flu How Trending Ingredients Influence the Gut Microbiome on a Molecular Level By www.preparedfoods.com Published On :: Fri, 24 Sep 2021 05:00:00 -0400 Ingredients that affect gut health are characterized as prebiotics, probiotics, synbiotics, and newly defined “postbiotics.” Ongoing research is elucidating the mechanisms by which these ingredients confer health benefits, demonstrating how trending ingredients such as fiber affect the gut microbiome on a molecular level, by interaction with microorganisms either directly or within intestinal cells. Full Article
flu How digestion, the Microbiome, and Gut Health Could Influence Cognition and Mental Well-Being By www.preparedfoods.com Published On :: Wed, 24 Nov 2021 05:00:00 -0500 Mounting research into causes of dementia and cognitive decline have produced the recognition that two of the potentially modifiable risk factors into these conditions are diet and exercise. In a recent study at King’s College, London 418 adults age 65 and up were tested every two to three years over a 12-year period. Results revealed that cognitive decline and Alzheimer’s Disease were linked to levels of neural stem cell death. Importantly, underlying which was low levels of vitamin D, carotenoids, and lipids Full Article
flu Versatrim's VersaCap Offers Custom, Matching, Flush Stair Treads By www.floortrendsmag.com Published On :: Fri, 11 Aug 2023 12:00:00 -0400 VersaCap is used to create custom, matching, flush stair treads and returns that perfectly compliment the floor plank to provide an elegant cohesive look. Full Article
flu Health Claims Particularly Likely to Influence Younger Consumers, Survey Finds By www.foodengineeringmag.com Published On :: Wed, 11 Sep 2024 08:53:52 -0400 The ingredients most likely to influence purchasing decisions were probiotics, vitamins and minerals and fiber. Full Article
flu Pets Continue to Influence Home Renovation Decisions, Houzz Study Finds By www.floortrendsmag.com Published On :: Mon, 26 Aug 2024 14:00:00 -0400 Houzz's 2024 study reveals nearly half of pet owners prioritize their animals when renovating, and flooring was the most popular upgrade. Full Article
flu Perception of professionals on factors influencing skilled labor shortages in the Nigerian construction industry By academicjournals.org Published On :: Sat, 31 Aug 2024 00:00:00 +0100 The construction industry in Nigeria plays a pivotal role in economic growth, yet it faces a critical challenge: a shortage of skilled labor. This study aims to identify the key factors influencing skilled labor availability in Nigerias construction sector and propose actionable solutions. Through an extensive literature review and distribution of questionnaires to construction professionals... Full Article
flu Temporal tensions in young adults’ efforts towards influencing institutional climate action. By ezproxy.scu.edu.au Published On :: Tue, 14 Nov 2023 00:00:00 -0500 Children's Geographies; 11/14/2023(AN 173642381); ISSN: 14733285Academic Search Premier Full Article
flu Geography of children's worry during the COVID-19 pandemic: insights into variations, influences, and implications. By ezproxy.scu.edu.au Published On :: Thu, 01 Feb 2024 00:00:00 -0500 Children's Geographies; 02/01/2024(AN 175911763); ISSN: 14733285Academic Search Premier Full Article AUSTRALIA COVID-19 pandemic MENTAL health services WORRY CHILDREN'S health SCHOOL children CHILD care
flu The influence of the physical environment on social behavior, school climate, and bullying in schools. By ezproxy.scu.edu.au Published On :: Thu, 01 Feb 2024 00:00:00 -0500 Children's Geographies; 02/01/2024(AN 175911761); ISSN: 14733285Academic Search Premier Full Article SCHOOL bullying SCHOOL environment SOCIAL context ENVIRONMENTAL psychology BULLYING prevention SCHOOL children
flu The influence of gender on young women's everyday (im)mobilities in Inverness, Scotland. By ezproxy.scu.edu.au Published On :: Mon, 01 Apr 2024 00:00:00 -0400 Children's Geographies; 04/01/2024(AN 178088143); ISSN: 14733285Academic Search Premier Full Article SCOTLAND INVERNESS (Scotland) YOUNG women FEMININE identity GENDER WOMEN travelers PARENT attitudes
flu The Influence of Clan Culture on the Demand for Family Commercial Health Insurance: The Case of China By ifp.nyu.edu Published On :: Sat, 12 Oct 2024 00:04:00 +0000 Journal of Family History, Ahead of Print. This article examines the reasons for the underdevelopment of commercial health insurance as a family risk-sharing mechanism, from the viewpoint of traditional Chinese clan culture. Using genealogical data to create city-level indicators of clan culture, this study investigates its impact on the demand for family-oriented commercial health insurance. […] The post The Influence of Clan Culture on the Demand for Family Commercial Health Insurance: The Case of China was curated by information for practice. Full Article History
flu Factors Influencing Palliative and End-of-Life Care for Adults with Intellectual Disabilities: A Scoping Review of Health and Care Workers’ Experiences By ifp.nyu.edu Published On :: Mon, 28 Oct 2024 05:14:38 +0000 Volume 20, Issue 3, July-September 2024, Page 292-310. Read the full article › The post Factors Influencing Palliative and End-of-Life Care for Adults with Intellectual Disabilities: A Scoping Review of Health and Care Workers’ Experiences was curated by information for practice. Full Article Meta-analyses - Systematic Reviews
flu Factors Influencing the Translation of Evidence Into Clinical Practice for Hospital Allied Health Professionals in Terms of the Domains of Behaviour Change Theory: A Systematic Review By ifp.nyu.edu Published On :: Tue, 29 Oct 2024 19:32:38 +0000 Evaluation &the Health Professions, Ahead of Print. This systematic review provides an overview of the unique challenges allied health professions face in the translation and implementation of evidence into practice, which remain relatively under reported and uninformed by a theoretical basis of behaviour change. MEDLINE, EMBASE, CINAHL and Scopus databases from 2010 to 2022 were […] The post Factors Influencing the Translation of Evidence Into Clinical Practice for Hospital Allied Health Professionals in Terms of the Domains of Behaviour Change Theory: A Systematic Review was curated by information for practice. Full Article Meta-analyses - Systematic Reviews
flu New York Child Care Subsidy Staff Describe How Policy Implementation Influences Latino Families’ Receipt of Subsidies By ifp.nyu.edu Published On :: Sat, 02 Nov 2024 23:02:27 +0000 The post New York Child Care Subsidy Staff Describe How Policy Implementation Influences Latino Families’ Receipt of Subsidies was curated by information for practice. Full Article Grey Literature
flu Narrative construction of vocational identity in university students: The role of influential experiences and significant others in the framework of cultural psychology By ifp.nyu.edu Published On :: Mon, 04 Nov 2024 15:31:47 +0000 Culture &Psychology, Ahead of Print. This study sought to understand the process of construction of the vocational identity of university students. Assuming cultural psychology as a theoretical reference, a qualitative methodology was adopted, with a narrative perspective. In-depth interviews were conducted with 20 participants, male and female engineering, and psychology students from two universities in […] The post Narrative construction of vocational identity in university students: The role of influential experiences and significant others in the framework of cultural psychology was curated by information for practice. Full Article Journal Article Abstracts
flu Christians must be 'major influencers' in American politics, say activists on opposite sides By www.christianpost.com Published On :: Sat, 02 Nov 2024 20:28:58 -0400 Two Christian activists urged fellow believers to remain active in politics, contending that they have an obligation to become “major influencers” in American society by restoring civility to political discourse. Full Article
flu Christian social media influencer's prayer with satanist goes viral By www.christianpost.com Published On :: Mon, 05 Aug 2024 17:08:37 -0400 A Christian social media influencer recently shared a video of his encounter with a satanist and his prayer for the man that has since gone viral. Full Article
flu NMFTA influences next generation of cybersecurity professionals at CyberTruck Challenge By www.retailtechnologyreview.com Published On :: Sat, 13 Nov 4460 17:20:54 +0000 The National Motor Freight Traffic Association, Inc. (NMFTA) served as the lead sponsor for the CyberTruck Challenge. This year marked the third year that NMFTA had served in this sponsorship role. Full Article Surveillance and Security Exhibitions and Events Cyber Security
flu Global study from Checkout.com reveals Generation Alpha’s rising influence in Digital Economy By www.retailtechnologyreview.com Published On :: Sat, 13 Nov 6060 17:29:50 +0000 A global study by Checkout.com, the global digital payments company, highlights the consumer buying behaviour which is powering today’s digital economy. The research, conducted across the UK, US, UAE and China, reveals a number of trends, including the growing spending power of Generation Alpha. Full Article Data Capture Retail Supply Chain Critical Issues Payment Technology
flu What Happens in Aquarius Season? A Deep Dive Into Its Cosmic Influence By entertainment.howstuffworks.com Published On :: Mon, 11 Nov 2024 05:00:04 -0500 Explore Aquarius Season's unique energy, from innovation to social connection. Learn how this zodiac period influences creativity, relationships, and self-expression. Full Article
flu 2,4-Dichloro-6-{N-[2-(trifluoromethyl)phenyl]carboximidoyl}phenol By journals.iucr.org Published On :: The title compound was synthesized by the condensation between trifluoromethylaniline and dichlorosalicylaldehyde by nucleophilic addition, forming a hemiaminal, followed by a dehydration to generate an imine. The compound crystallizes in an orthorhombic Pbca (Z = 8) space group with a dihedral angle of 44.70 (5)° between the two aromatic rings. In the crystal, the molecules pack together to form a zigzag pattern along the c axis. Full Article text
flu Variable stoichiometry and salt-cocrystal intermediate in the multicomponents of flucytosine: structural elucidation and its impact on stability By journals.iucr.org Published On :: Five multicomponent solid forms of an antifungal drug flucytosine are reported with a hygroscopic stability study. A detailed CSD search on the cocrystal/salts of flucytosine is evaluated and correlated the structures based on bond angles and bond distances. Full Article text
flu Crystal structures of three uranyl–acetate–bipyridine complexes crystallized from hydraulic fracking fluid By journals.iucr.org Published On :: 2024-01-01 Hydraulic fracking exposes shale plays to acidic hydraulic fracking fluid (HFF), releasing toxic uranium (U) along with the desired oil and gas. With no existing methods to ensure U remains sequestered in the shale, this study sought to add organic ligands to HFF to explore potential U retention in shale plays. To test this possibility, incubations were set up in which uranyl acetate and one organic bipyridine ligand (either 2,2'-, 2,3'-, 2,4'-, or 4,4'-bipyridine) were added to pristine HFF as the crystallization medium. After several months and complete evaporation of all volatiles, bulk yellow crystalline material was obtained from the incubations, three of which yielded crystals suitable for single-crystal analysis, resulting in two novel structures and a high-quality structure of a previously described compound. The UO2VI acetate complexes bis(acetato-κ2O,O')(2,2'-bipyridine-κ2N,N')dioxidouranium(VI), [U(C2H3O2)2O2(C10H8N2)2] or [2,2'-bipyridine]UVIO2(CH3CO2)2, (I), and bis(acetato-κ2O,O')(2,4'-bipyridine-κN1')dioxidouranium(VI), [U(C2H3O2)2O2(C10H8N2)2] or [2,4'-bipyridine]2UVIO2(CH3CO2)2, (III), contain eight-coordinate UVI in a pseudo-hexagonal bipyramidal coordination geometry and are molecular, packing via weak C—H...O/N interactions, whereas catena-poly[bis(2,3'-bipyridinium) [di-μ-acetato-μ3-hydroxido-μ-hydroxido-di-μ3-oxido-hexaoxidotriuranium(VI)]–2,3'-bipyridine–water (1/1/1)], (C10H9N2)2[U3(C2H3O2)2O8(OH)2]·C10H8N2·H2O or {[2,3'-bipyridinium]2[2,3'-bipyridine][(UVIO2)3(O)2(OH)2(CH3CO2)2·H2O]}n, (II), forms an ionic one-dimensional polymer with seven-coordinate pentagonal bipyramidal UVI centers and hydrogen-bonding interactions within each chain. The formation of these crystals could indicate the potential for bipyridine to bind with U in shale during fracking, which will be explored in a future study via ICP-MS (inductively coupled plasma mass spectrometry) analyses of U concentration in HFF/bipyridine/shale incubations. The variation seen here between the molecular structures may indicate variance in the ability of bipyridine isomers to form complexes with U, which could impact their ability to retain U within shale in the context of fracking. Full Article text
flu A micro-beamstop with transmission detection by fluorescence for scanning-beam synchrotron scattering beamlines By journals.iucr.org Published On :: The correct determination of X-ray transmission at X-ray nanoprobes equipped with small beamstops for small- and wide-angle X-ray scattering collection is an unsolved problem with huge implications for data correction pipelines. We present a cost-effective solution to detect the transmission via the X-ray fluorescence of the beamstop with an avalanche photodiode. Full Article text
flu Towards expansion of the MATTS data bank with heavier elements: the influence of the wavefunction basis set on the multipole model derived from the wavefunction By journals.iucr.org Published On :: This study examines the quality of charge density obtained by fitting the multipole model to wavefunctions in different basis sets. The complex analysis reveals that changing the basis set quality from double- to triple-zeta can notably improve the charge density related properties of a multipole model. Full Article text
flu High accuracy, high resolution measurements of fluorescence in manganese using extended-range high-energy-resolution fluorescence detection By journals.iucr.org Published On :: We explain analysis of RIXS, HERFD and XR-HERFD data to discover new physical processes in manganese and manganese-containing materials, by applying our new technique XR-HERFD, developed from high resolution RIXS and HERFD. Full Article text
flu Variable temperature studies of tetrapyridinesilver(I) hexafluorophosphate and tetrapyridinesilver(I) hexafluoroantimonate By journals.iucr.org Published On :: Structures of tetrapyridinesilver(I) hexafluorophosphate and tetrapyridine silver(I) hexafluoroantimonate are reported from data collected at 300 K and 100 K. Full Article text
flu A micro-beamstop with transmission detection by fluorescence for scanning-beam synchrotron scattering beamlines By journals.iucr.org Published On :: 2024-10-29 Quantitative X-ray diffraction approaches require careful correction for sample transmission. Though this is a routine task at state-of-the-art small-angle X-ray scattering (SAXS), wide-angle X-ray scattering (WAXS) or diffraction beamlines at synchrotron facilities, the transmission signal cannot be recorded concurrently with SAXS/WAXS when using the small, sub-millimetre beamstops at many X-ray nanoprobes during SAXS/WAXS experiments due to the divergence-limited size of the beamstop and the generally tight geometry. This is detrimental to the data quality and often the only solution is to re-scan the sample with a PIN photodiode as a detector to obtain transmission values. In this manuscript, we present a simple yet effective solution to this problem in the form of a small beamstop with an inlaid metal target for optimal fluorescence yield. This fluorescence can be detected with a high-sensitivity avalanche photodiode and provides a linear counter to determine the sample transmission. Full Article text
flu Influence of device configuration and noise on a machine learning predictor for the selection of nanoparticle small-angle X-ray scattering models By journals.iucr.org Published On :: 2024-09-23 Small-angle X-ray scattering (SAXS) is a widely used method for nanoparticle characterization. A common approach to analysing nanoparticles in solution by SAXS involves fitting the curve using a parametric model that relates real-space parameters, such as nanoparticle size and electron density, to intensity values in reciprocal space. Selecting the optimal model is a crucial step in terms of analysis quality and can be time-consuming and complex. Several studies have proposed effective methods, based on machine learning, to automate the model selection step. Deploying these methods in software intended for both researchers and industry raises several issues. The diversity of SAXS instrumentation requires assessment of the robustness of these methods on data from various machine configurations, involving significant variations in the q-space ranges and highly variable signal-to-noise ratios (SNR) from one data set to another. In the case of laboratory instrumentation, data acquisition can be time-consuming and there is no universal criterion for defining an optimal acquisition time. This paper presents an approach that revisits the nanoparticle model selection method proposed by Monge et al. [Acta Cryst. (2024), A80, 202–212], evaluating and enhancing its robustness on data from device configurations not seen during training, by expanding the data set used for training. The influence of SNR on predictor robustness is then assessed, improved, and used to propose a stopping criterion for optimizing the trade-off between exposure time and data quality. Full Article text
flu Open-source electrochemical cell for in situ X-ray absorption spectroscopy in transmission and fluorescence modes By journals.iucr.org Published On :: 2024-02-02 X-ray spectroscopy is a valuable technique for the study of many materials systems. Characterizing reactions in situ and operando can reveal complex reaction kinetics, which is crucial to understanding active site composition and reaction mechanisms. In this project, the design, fabrication and testing of an open-source and easy-to-fabricate electrochemical cell for in situ electrochemistry compatible with X-ray absorption spectroscopy in both transmission and fluorescence modes are accomplished via windows with large opening angles on both the upstream and downstream sides of the cell. Using a hobbyist computer numerical control machine and free 3D CAD software, anyone can make a reliable electrochemical cell using this design. Onion-like carbon nanoparticles, with a 1:3 iron-to-cobalt ratio, were drop-coated onto carbon paper for testing in situ X-ray absorption spectroscopy. Cyclic voltammetry of the carbon paper showed the expected behavior, with no increased ohmic drop, even in sandwiched cells. Chronoamperometry was used to apply 0.4 V versus reversible hydrogen electrode, with and without 15 min of oxygen purging to ensure that the electrochemical cell does not provide any artefacts due to gas purging. The XANES and EXAFS spectra showed no differences with and without oxygen, as expected at 0.4 V, without any artefacts due to gas purging. The development of this open-source electrochemical cell design allows for improved collection of in situ X-ray absorption spectroscopy data and enables researchers to perform both transmission and fluorescence simultaneously. It additionally addresses key practical considerations including gas purging, reduced ionic resistance and leak prevention. Full Article text
flu Quantifying bunch-mode influence on photon-counting detectors at SPring-8 By journals.iucr.org Published On :: 2024-02-16 Count-loss characteristics of photon-counting 2D detectors are demonstrated for eight bunch-modes at SPring-8 through Monte Carlo simulations. As an indicator, the effective maximum count rate was introduced to signify the X-ray intensity that the detector can count with a linearity of 1% or better after applying a count-loss correction in each bunch-mode. The effective maximum count rate is revealed to vary depending on the bunch-mode and the intrinsic dead time of the detectors, ranging from 0.012 to 0.916 Mcps (megacounts per second) for a 120 ns dead time, 0.009 to 0.807 Mcps for a 0.5 µs dead time and 0.020 to 0.273 Mcps for a 3 µs intrinsic detector dead time. Even with equal-interval bunch-modes at SPring-8, the effective maximum count rate does not exceed 1 Mcps pixel−1. In other words, to obtain data with a linearity better than 1%, the maximum intensity of X-rays entering the detector should be reduced to 1 Mcps pixel−1 or less, and, in some cases, even lower, depending on the bunch-mode. When applying count-loss correction using optimized dead times tailored to each bunch-mode, the effective maximum count rate exceeds the values above. However, differences in the effective maximum count rate due to bunch-modes persist. Users of photon-counting 2D detectors are encouraged to familiarize themselves with the count-loss characteristics dependent on bunch-mode, and to conduct experiments accordingly. In addition, when designing the time structure of bunch-modes at synchrotron radiation facilities, it is essential to take into account the impact on experiments using photon-counting 2D detectors. Full Article text
flu PEPICO analysis of catalytic reactor effluents towards quantitative isomer discrimination: DME conversion over a ZSM-5 zeolite By journals.iucr.org Published On :: 2024-06-25 The methanol-to-hydrocarbons (MTH) process involves the conversion of methanol, a C1 feedstock that can be produced from green sources, into hydrocarbons using shape-selective microporous acidic catalysts – zeolite and zeotypes. This reaction yields a complex mixture of species, some of which are highly reactive and/or present in several isomeric forms, posing significant challenges for effluent analysis. Conventional gas-phase chromatography (GC) is typically employed for the analysis of reaction products in laboratory flow reactors. However, GC is not suitable for the detection of highly reactive intermediates such as ketene or formaldehyde and is not suitable for kinetic studies under well defined low pressure conditions. Photoelectron–photoion coincidence (PEPICO) spectroscopy has emerged as a powerful analytical tool for unraveling complex compositions of catalytic effluents, but its availability is limited to a handful of facilities worldwide. Herein, PEPICO analysis of catalytic reactor effluents has been implemented at the FinEstBeAMS beamline of MAX IV Laboratory. The conversion of dimethyl ether (DME) on a zeolite catalyst (ZSM-5-MFI27) is used as a prototypical model reaction producing a wide distribution of hydrocarbon products. Since in zeolites methanol is quickly equilibrated with DME, this reaction can be used to probe vast sub-networks of the full MTH process, while eliminating or at least slowing down methanol-induced secondary reactions and catalyst deactivation. Quantitative discrimination of xylene isomers in the effluent stream is achieved by deconvoluting the coincidence photoelectron spectra. Full Article text
flu Methyl 1-(4-fluorobenzyl)-1H-indazole-3-carboxylate By journals.iucr.org Published On :: 2023-11-23 The title compound, C16H13FN2O2, was synthesized by nucleophilic substitution of the indazole N—H hydrogen atom of methyl 1H-indazole-3-carboxylate with 1-(bromomethyl)-4-fluorobenzene. In the crystal, some hydrogen-bond-like interactions are observed. Full Article text
flu (4-Butyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane)rhodium(I) tetrafluoridoborate By journals.iucr.org Published On :: 2024-01-26 In the title triazole-based N-heterocyclic carbene rhodium(I) cationic complex with a tetrafluoridoborate counter-anion, [Rh(C8H12)(C8H15N3)(C18H15P)]BF4, which crystallizes with two cations and two anions in the asymmetric unit, the Rh center has a distorted square-planar coordination geometry with expected bond distances. Several nonclassical C—H⋯F hydrogen-bonding interactions help to consolidate the packing. Two of the F atoms of one of the anions are disordered over adjacent sites in a 0.814 (4):0.186 (4) ratio. Full Article text
flu Bis[2,6-bis(benzimidazol-2-yl)pyridine-κ3N,N',N'']nickel(II) bis(trifluoromethanesulfonate) diethyl ether monosolvate By journals.iucr.org Published On :: 2024-01-31 In the title complex, [Ni(C19H13N5)2](CF3SO3)2·(CH3CH2)2O, the central NiII atom is sixfold coordinated by three nitrogen atoms of each 2,6-bis(2-benzimidazolyl)pyridine ligand in a distorted octahedral geometry with two trifluoromethanesulfonate ions and a molecule of diethyl ether completing the outer coordination sphere of the complex. Hydrogen bonding contributes to the organization of the asymmetric units in columns along the a axis generating a porous supramolecular structure. The structure was refined as a two-component twin with a refined BASF value of 0.4104 (13). Full Article text
flu (2,2'-Bipyridine-κ2N,N')(4,4'-dimethoxy-2,2'-bipyridine-κ2N,N')palladium(II) bis(trifluoromethanesulfonate) By journals.iucr.org Published On :: 2024-02-08 In the title complex salt, [Pd(C10H8N2)(C12H12N2O2)](CF3SO3)2, the palladium(II) atom is fourfold coordinated by two chelating ligands, 2,2'-bipyridine and 4,4'-dimethoxy-2,2'-bipyridine, in a distorted square-planar environment. In the crystal, weak π–π stacking interactions between the 2,2'-bipyridine rings [centroid-to-centroid distances = 3.8984 (19) Å] and between the 4,4'-dimethoxy-2,2'-bipyridine rings [centroid-to-centroid distances = 3.747 (18) Å] contribute to the alignment of the complex cations in columns parallel to the b-axis direction. Full Article text
flu Aquabis(2,2'-bipyridine-κ2N,N')(isonicotinamide-κN)ruthenium(II) bis(trifluoromethanesulfonate) By journals.iucr.org Published On :: 2024-02-08 In the title complex, [Ru(C10H8N2)2(C6H6N2O)(H2O)](CF3SO3)2, the central RuII atom is sixfold coordinated by two bidentate 2,2'-bipyridine, an isonicotinamide ligand, and a water molecule in a distorted octahedral environment with trifluoromethanesulfonate ions completing the outer coordination sphere of the complex. Hydrogen bonding involving the water molecule and weak π–π stacking interactions between the pyridyl rings in adjacent molecules contribute to the alignment of the complexes in columns parallel to the c axis. Full Article text
flu 4-Fluoro-2-(phenylamino)benzoic acid By journals.iucr.org Published On :: 2024-03-06 The title compound, C13H10FNO2, was obtained by the reaction of 2-bromo-4-fluorobenzoic acid with aniline. There are two independent molecules, A and B, in the asymmetric unit, with slight conformational differences: the dihedral angles between the aromatic rings are 55.63 (5) and 52.65 (5)°. Both molecules feature an intramolecular N—H⋯O hydrogen bond. In the crystal, the molecules are linked by pairwise O—H⋯O hydrogen bonds to form A–B acid–acid dimers and weak C—H⋯F interactions further connect the dimers. Full Article text
flu 4-Fluorobenzyl (Z)-2-(2-oxoindolin-3-ylidene)hydrazine-1-carbodithioate By journals.iucr.org Published On :: 2024-03-19 The title compound, C16H12FN3OS, a fluorinated dithiocarbazate imine derivative, was synthesized by the one-pot, multi-component condensation reaction of hydrazine hydrate, carbon disulfide, 4-fluorobenzyl chloride and isatin. The compound demonstrates near-planarity across much of the molecule in the solid state and a Z configuration for the azomethine C=N bond. The Z form is further stabilized by the presence of an intramolecular N—H⋯O hydrogen bond. In the extended structure, molecules are linked into dimers by N—H⋯O hydrogen bonds and further connected into chains along either [2overline{1}0] or [100] by weak C—H⋯S and C—H⋯F hydrogen bonds, which further link into corrugated sheets and in combination form the overall three-dimensional network. Full Article text
flu Bis[2,6-bis(1H-benzimidazol-2-yl)pyridine]ruthenium(II) bis(hexafluoridophosphate) diethyl ether trisolvate By journals.iucr.org Published On :: 2024-03-28 The title compound, [Ru(C19H13N5)2](PF6)2·3C4H10O, was obtained from the reaction of Ru(bimpy)Cl3 [bimpy is 2,6-bis(1H-benzimidazol-2-yl)pyridine] and bimpy in refluxing ethanol followed by recrystallization from diethyl ether/acetonitrile. At 125 K the complex has orthorhombic (Pca21) symmetry. It is remarkable that the structure is almost centrosymmetric. However, refinement in space group Pbcn leads to disorder and definitely worse results. It is of interest with respect to potential catalytic reduction of CO2. The structure displays N—H⋯O, N—H⋯F hydrogen bonding and significant π–π stacking and C—H⋯π stacking interactions. Full Article text
flu (5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-ido-κN1)(1,4,8,11-tetraazacyclotetradecane-κ4N)zinc(II) perchlorate By journals.iucr.org Published On :: 2024-05-21 In the structure of the title complex, [Zn(C4H2FN2O2)(C10H24N4)]ClO4, the zinc(II) ion forms coordination bonds with the four nitrogen atoms of cyclam (1,4,8,11-tetraazacyclotetradecane or [14]aneN4) as well as with the nitrogen atom of a deprotonated 5-fluorouracil ion (FU−). Cyclam adopts a trans-I type conformation within this structure. The coordination structure of the zinc(II) ion is a square pyramid with a distorted base plane formed by the four nitrogen atoms of the cyclam. FU− engages in intermolecular hydrogen bonding with neighboring FU− molecules and with the cyclam molecule. Full Article text
flu (4-Butyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane)iridium(I) tetrafluoridoborate By journals.iucr.org Published On :: 2024-06-07 The title compound, [Ir(C8H12)(C8H15N3)(C18H15P)]BF4, a new triazole-based N-heterocyclic carbene iridium(I) cationic complex with a tetrafluoridoborate counter-anion, crystallizes with two cations and two anions in the asymmetric unit of space group Pc. The Ir centers of the cations have distorted square-planar conformations, formed by a bidentate (η2 + η2) cycloocta-1,5-diene (COD) ligand, an N-heterocyclic carbene and a triphenylphosphane ligand with the NHC carbon atom and P atom being cis. In the extended structure, non-classical C–H⋯F hydrogen bonds, one of which is notably short (H⋯F = 2.21 Å), link the cations and anions. The carbon atoms of one of the COD ligands are disordered over adjacent sites in a 0.62:0.38 ratio. Full Article text
flu [(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate By journals.iucr.org Published On :: 2024-08-02 A new, cationic N-heterocyclic carbene RhI complex with a tetrafluoridoborate counter-anion, [Rh(C8H12)(C8H15N3)(C18H15P)]BF4, has been synthesized and structurally characterized. There are two independent ion pairs in the asymmetric unit. Each complex cation exhibits a distorted square-planar conformation around the RhI atom. Bond lengths and bond angles are as expected for an Rh–NHC complex. There are several close, non-standard C—H⋯F hydrogen-bonding interactions between the ions. One of the tetrafluoridoborate anions shows statistical disorder of the F atoms. Full Article text
flu Bis[2-(isoquinolin-1-yl)phenyl-κ2N,C1](2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline-κ2N,N')iridium(III) hexafluoridophosphate methanol monosolvate By journals.iucr.org Published On :: 2024-09-06 The title compound, [Ir(C15H10N)2(C19H12N4)]PF6·CH3OH, crystallizes in the C2/c space group with one monocationic iridium complex, one hexafluoridophosphate anion, and one methanol solvent molecule of crystallization in the asymmetric unit, all in general positions. The anion and solvent are linked to the iridium complex cation via hydrogen bonding. All bond lengths and angles fall into expected ranges compared to similar compounds. Full Article text
flu Redetermined structure of methyl 3-{4,4-difluoro-2-[2-(methoxycarbonyl)ethyl]-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacen-6-yl}propionate By journals.iucr.org Published On :: 2024-09-17 In the title compound, C21H27BF2N2O4, a highly fluorescent boron–dipyrromethene dye, the methylpropionate moieties have different conformations. In the crystal, weak C—H⋯F and C—H⋯O interactions link the molecules. Some optical properties are presented. Full Article text
flu Δ-Bis[(S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolato-κ2N,O1](1,10-phenanthroline-κ2N,N')ruthenium(III) hexafluoridophosphate By journals.iucr.org Published On :: 2024-09-17 The title compound, [Ru(C12H14NO2)2(C12H8N2)]PF6 crystallizes in the tetragonal Sohnke space group P41212. The two bidentate chiral salicyloxazoline ligands and the phenanthroline co-ligand coordinate to the central RuIII atom through N,O and N,N atom pairs to form bite angles of 89.76 (15) and 79.0 (2)°, respectively. The octahedral coordination of the bidentate ligands leads to a propeller-like shape, which induces metal-centered chirality onto the complex, with a right-handed (Δ) absolute configuration [the Flack parameter value is −0.003 (14)]. Both the complex cation and the disordered PF6− counter-anion are located on twofold rotation axes. Apart from Coulombic forces, the crystal cohesion is ensured by non-classical C—H⋯O and C—H⋯F interactions. Full Article text
flu [(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane hemisolvate By journals.iucr.org Published On :: 2024-09-30 A new triazole-based N-heterocyclic carbene IrI cationic complex with a tetrafluoridoborate counter-anion and hemi-solvating dichloromethane, [Ir(C8H12)(C8H15N3)(C18H15P)]BF4·0.5CH2Cl2, has been synthesized and structurally characterized. There are two independent ion pairs in the asymmetric unit and one dichloromethane solvent molecule per two ion pairs. The cationic complex exhibits a distorted square-planar conformation around the IrI atom, formed by a bidentate cycloocta-1,5,diene (COD) ligand, a triphenylphosphane ligand, and an N-heterocyclic carbene (NHC). There are several close non-standard H⋯F hydrogen-bonding interactions that orient the tetrafluoridoborate anions with respect to the IrI complex molecules. The complex shows promising catalytic activity in transfer hydrogenation reactions. The structure was refined as a non-merohedral twin, and one of the COD molecules is statistically disordered. Full Article text
flu Using cocrystals as a tool to study non-crystallizing molecules: crystal structure, Hirshfeld surface analysis and computational study of the 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine and acetic By journals.iucr.org Published On :: 2024-07-05 Using a 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine with acetic acid, C12H8F2N2·C2H4O2, we investigate the influence of F atoms introduced to the aromatic ring on promoting π–π interactions. The cocrystal crystallizes in the triclinic space group P1. Through crystallographic analysis and computational studies, we reveal the molecular arrangement within this cocrystal, demonstrating the presence of hydrogen bonding between the acetic acid molecule and the pyridyl group, along with π–π interactions between the aromatic rings. Our findings highlight the importance of F atoms in promoting π–π interactions without necessitating full halogenation of the aromatic ring. Full Article text
flu Crystal structure elucidation of a geminal and vicinal bis(trifluoromethanesulfonate) ester By journals.iucr.org Published On :: 2024-06-14 Geminal and vicinal bis(trifluoromethanesulfonate) esters are highly reactive alkylene synthons used as potent electrophiles in the macrocyclization of imidazoles and the transformation of bypyridines to diquat derivatives via nucleophilic substitution reactions. Herein we report the crystal structures of methylene (C3H2F6O6S2) and ethylene bis(trifluoromethanesulfonate) (C4H4F6O6S2), the first examples of a geminal and vicinal bis(trifluoromethanesulfonate) ester characterized by single-crystal X-ray diffraction (SC-XRD). With melting points slightly below ambient temperature, both reported bis(trifluoromethanesulfonate)s are air- and moisture-sensitive oils and were crystallized at 277 K to afford two-component non-merohedrally twinned crystals. The dominant interactions present in both compounds are non-classical C—H⋯O hydrogen bonds and intermolecular C—F⋯F—C interactions between trifluoromethyl groups. Molecular electrostatic potential (MEP) calculations by DFT-D3 helped to quantify the polarity between O⋯H and F⋯F contacts to rationalize the self-sorting of both bis(trifluoromethanesulfonate) esters in polar (non-fluorous) and non-polar (fluorous) domains within the crystal structure. Full Article text
flu Concerning the structures of Lewis base adducts of titanium(IV) hexafluoroisopropoxide By journals.iucr.org Published On :: 2024-08-13 The reaction of titanium(IV) chloride with sodium hexafluoroisopropoxide, carried out in hexafluoroisopropanol, produces titanium(IV) hexafluoroisopropoxide, which is a liquid at room temperature. Recrystallization from coordinating solvents, such as acetonitrile or tetrahydrofuran, results in the formation of bis-solvate complexes. These compounds are of interest as possible Ziegler–Natta polymerization catalysts. The acetonitrile complex had been structurally characterized previously and adopts a distorted octahedral structure in which the nitrile ligands adopt a cis configuration, with nitrogen lone pairs coordinated to the metal. The low-melting tetrahydrofuran complex has not provided crystals suitable for single-crystal X-ray analysis. However, the structure of chloridotris(hexafluoroisopropoxido-κO)bis(tetrahydrofuran-κO)titanium(IV), [Ti(C3HF6O)3Cl(C4H8O)2], has been obtained and adopts a distorted octahedral coordination geometry, with a facial arrangement of the alkoxide ligands and adjacent tetrahydrofuran ligands, coordinated by way of metal–oxygen polar coordinate interactions. Full Article text