mine CFI’s WearCoat 440FS Epoxy Floor Coating Formulated to Resist Amine Blush By www.floortrendsmag.com Published On :: Wed, 08 Dec 2021 12:00:00 -0500 A common issue with cool-temperature floor coating jobs, amine blush is an oily surface imperfection caused by moisture or dew settling on uncured epoxy. Full Article
mine Minerva Foods Acquires Slaughtering and Deboning Plants from Marfig By www.foodengineeringmag.com Published On :: Tue, 29 Oct 2024 09:21:00 -0400 Minerva Foods will have the capacity to slaughter 22,336 head a day in 21 plants in the Brazilian market. Full Article
mine On foot or by car: what determines children's active school travel? By ezproxy.scu.edu.au Published On :: Fri, 01 Apr 2022 00:00:00 -0400 Children's Geographies; 04/01/2022(AN 155952642); ISSN: 14733285Academic Search Premier Full Article LEIPZIG (Germany) SUBURBS CHOICE of transportation SOCIOECONOMIC factors PHYSICAL activity SCHOOL districts LOGISTIC regression analysis SCHOOL buses
mine Considering Sex, Gender, and Equity Factors in Methamphetamine Interventions: Findings From a Scoping Review By ifp.nyu.edu Published On :: Mon, 04 Nov 2024 14:36:40 +0000 Objectives: Methamphetamine use is associated with numerous negative health and social concerns in Canada. Sex and gender-related factors play a crucial role in the uptake, patterns of use, responses, and treatment outcomes. This scoping review examines academic evidence on methamphetamine interventions that incorporate sex, gender, trauma, and/or equity elements. Materials and Methods: Research question #1 […] The post Considering Sex, Gender, and Equity Factors in Methamphetamine Interventions: Findings From a Scoping Review was curated by information for practice. Full Article Meta-analyses - Systematic Reviews
mine AJP Editor Spotlight: Risk of Incident Psychosis and Mania With Prescription Amphetamines By ifp.nyu.edu Published On :: Fri, 11 Oct 2024 03:51:48 +0000 The post AJP Editor Spotlight: Risk of Incident Psychosis and Mania With Prescription Amphetamines was curated by information for practice. Full Article Video
mine Naturalistic Study of Ketamine in the Treatment of Depression By ifp.nyu.edu Published On :: Wed, 23 Oct 2024 01:33:40 +0000 The post Naturalistic Study of Ketamine in the Treatment of Depression was curated by information for practice. Full Article Clinical Trials
mine Efficacy and Safety of Sustained-release Dexamphetamine in Patients With Moderate to Severe Cocaine Use Disorder By ifp.nyu.edu Published On :: Wed, 23 Oct 2024 18:39:05 +0000 The post Efficacy and Safety of Sustained-release Dexamphetamine in Patients With Moderate to Severe Cocaine Use Disorder was curated by information for practice. Full Article Clinical Trials
mine A Ketamine-assisted Group Therapy Intervention for Spanish-speaking Adults With Depression By ifp.nyu.edu Published On :: Wed, 13 Nov 2024 02:44:50 +0000 The post A Ketamine-assisted Group Therapy Intervention for Spanish-speaking Adults With Depression was curated by information for practice. Full Article Clinical Trials
mine Favorite NewsCuts? Here are mine. By blogs.mprnews.org Published On :: Fri, 31 May 2019 16:06:19 +0000 Collins came in every day and made stuff that people wanted – really wanted – to read. That’s the best compliment anyone could ever get as a writer and reporter. He delivered the goods to the audience online and on the air. Full Article You should meet ... Bob Collins Bob Collins
mine Infowars auction could determine whether Alex Jones is kicked off its platforms By www.mprnews.org Published On :: Wed, 13 Nov 2024 11:44:34 +0000 It's auction day for Alex Jones' Infowars. The Infowars studio and most other assets of the conspiracy theorist's company are expected to be sold off Wednesday. Full Article
mine The Discovery Institute Quote Mines Judge Jones By www.talkorigins.org Published On :: Added September 28, 2006: The Discovery Institute selectively quotes Judge Jones' decision in Kitzmiller v. Dover Area School District in aid of its "bait and switch" claim of scientific evidence in support of intelligent design. Full Article
mine The Discovery Institute Quote Mines Stephen Jay Gould By www.talkorigins.org Published On :: Added October 9, 2006: The newest addition to the Quote Mine Project shows how Casey Luskin of Discovery Institute misrepresents what Gould and others wrote in a brief for Daubert v. Merrell Dow Pharmaceuticals. Full Article
mine BTS Jimin to Release English Version of 'Be Mine' Friday By world.kbs.co.kr Published On :: 2024-08-02 Jimin of BTS is set to release an English version of the single 'Be Mine.' The singer's agency BigHit Music said that the track would be released on Friday. 'Be Mine' is a track listed in...[more...] Full Article
mine UK assessment of technology-critical minerals and metals - British Geological Survey By news.google.com Published On :: Thu, 12 Oct 2023 08:45:08 GMT UK assessment of technology-critical minerals and metals British Geological Survey Full Article
mine Rocks and minerals - British Geological Survey By news.google.com Published On :: Thu, 24 Sep 2020 01:15:38 GMT Rocks and minerals British Geological Survey Full Article
mine Mineral resource security and flows - British Geological Survey By news.google.com Published On :: Wed, 23 Sep 2020 16:25:01 GMT Mineral resource security and flows British Geological Survey Full Article
mine CMIC: critical minerals research review - British Geological Survey By news.google.com Published On :: Thu, 21 Dec 2023 08:00:00 GMT CMIC: critical minerals research review British Geological Survey Full Article
mine 2024 Mine Water Energy Symposium - British Geological Survey By news.google.com Published On :: Mon, 08 Apr 2024 13:14:44 GMT 2024 Mine Water Energy Symposium British Geological Survey Full Article
mine UK Minerals Yearbook 2023 now available to download - British Geological Survey By news.google.com Published On :: Tue, 04 Jun 2024 11:09:40 GMT UK Minerals Yearbook 2023 now available to download British Geological Survey Full Article
mine World Mineral Production 2018 to 2022 is now available - British Geological Survey By news.google.com Published On :: Tue, 09 Apr 2024 14:26:00 GMT World Mineral Production 2018 to 2022 is now available British Geological Survey Full Article
mine Crystal structure, Hirshfeld surface, DFT and molecular docking studies of 2-{4-[(E)-(4-acetylphenyl)diazenyl]phenyl}-1-(5-bromothiophen-2-yl)ethanone; a bromine⋯oxygen type contact By journals.iucr.org Published On :: The title compound is a non-liquid crystal molecule. The molecular crystal is consolidated by C—Br⋯O&z-dbnd;C type contacts running continuously along the [001] direction. Full Article text
mine Tetraaqua(ethane-1,2-diamine-κ2N,N')nickel(II) naphthalene-1,5-disulfonate dihydrate By journals.iucr.org Published On :: 2023-12-14 The reaction of ethane-1,2-diamine (en, C2H8N2), the sodium salt of naphthalene-1,5-disulfonic acid (H2NDS, C10H8O6S2), and nickel sulfate in an aqueous solution resulted in the formation of the title salt, [Ni(C2H8N2)(H2O)4](C10H6O6S2)·2H2O or [Ni(en)(H2O)4](NDS)·2H2O. In the asymmetric unit, one half of an [Ni(en)(H2O)4]2+ cation and one half of an NDS2− anion, and one water molecule of crystallization are present. The Ni2+ cation in the complex is positioned on a twofold rotation axis and exhibits a slight tetragonal distortion of the cis-NiO4N2 octahedron, with an Ni—N bond length of 2.0782 (16) Å, and Ni—O bond lengths of 2.1170 (13) Å and 2.0648 (14) Å. The anion is completed by inversion symmetry. In the extended structure, the cations, anions, and non-coordinating water molecules are connected by intermolecular N—H⋯O and O—H⋯O hydrogen bonding, as well as C—H⋯π interactions, forming a three-dimensional network. Full Article text
mine trans-Dichloridobis[(S)-(−)-1-(4-methylphenyl)ethylamine-κN]palladium(II) By journals.iucr.org Published On :: 2024-01-12 The title complex, [PdCl2(C9H13N)2], comprises a single molecule in the asymmetric unit. The PdII atom is tetracoordinated by two N atoms from two trans-aligned organic ligands and two Cl ligands, forming a square-planar metal coordination environment. The distances from the ortho-H atoms on the phenyl ring to the central PdII atom fall within the range 4.70–5.30 Å, precluding any significant intramolecular Pd⋯H interactions. Full Article text
mine cis,cis,cis-Dichloridobis(N4,N4-dimethylpyridin-4-amine-κN1)bis(dimethyl sulfoxide-κS)ruthenium(II) By journals.iucr.org Published On :: 2024-03-06 The structure of the title compound, [RuCl2(C7H10N2)2(C2H6OS)2], has monoclinic (P21/n) symmetry. The Ru—N distances of the coordination compound are influenced by the trans chloride or dimethylsulfoxide-κS ligands. The molecular structure exhibits disorder for two of the terminal methyl groups of a dimethyl sulfoxide ligand. Full Article text
mine 10-Bromo-N,N-diphenylanthracen-9-amine By journals.iucr.org Published On :: 2024-03-12 In the title compound, C26H18BrN, the dihedral angles between the anthracene ring system and the phenyl rings are 89.51 (14) and 74.03 (15)°. In the extended structure, a weak C—H⋯Br interaction occurs, which generates [100] chains, but no significant π–π or C—H⋯π interactions are observed. Full Article text
mine Poly[[{μ2-5-[(dimethylamino)(thioxo)methoxy]benzene-1,3-dicarboxylato-κ4O1,O1':O3,O3'}(μ2-4,4'-dipyridylamine-κ2N4:N4')cobalt(II)] dimethylformamide hemisolvate monohydrate] By journals.iucr.org Published On :: 2024-06-04 In the crystal structure of the title compound, {[Co(C11H9NSO5)(C10H9N3)]0.5C3H7NO·H2O}n or {[Co(dmtb)(dpa)]·0.5DMF·H2O}n (dmtb2– = 5-[(dimethylamino)thioxomethoxy]-1,3-benzenedicarboxylate and dpa = 4,4'-dipyridylamine), an assembly of periodic [Co(C11H9NSO5)(C10H9N3)]n layers extending parallel to the bc plane is present. Each layer is constituted by distorted [CoO4N2] octahedra, which are connected through the μ2-coordination modes of both dmtb2– and dpa ligands. Occupationally disordered water and dimethylformamide (DMF) solvent molecules are located in the voids of the network to which they are connected through hydrogen-bonding interactions. Full Article text
mine Bis{(S)-(−)-N-[(2-biphenyl)methylidene]-1-(4-methoxyphenyl)ethylamine-κN}dichloridopalladium(II) By journals.iucr.org Published On :: 2024-06-16 The PdII complex bis{(S)-(−)-N-[(biphenyl-2-yl)methylidene]1-(4-methoxyphenyl)ethanamine-κN}dichloridopalladium(II), [PdCl2(C22H21NO)2], crystallizes in the monoclinic Sohncke space group P21 with a single molecule in the asymmetric unit. The coordination environment around the palladium is slightly distorted square planar. The N—Pd—Cl bond angles are 91.85 (19), 88.10 (17), 89.96 (18), and 90.0 (2)°, while the Pd—Cl and Pd—N bond lengths are 2.310 (2) and 2.315 (2) Å and 2.015 (2) and 2.022 (6) Å, respectively. The crystal structure features intermolecular N—H⋯Cl and intramolecular C—H⋯Pd interactions, which lead to the formation of a supramolecular framework structure. Full Article text
mine Bis(ethylenediammonium) μ-ethylenediaminetetraacetato-1κ3O,N,O':2κ3O'',N',O'''-bis[trioxidomolybdate(VI)] tetrahydrate By journals.iucr.org Published On :: 2024-07-12 The title compound, (C2H10N2)2[(C10H12N2O8)(MoO3)2]·4H2O, which crystallizes in the monoclinic C2/c space group, was obtained by mixing molybdenum oxide, ethylenediamine and ethylenediaminetetraacetic acid (H4edta) in a 2:4:1 ratio. The complex anion contains two MoO3 units bridged by an edta4− anion. The midpoint of the central C—C bond of the edta4− anion is located on a crystallographic inversion centre. The independent Mo atom is tridentately coordinated by a nitrogen atom and two carboxylate groups of the edta4− ligand, together with the three oxo ligands, producing a distorted octahedral coordination environment. In the three-dimensional supramolecular crystal structure, the dinuclear anions, the organoammonium counter-ions and the solvent water molecules are linked by N—H⋯Ow, N—H⋯Oedta and O—H⋯O hydrogen bonds. Full Article text
mine Redetermined structure of 4-(benzyloxy)benzoic acid By journals.iucr.org Published On :: 2024-08-06 In the title compound, C14H14O3, the dihedral angle between the aromatic rings is 39.76 (9)°. In the crystal, the molecules associate to form centrosymmetric acid–acid dimers linked by pairwise O—H⋯O hydrogen bonds. The precision of the geometric parameters in the present single-crystal study is about an order of magnitude better than the previous powder diffraction study [Chattopadhyay et al. (2013). CrystEngComm, 15, 1077–1085]. Full Article text
mine 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
mine Di-μ-adipato-κ4O1,O1':O6,O6'-bis[(2,2'-dipyridylamine-κ2N,N')zinc(II)] trihydrate By journals.iucr.org Published On :: 2024-09-20 The title compound, [Zn2(C6H8O4)2(C10H9N3)2]·3H2O or {Zn2[(C5H4N)2NH]2[μ-(CH2)4(COO)2]2}·3H2O, was separated from the solvothermal reaction of zinc(II) sulfate heptahydrate, 2,2'-dipyridylamine and sodium adipate. The dinuclear metal complex has a centrosymmetric structure, with the ZnII atom adopting a highly distorted octahedral coordination sphere composed of four oxygen atoms from bridging adipato ligands and two pyridine nitrogen atoms. In the crystal, the title compound aggregates into a tri-periodic supramolecular structure through intermolecular hydrogen-bonding networks of the form O—H⋯O and N—H⋯O. Full Article text
mine (Z)-N-(2,6-Diisopropylphenyl)-1-[(2-methoxyphenyl)amino]methanimine oxide By journals.iucr.org Published On :: 2024-10-21 The molecular structure of the title compound, C20H26N2O2 reveals non-co-planarity between the central formamidine backbone and each of the outer methoxy- and i-propyl- substituted benzene rings with dihedral angles of 7.88 (15) and 81.17 (15)°, respectively, indicating significant twists in the molecule. In the crystal, intermolecular C—H⋯O interactions, forming an R34(30) graph set, occur within a two-dimensional layer that extends along the ac plane. Full Article text
mine (Z)-N-(2,6-Dimethylphenyl)-1-[(2-methoxyphenyl)amino]methanimine oxide methanol monosolvate By journals.iucr.org Published On :: 2024-10-21 In the title solvate, C16H18N2O2·CH4O, the dihedral angles between the formamidine backbone and the pendant 2-methoxyphenyl and 2,6-dimethylphenyl groups are 14.84 (11) and 81.61 (12)°, respectively. In the crystal, the components are linked by C—H⋯O, O—H⋯O and C—H⋯ π hydrogen bonds, generating a supramolecular chain that extends along the crystallographic a-axis direction. Full Article text
mine (1H-Benzodiazol-2-ylmethyl)diethylamine By journals.iucr.org Published On :: 2024-10-31 In the crystal of the title compound, C12H17N3, the molecules are linked by N—H⋯N hydrogen bonds, generating a C(4) chain extending along the c-axis direction. One of the ethyl groups is disordered over two sets of sites with a refined occupancy ratio of 0.582 (15):0.418 (15). Full Article text
mine Structure and absolute configuration of natural fungal product beauveriolide I, isolated from Cordyceps javanica, determined by 3D electron diffraction By journals.iucr.org Published On :: 2024-02-27 Beauveriolides, including the main beauveriolide I {systematic name: (3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone, C27H41N3O5}, are a series of cyclodepsipeptides that have shown promising results in the treatment of Alzheimer's disease and in the prevention of foam cell formation in atherosclerosis. Their crystal structure studies have been difficult due to their tiny crystal size and fibre-like morphology, until now. Recent developments in 3D electron diffraction methodology have made it possible to accurately study the crystal structures of submicron crystals by overcoming the problems of beam sensitivity and dynamical scattering. In this study, the absolute structure of beauveriolide I was determined by 3D electron diffraction. The cyclodepsipeptide crystallizes in the space group I2 with lattice parameters a = 40.2744 (4), b = 5.0976 (5), c = 27.698 (4) Å and β = 105.729 (6)°. After dynamical refinement, its absolute structure was determined by comparing the R factors and calculating the z-scores of the two possible enantiomorphs of beauveriolide I. Full Article text
mine 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
mine Crystal structures of two unexpected products of vicinal diamines left to crystallize in acetone By journals.iucr.org Published On :: 2024-08-23 Herein we report the crystal structures of two benzodiazepines obtained by reacting N,N'-(4,5-diamino-1,2-phenylene)bis(4-methylbenzenesulfonamide) (1) or 4,5-(4-methylbenzenesulfonamido)benzene-1,2-diaminium dichloride (1·2HCl) with acetone, giving 2,2,4-trimethyl-8,9-bis(4-methylbenzenesulfonamido)-2,3-dihydro-5H-1,5-benzodiazepine, C26H30N4O4S2 (2), and 2,2,4-trimethyl-8,9-bis(4-methylbenzenesulfonamido)-2,3-dihydro-5H-1,5-benzodiazepin-1-ium chloride 0.3-hydrate, C26H31N4O4S2+·Cl−·0.3H2O (3). Compounds 2 and 3 were first obtained in attempts to recrystallize 1 and 1·2HCl using acetone as solvent. This solvent reacted with the vicinal diamines present in the molecular structures, forming a 5H-1,5-benzodiazepine ring. In the crystal structure of 2, the seven-membered ring of benzodiazepine adopts a boat-like conformation, while upon protonation, observed in the crystal structure of 3, it adopts an envelope-like conformation. In both crystalline compounds, the tosylamide N atoms are not in resonance with the arene ring, mainly due to hydrogen bonds and steric hindrance caused by the large vicinal groups in the aromatic ring. At a supramolecular level, the crystal structure is maintained by a combination of hydrogen bonds and hydrophobic interactions. In 2, amine-to-tosyl N—H⋯O and amide-to-imine N—H⋯N hydrogen bonds can be observed. In contrast, in 3, the chloride counter-ion and water molecule result in most of the hydrogen bonds being of the amide-to-chloride and ammonium-to-chloride N—H⋯Cl types, while the amine interacts with the tosyl group, as seen in 2. In conclusion, we report the synthesis of 1, 1·2HCl and 2, as well as their chemical characterization. For 2, two synthetic methods are described, i.e. solvent-mediated crystallization and synthesis via a more efficient and cleaner route as a polycrystalline material. Salt 3 was only obtained as presented, with only a few crystals being formed. Full Article text
mine RCSB Protein Data Bank: supporting research and education worldwide through explorations of experimentally determined and computationally predicted atomic level 3D biostructures By journals.iucr.org Published On :: 2024-04-10 The Protein Data Bank (PDB) was established as the first open-access digital data resource in biology and medicine in 1971 with seven X-ray crystal structures of proteins. Today, the PDB houses >210 000 experimentally determined, atomic level, 3D structures of proteins and nucleic acids as well as their complexes with one another and small molecules (e.g. approved drugs, enzyme cofactors). These data provide insights into fundamental biology, biomedicine, bioenergy and biotechnology. They proved particularly important for understanding the SARS-CoV-2 global pandemic. The US-funded Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB) and other members of the Worldwide Protein Data Bank (wwPDB) partnership jointly manage the PDB archive and support >60 000 `data depositors' (structural biologists) around the world. wwPDB ensures the quality and integrity of the data in the ever-expanding PDB archive and supports global open access without limitations on data usage. The RCSB PDB research-focused web portal at https://www.rcsb.org/ (RCSB.org) supports millions of users worldwide, representing a broad range of expertise and interests. In addition to retrieving 3D structure data, PDB `data consumers' access comparative data and external annotations, such as information about disease-causing point mutations and genetic variations. RCSB.org also provides access to >1 000 000 computed structure models (CSMs) generated using artificial intelligence/machine-learning methods. To avoid doubt, the provenance and reliability of experimentally determined PDB structures and CSMs are identified. Related training materials are available to support users in their RCSB.org explorations. Full Article text
mine Chromic soft crystals based on luminescent platinum(II) complexes By journals.iucr.org Published On :: 2024-06-11 Platinum(II) complexes of square-planar geometry are interesting from a crystal engineering viewpoint because they exhibit strong luminescence based on the self-assembly of molecular units. The luminescence color changes in response to gentle stimuli, such as vapor exposure or weak mechanical forces. Both the molecular and the crystal designs for soft crystals are critical to effectively generate the chromic luminescence phenomenon of Pt(II) complexes. In this topical review, strategies for fabricating chromic luminescent Pt(II) complexes are described from a crystal design perspective, focusing on the structural regulation of Pt(II) complexes that exhibit assembly-induced luminescence via metal–metal interactions and structural control of anionic Pt(II) complexes using cations. The research progress on the evolution of various chromic luminescence properties of Pt(II) complexes, including the studies conducted by our group, are presented here along with the latest research outcomes, and an overview of the frontiers and future potential of this research field is provided. Full Article text
mine Structure–property relationship of a complex photoluminescent arylacetylide-gold(I) compound. I: a pressure-induced phase transformation caught in the act By journals.iucr.org Published On :: 2024-08-23 A pressure-induced triclinic-to-monoclinic phase transition has been caught `in the act' over a wider series of high-pressure synchrotron diffraction experiments conducted on a large, photoluminescent organo-gold(I) compound. Here, we describe the mechanism of this single-crystal-to-single-crystal phase transition, the onset of which occurs at ∼0.6 GPa, and we report a high-quality structure of the new monoclinic phase, refined using aspherical atomic scattering factors. Our case illustrates how conducting a fast series of diffraction experiments, enabled by modern equipment at synchrotron facilities, can lead to overestimation of the actual pressure of a phase transition due to slow transformation kinetics. Full Article text
mine Crystal structure of a bacterial photoactivated adenylate cyclase determined by serial femtosecond and serial synchrotron crystallography By journals.iucr.org Published On :: 2024-10-29 OaPAC is a recently discovered blue-light-using flavin adenosine dinucleotide (BLUF) photoactivated adenylate cyclase from the cyanobacterium Oscillatoria acuminata that uses adenosine triphosphate and translates the light signal into the production of cyclic adenosine monophosphate. Here, we report crystal structures of the enzyme in the absence of its natural substrate determined from room-temperature serial crystallography data collected at both an X-ray free-electron laser and a synchrotron, and we compare these structures with cryo-macromolecular crystallography structures obtained at a synchrotron by us and others. These results reveal slight differences in the structure of the enzyme due to data collection at different temperatures and X-ray sources. We further investigate the effect of the Y6W mutation in the BLUF domain, a mutation which results in a rearrangement of the hydrogen-bond network around the flavin and a notable rotation of the side chain of the critical Gln48 residue. These studies pave the way for picosecond–millisecond time-resolved serial crystallography experiments at X-ray free-electron lasers and synchrotrons in order to determine the early structural intermediates and correlate them with the well studied picosecond–millisecond spectroscopic intermediates. Full Article text
mine Synthesis, crystal structure and Hirshfeld surface analysis of a cadmium complex of naphthalene-1,5-disulfonate and o-phenylenediamine By journals.iucr.org Published On :: 2023-11-30 A novel o-phenylenediamine (opda)-based cadmium complex, bis(benzene-1,2-diamine-κ2N,N')bis(benzene-1,2-diamine-κN)cadmium(II) naphthalene-1,5-disulfonate, [Cd(C6H8N2)4](C10H6O6S2), was synthesized. The complex salt crystallizes in the monoclinic space group C2/c. The Cd atom occupies a special position and coordinates six nitrogen atoms from four o-phenylenediamine molecules, two as chelating ligands and two as monodentate ligands. The amino H atoms of opda interact with two O atoms of the naphthalene-1,5-disulfonate anions. The anions act as bridges between [Cd(opda)4]2+ cations, forming a two-dimensional network in the [010] and [001] directions. The Hirshfeld surface analysis shows that the primary factors contributing to the supramolecular interactions are short contacts, particularly van der Waals forces of the type H⋯H, O⋯H and C⋯H. Full Article text
mine (S)-(+)-1-(4-Bromophenyl)-N-[(4-methoxyphenyl)methylidene]ethylamine and bis{(S)-(+)-1-(4-bromophenyl)-N-[(4-methoxyphenyl)methylidene]ethylamine-κN}dichloridopalladium(II) By journals.iucr.org Published On :: 2024-01-26 The (S)-(+)-1-(4-bromophenyl)-N-[(4-methoxyphenyl)methylidene]ethylamine ligand, C16H16BrNO, (I), was synthesized through the reaction of 4-methoxyanisaldehyde with (S)-(−)-1-(4-bromophenyl)ethylamine. It crystallizes in the orthorhombic space group P212121 belonging to the Sohncke group, featuring a single molecule in the asymmetric unit. The refinement converged successfully, achieving an R factor of 0.0508. The PdII complex bis{(S)-(+)-1-(4-bromophenyl)-N-[(4-methoxyphenyl)methylidene]ethylamine-κN}dichloridopalladium(II), [PdCl2(C16H16BrNO)2], (II), crystallizes in the monoclinic space group P21 belonging to the Sohncke group, with two molecules in the asymmetric unit. The central atom is tetracoordinated by two N atoms and two Cl atoms, resulting in a square-planar configuration. The imine moieties exhibit a trans configuration around the PdII centre, with average Cl—Pd—N angles of approximately 89.95 and 90°. The average distances within the palladium complex for the two molecules are ∼2.031 Å for Pd—N and ∼2.309 Å for Pd—Cl. Full Article text
mine Cadmium phosphates Cd2(PO4)OH and Cd5(PO4)2(OH)4 crystallizing in mineral structures By journals.iucr.org Published On :: 2024-01-26 Single crystals of two basic cadmium phosphates, dicadmium orthophosphate hydroxide, Cd2(PO4)OH, and pentacadmium bis(orthophosphate) tetrakis(hydroxide), Cd5(PO4)2(OH)4, were obtained under hydrothermal conditions. Cd2(PO4)OH adopts the triplite [(Mn,Fe)2(PO4)F] structure type. Its asymmetric unit comprises two Cd, one P and five O sites, all situated at the general Wyckoff position 8 f of space group I2/a; two of the O atoms are positionally disordered over two sites, and the H atom could not be localized. Disregarding the disorder, distorted [CdO6] polyhedra form a tri-periodic network by edge-sharing with neighbouring [CdO6] units and by vertex-sharing with [PO4] units. The site associated with the OH group is coordinated by four Cd atoms in a distorted tetrahedral manner forming 1∞[(OH)Cd4/2] chains parallel to [001]. The oxygen environment around the OH site suggests multiple acceptor atoms for possible O—H⋯O hydrogen-bonding interactions and is the putative reason for the disorder. Cd5(PO4)2(OH)4 adopts the arsenoclasite [Mn5(AsO4)2(OH)4] structure type. Its asymmetric unit comprises five Cd, two P, and twelve O sites all located at the general Wyckoff position 4 a of space group P212121; the H atoms could not be localized. The crystal structure of Cd5(PO4)2(OH)4 can be subdivided into two main sub-units. One consists of three edge-sharing [CdO6] octahedra, and the other of two edge- and vertex-sharing [CdO6] octahedra. Each sub-unit forms corrugated ribbons extending parallel to [100]. The two types of ribbons are linked into the tri-periodic arrangement through vertex-sharing and through common [PO4] tetrahedra. Quantitative structure comparisons are made with isotypic M5(XO4)2(OH)4 crystal structures (M = Cd, Mn, Co; X = P, As, V). Full Article text
mine The unanticipated oxidation of a tertiary amine in a tetracyclic glyoxal-cyclam condensate yielding zinc(II) coordinated to a sterically hindered amine oxide By journals.iucr.org Published On :: 2024-03-06 The complex, trichlorido(1,4,11-triaza-8-azoniatetracyclo[6.6.2.04,16.011,15]hexadecane 1-oxide-κO)zinc(II) monohydrate, [ZnCl3(C12H23N4O)]·H2O, (I), has monoclinic symmetry (space group P21/n) at 120 K. The zinc(II) center adopts a slightly distorted tetrahedral coordination geometry and is coordinated by three chlorine atoms and the oxygen atom of the oxidized tertiary amine of the tetracycle. The amine nitrogen atom, inside the ligand cleft, is protonated and forms a hydrogen bond to the oxygen of the amine oxide. Additional hydrogen-bonding interactions involve the protonated amine, the water solvate oxygen atom, and one of the chloro ligands. Full Article text
mine CoII-catalysed synthesis of N-(4-methoxyphenyl)-5-(pyridin-4-yl)-1,3,4-oxadiazol-2-amine hemihydrochloride monohydrate By journals.iucr.org Published On :: 2024-03-12 The title compound, C14H12N4O2·0.5HCl·H2O or H(C14H12N4O2)2+·Cl−·2H2O, arose from the unexpected cyclization of isonicotinoyl-N-phenyl hydrazine carbothioamide catalysed by cobalt(II) acetate. The organic molecule is almost planar and a symmetric N⋯H+⋯N hydrogen bond links two of them together, with the H atom lying on a crystallographic twofold axis. The extended structure features N—H⋯O and O—H⋯Cl hydrogen bonds, which generate [001] chains. Weak C—H⋯Cl interactions cross-link the chains. The chloride ion has site symmetry 2. The major contributions to the Hirshfeld surface are from H⋯H (47.1%), Cl⋯H/H⋯Cl (total 10.8%), O⋯H/H⋯O (7.4%) and N⋯H/H⋯N (6.7%) interactions. Full Article text
mine Synthesis, crystal structure and Hirshfeld surface analysis of bromidotetrakis[5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine-κN3]copper(II) bromide By journals.iucr.org Published On :: 2024-03-26 A novel cationic complex, bromidotetrakis[5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine-κN3]copper(II) bromide, [CuBr](C5H7N3S2)4Br, was synthesized. The complex crystallizes with fourfold molecular symmetry in the tetragonal space group P4/n. The CuII atom exhibits a square-pyramidal coordination geometry. The Cu atom is located centrally within the complex, being coordinated by four nitrogen atoms from four AAT molecules, while a bromine anion is located at the apex of the pyramid. The amino H atoms of AAT interact with bromine from the inner and outer spheres, forming a two-dimensional network in the [100] and [010] directions. Hirshfeld surface analysis reveals that 33.7% of the intermolecular interactions are from H⋯H contacts, 21.2% are from S⋯H/H⋯S contacts, 13.4% are from S⋯S contacts and 11.0% are from C⋯H/H⋯C, while other contributions are from Br⋯H/H⋯Br and N⋯H/H⋯N contacts. Full Article text
mine Structure of the five-coordinate CoII complex (1H-imidazole){tris[(1-benzyltriazol-4-yl-κN3)methyl]amine-κN}cobalt(II) bis(tetrafluoroborate) By journals.iucr.org Published On :: 2024-04-18 The title compound, [Co(C3H4N2)(C30H30N10)](BF4)2, is a five-coordinate CoII complex based on the neutral ligands tris[(1-benzyltriazol-4-yl)methyl]amine (tbta) and imidazole. It exhibits a distorted trigonal bipyramidal geometry in which the equatorial positions are occupied by the three N-atom donors from the triazole rings of the tripodal tbta ligand. The apical amine N-atom donor of tbta and the N-atom donor of the imidazole ligand occupy the axial positions of the coordination sphere. Two tetrafluoroborate anions provide charge balance in the crystal. Full Article text
mine Structural characterization and comparative analysis of polymorphic forms of psilocin (4-hydroxy-N,N-dimethyltryptamine) By journals.iucr.org Published On :: 2024-05-14 The title compound, C12H16N2O, is a hydroxy-substituted monoamine alkaloid, and the primary metabolite of the naturally occurring psychedelic compound psilocybin. Crystalline forms of psilocin are known, but their characterization by single-crystal structure analysis is limited. Herein, two anhydrous polymorphic forms (I and II) of psilocin are described. The crystal structure of polymorphic Form I, in space group P21/c, was first reported in 1974. Along with the redetermination to modern standards and unambiguous location of the acidic H atom and variable-temperature single-crystal unit-cell determinations for Form I, the Form II polymorph of the title compound, which crystallizes in the monoclinic space group P21/n, is described for the first time. The psilocin molecules are present in both forms in their phenol–amine tautomeric forms (not resolved in the 1974 report). The molecules in Forms I and II, however, feature different conformations of their N,N-dimethyl ethylene substituent, with the N—C—C—C link in Form I being trans and in Form II being gauche, allowing the latter to bend back to the hydroxyl group of the same molecule, leading to the formation of a strong intramolecular O—H⋯N hydrogen bond between the hydroxyl moiety and ethylamino-nitrogen group. In the extended structure of Form II, the molecules form one-dimensional strands through N—H⋯O hydrogen bonds from the indole group to the oxygen atom of the hydroxyl moiety of an adjacent molecule. Form II exhibits whole-molecule disorder due to a pseudo-mirror operation, with an occupancy ratio of 0.689 (5):0.311 (5) for the two components. In contrast, Form I does not feature intramolecular hydrogen bonds but forms a layered structure through intermolecular N—H⋯O and O—H⋯N hydrogen bonds. Full Article text
mine Crystal structure and Hirshfeld surface of a pentaaminecopper(II) complex with urea and chloride By journals.iucr.org Published On :: 2024-05-14 The reaction of copper(II) oxalate and hexamethylenetetramine in a deep eutectic solvent made of urea and choline chloride produced crystals of pentaaminecopper(II) dichloride–urea (1/1), [Cu(NH3)5]Cl2·CO(NH2)2, which was characterized by single-crystal X-ray diffraction. The complex contains discrete pentaaminecopper(II) units in a square-based pyramidal geometry. The overall structure of the multi-component crystal is dictated by hydrogen bonding between urea molecules and amine H atoms with chloride anions. Full Article text