scholarly journals Disorder of the Water Molecules and Sulfate Anion in the Crystal Structure of Fe-substituted Synthetic Chalcanthite Crystals (Cu1–xFex)SO4·5H2O (x = 0.1 and 0.20)

2021 ◽  
Vol 37 (0) ◽  
pp. 59-60
Author(s):  
Vahobjon SABIROV ◽  
Mannon JUMAEV ◽  
Djumanali IRKABAEV ◽  
Jamshid ASHUROV
Keyword(s):  
Crystal Structure ◽  
Water Molecules ◽  
Sulfate Anion

Square network based upon the molecular salt of the tetraprotonated photoproduct rtct-tetrakis(pyridin-4-yl)cyclobutane and the sulfate anion

2021 ◽  
Vol 77 (9) ◽  
Author(s):  
Carlos L. Santana ◽  
Eric W. Reinheimer ◽  
Ryan H. Groeneman
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Crystalline Solid ◽  
Water Molecules ◽  
Sulfate Anion ◽  
Hydrogen Bonding Pattern ◽  
Metastable Form ◽  
Ring Structures ◽  
Molecular Salt

The formation and crystal structure of a hydrated molecular salt that results in a square network is reported. The crystalline solid is based upon the tetraprotonated photoproduct rtct-tetrakis(pyridin-4-yl)cyclobutane (4H- rtct -TPCB)4+ along with two sulfate anions (SO4 2−) and eight waters of hydration, namely, 4,4′,4′′,4′′′-(cyclobutane-1,2,3,4-tetrayl)tetrapyridinium bis(sulfate) octahydrate, C24H24N4 4+·2SO4 2−·8H2O. The fully protonated photoproduct acts as a four-connecting node within the square network by engaging in four charge-assisted N+—H...O hydrogen bonds to the sulfate anion. The observed hydrogen-bonding pattern in this square network is akin to T-silica, which is a metastable form of SiO2. The included water molecules and sulfate anions engage in numerous O—H...O hydrogen bonds to form various hydrogen-bonded ring structures.

scholarly journals Tris(cis-2-hydroxycyclohexane-1,3,5-triaminium) hydrogen sulfate octachloride dihydrate

2012 ◽  
Vol 68 (6) ◽  
pp. o1899-o1900
Author(s):  
Christian Neis ◽  
Günter J. Merten ◽  
Kaspar Hegetschweiler
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Chloride Ions ◽  
Water Molecules ◽  
Hydrogen Sulfate ◽  
Sulfate Ion ◽  
Hydrogen Atoms ◽  
Threefold Axis ◽  
Sulfate Anion ◽  
Counter Ions

The 2-hydroxycyclohexane-1,3,5-triaminium (= H3 L 3+) cation of the title compound, 3C6H18N3O3+·8Cl−·HSO4 −·2H2O, exhibits a cyclohexane chair with three equatorial ammonium groups and one axial hydroxy group in an all-cis configuration. The hydrogen sulfate anion and two water molecules lie on or in proximity to a threefold axis and are disordered. The crystal structure features N—H...Cl and O—H...Cl hydrogen bonds. Three C 3-symmetric motifs can be identified in the structure: (i) Two chloride ions (on the C 3-axis) together with three H3 L 3+ cations constitute an [(H3 L)3Cl2]7+ cage. (ii) The lipophilic C6H6-sides of three H3 L 3+ cations, which are oriented directly towards the C 3-axis, generate a lipophilic void. The void is filled with the disordered water molecules and with the disordered part of the hydrogen sulfate ion. The hydrogen atoms of these disordered moieties were not located. (iii) Three H3 L 3+ cations together with one HSO4 − and three Cl− counter-ions form an [(HSO4)(H3 L)3Cl3]5+ cage. Looking along the C 3-axis, these three motifs are arranged in the order (cage 1)...(lipophilic void)...(cage 2). The crystal studied was found to be a racemic twin.

scholarly journals Crystal structure of CdSO4(H2O): a redetermination

2015 ◽  
Vol 71 (10) ◽  
pp. i8-i9 ◽  
Author(s):  
Chatphorn Theppitak ◽  
Kittipong Chainok
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Water Molecules ◽  
Hydrogen Atoms ◽  
Cadmium Sulfate ◽  
Sulfate Anion ◽  
Hydrogen Bonding Pattern ◽  
Distorted Octahedral

The crystal structure of the title compound, cadmium sulfate monohydrate or poly[(μ2-aqua)(μ4-sulfato)cadmium], was redetermined based on modern CMOS (complementary metal oxide silicon) data. In comparison with the previous study [Bregeault & Herpin (1970).Bull. Soc. Fr. Mineral. Cristallogr.93, 37–42], all non-H atoms were refined with anisotropic displacement parameters and the hydrogen-bonding pattern unambiguously established due to location of the hydrogen atoms. In addition, a significant improvement in terms of precision and accuracy was achieved. In the crystal, the Cd2+cation is coordinated by four O atoms of four sulfate anions and two O atoms of water molecules, forming a distorted octahedraltrans-[CdO6] polyhedron. Each sulfate anion bridges four Cd2+cations and each water molecule bridges two Cd2+cations, leading to the formation of a three-dimensional framework, with Cd...Cd separations in the range 4.0757 (2)–6.4462 (3) Å. O—H...O hydrogen-bonding interactions of medium strength between the coordinating water molecules and sulfate anions consolidate the crystal packing.

scholarly journals Poly[[tetraaquabis(μ-hydroxyacetato-κ4O1,O2:O1,O1′)-μ2-sulfato-κ2O:O′-dicadmium(II)] monohydrate]

2009 ◽  
Vol 65 (6) ◽  
pp. m648-m649 ◽  
Author(s):  
Urszula Rychlewska ◽  
Beata Warzajtis ◽  
Mirjana Dj. Dimitrijević ◽  
Nenad S. Draskovic ◽  
Miloš I. Djuran
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Ethylenediaminetetraacetic Acid ◽  
Metal Organic Framework ◽  
Water Molecules ◽  
Two Dimensional ◽  
Sulfate Anion ◽  
Solvent Water ◽  
Acid Type ◽  
Metal Organic

The title compound, {[Cd2(C2H3O3)2(SO4)(H2O)4]·H2O}n, was obtained unintentionally in a transmetallation reaction. The crystal structure contains a two-dimensional metal–organic framework based on CdII–(μ-hydroxyacetato-κ4O1,O2:O1,O1′)–CdIIzigzag chains joined together by bridging SO4anions. The resulting layers are shifted with respect to each other and are stacked along thecaxis. Their construction is supported by hydrogen bonds between water molecules and between water molecules and carboxylate or sulfate groups. Neighbouring layers are bridged by hydrogen bonds between the hydroxyl substituent and a sulfate anion. The sulfate anion and solvent water molecule are located on twofold axes. The results demonstrate that care must be taken when preparing ethylenediaminetetraacetic acid-type complexes by transmetallation, in order to avoid precipitation of metal complexes with the α-hydroxyacetate ligand.

The effect of partial methylation of the glycine amino group on crystal structure inN,N-dimethylglycine and its hemihydrate

2012 ◽  
Vol 68 (8) ◽  
pp. o283-o287 ◽  
Author(s):  
Vasily S. Minkov ◽  
Elena V. Boldyreva
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecules ◽  
Amino Group ◽  
Asymmetric Unit ◽  
Partial Methylation ◽  
Space Groups ◽  
Carboxylate Groups ◽  
Anhydrous Compound ◽  
Additional Hydrogen

N,N-Dimethylglycine, C4H9NO2, and its hemihydrate, C4H9NO2·0.5H2O, are discussed in order to follow the effect of the methylation of the glycine amino group (and thus its ability to form several hydrogen bonds) on crystal structure, in particular on the possibility of the formation of hydrogen-bonded `head-to-tail' chains, which are typical for the crystal structures of amino acids and essential for considering amino acid crystals as mimics of peptide chains. Both compounds crystallize in centrosymmetric space groups (PbcaandC2/c, respectively) and have twoN,N-dimethylglycine zwitterions in the asymmetric unit. In the anhydrous compound, there are no head-to-tail chains but the zwitterions formR44(20) ring motifs, which are not bonded to each other by any hydrogen bonds. In contrast, in the crystal structure ofN,N-dimethylglycinium hemihydrate, the zwitterions are linked to each other by N—H...O hydrogen bonds into infiniteC22(10) head-to-tail chains, while the water molecules outside the chains provide additional hydrogen bonds to the carboxylate groups.

Refinement of the crystal structure of metatorbernite

1993 ◽  
Vol 205 (1) ◽  
pp. 1-7 ◽  
Author(s):  
A. C. Stergiou ◽  
P. J. Rentzeperis ◽  
S. Sklavounos
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Anomalous Dispersion ◽  
Thermal Parameters ◽  
Water Molecules ◽  
Full Matrix ◽  
Absorption Correction ◽  
Atom Position ◽  
Oxygen Atoms

AbstractThe crystal structure of metatorbernite with composition CuThe positional and thermal parameters were refined by full-matrix least-squares calculations. Absorption correction and correction for anomalous dispersion, for all atoms, were applied. The finalThe structure is essentially similar to that described by M. Ross, H. Evans and D. Appleman (1964) for metatorbernite, with a difference in the Cu atom position, which here is 1/4 1/4 0.31 instead of 1/4 1/4 0.80. The U atoms are six-coordinated by two O atoms (uranyl group) and four phosphate – oxygen atoms forming an asymmetrical tetragonal dipyramid. The Cu atoms are six-coordinated by two oxygen atoms of two different uranyl groups and four water molecules forming also an asymmetrical tetragonal dipyramid. The four water molecules form squares Cu(H

scholarly journals Crystal structure of the new hybrid material bis(1,4-diazoniabicyclo[2.2.2]octane) di-μ-chlorido-bis[tetrachloridobismuthate(III)] dihydrate

2015 ◽  
Vol 71 (11) ◽  
pp. 1384-1387
Author(s):  
Marwen Chouri ◽  
Habib Boughzala
Keyword(s):  
Crystal Structure ◽  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Room Temperature ◽  
Molar Ratio ◽  
Water Molecules ◽  
Site Symmetry ◽  
Two Dimensional ◽  
Slow Evaporation ◽  
Solution Ph

The title compound bis(1,4-diazoniabicyclo[2.2.2]octane) di-μ-chlorido-bis[tetrachloridobismuthate(III)] dihydrate, (C6H14N2)2[Bi2Cl10]·2H2O, was obtained by slow evaporation at room temperature of a hydrochloric aqueous solution (pH = 1) containing bismuth(III) nitrate and 1,4-diazabicyclo[2.2.2]octane (DABCO) in a 1:2 molar ratio. The structure displays a two-dimensional arrangement parallel to (100) of isolated [Bi2Cl10]4−bioctahedra (site symmetry -1) separated by layers of organic 1,4-diazoniabicyclo[2.2.2]octane dications [(DABCOH2)2+] and water molecules. O—H...Cl, N—H...O and N—H...Cl hydrogen bonds lead to additional cohesion of the structure.

Crystal structure of minocycline hydrochloride dihydrate form A, C23H28N3O7Cl (H2O)2

2018 ◽  
Vol 34 (1) ◽  
pp. 59-65
Author(s):  
Austin M. Wheatley ◽  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Density Functional ◽  
Hydroxyl Group ◽  
Water Molecules ◽  
Powder Diffraction File ◽  
X Ray ◽  
Dimethyl Amine ◽  
Minocycline Hydrochloride ◽  
Amine Groups

The crystal structure of minocycline hydrochloride dihydrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Minocycline hydrochloride dihydrate crystallizes in space groupP212121(#19) witha= 7.40772(1),b= 14.44924(3),c= 22.33329(4) Å,V= 2390.465(12) Å3, andZ= 4. The minocycline cation is a zwitterion: both dimethylamino groups are protonated and one hydroxyl group is ionized. A potential ambiguity in the orientation of the amide group was resolved by considering Rietveld refinement residuals and displacement coefficients, as well as DFT energies. The crystal structure is dominated by hydrogen bonds. Both water molecules and a hydroxyl group act as donors to the chloride anion. Both protonated dimethyl amine groups act as donors to the ionized hydroxyl group. Several intramolecular O–H···O hydrogen groups help determine the conformation of the cation. The powder pattern is included in the Powder Diffraction File™ as entry 00-066-1606.

scholarly journals Crystal structure of poly[diaquabis(μ5-benzene-1,3-dicarboxylato)(N,N-dimethylformamide)cadmium(II)disodium(I)]

2017 ◽  
Vol 73 (11) ◽  
pp. 1599-1602 ◽  
Author(s):  
Matimon Sangsawang ◽  
Kittipong Chainok ◽  
Nanthawat Wannarit
Keyword(s):  
Crystal Structure ◽  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Carboxylate Groups ◽  
Benzene Rings ◽  
Coordinated Water ◽  
Coordinate Geometry

The title compound, [CdNa2(C8H4O4)2(C3H7NO)(H2O)2]nor [CdNa2(1,3-bdc)2(DMF)(H2O)2]n, is a new CdII–NaIheterobimetallic coordination polymer. The asymmetric unit consists of one CdIIatom, two NaIatoms, two 1,3-bdc ligands, two coordinated water molecules and one coordinated DMF molecule. The CdIIatom exhibits a seven-coordinate geometry, while the NaIatoms can be considered to be pentacoordinate. The metal ions and their symmetry-related equivalents are connectedviachelating–bridging carboxylate groups of the 1,3-bdc ligands to generate a three-dimensional framework. In the crystal, there are classical O—H...O hydrogen bonds involving the coordinated water molecules and the 1,3-bdc carboxylate groups and π–π stacking between the benzene rings of the 1,3-bdc ligands present within the frameworks.

scholarly journals Crystal structure of zwitterionic 2-[bis(2-methoxyphenyl)phosphaniumyl]-4-methylbenzenesulfonate monohydrate dichloromethane monosolvate

2016 ◽  
Vol 72 (2) ◽  
pp. 229-232
Author(s):  
Hongyang Zhang ◽  
Ge Feng ◽  
Alexander S. Filatov ◽  
Richard F. Jordan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Water Molecules ◽  
Sulfonate Group ◽  
Centrosymmetric Dimer ◽  
Bond Lengths ◽  
Compound C

In the title compound, C21H21O5PS·H2O·CH2Cl2, the phosphonium–sulfonate zwitterion has the acidic H atom located on the P atom rather than the sulfonate group. The S—O bond lengths [1.4453 (15)–1.4521 (14) Å] are essentially equal. In the crystal, the water molecules bridge two zwitterionsviaOwater—H...Osulfonatehydrogen bonds into a centrosymmetric dimer. The dimers are further linked by weak CAryl—H...Osulfonatehydrogen bonds into chains extending along [100]. The PH+group is not involved in intermolecular interactions.

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