scholarly journals The crystal chemistry of elsmoreite from the Hemerdon (Drakelands) mine, UK: hydrokenoelsmoreite-3C and hydrokenoelsmoreite-6R

2016 ◽  
Vol 80 (7) ◽  
pp. 1195-1203 ◽  
Author(s):  
Stuart J. Mills ◽  
Andrew G. Christy ◽  
Mike S. Rumsey ◽  
John Spratt
Keyword(s):  
United Kingdom ◽  
Cell Parameter ◽  
Chemical Study ◽  
Unit Cell ◽  
Chemical Analyses ◽  
Unit Cell Parameters ◽  
Space Group ◽  
Cell Parameters ◽  
Al Substitution ◽  
Long Range Ordering

AbstractA crystallographic and chemical study of two 'elsmoreite' samples (previously described as 'ferritungstite') from the Hemerdon mine (now known as the Drakelands mine), Devon, United Kingdom has shown them to be two different polytypes of hydrokenoelsmoreite. Hydrokenoelsmoreite-3C(HKE-3C) crystallizes in space group , with the unit-cell parameter a = 10.3065(3) Å. Hydrokenoelsmoreite-6R (HKE-6R) crystallizes in space group , with the unit-cell parameters a = 7.2882(2) Å and c = 35.7056(14)Å. Chemical analyses showed that both polytypes have Na and Fe/Al substitution giving the formulae: (Na0.28Ca0.04K0.02(H2O)0.20⁏1.46)∑2.00(W1.47Fe3+0.32Al0.21As5+0.01)∑2.00[O4.79(OH)1.21]∑6.00·(H2O)(3C) and (Na0.24Ca0.04K0.03(H2O)0.63⁏1.06)∑2.00(W1.42Fe3+0.49Al0.08As5+0.01)∑2.00[O4.65(OH)1.35]∑6.00·(H2O)(6R). The doubling of the unit cell in the 6R phase is due to ordering of Na and ( ,H2O) in the A site; no long-range ordering is observed between W and Fe/Al in the B site.

Arsenáty mědi z dobývky na žíle Geschieber - sever (patro Daniel), Svornost, jáchymovský rudní revír (Česká republika)

2020 ◽  
Vol 28 (2) ◽  
pp. 454-465
Author(s):  
Jiří Sejkora ◽  
Bohuslav Bureš
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Empirical Formula ◽  
Unit Cell ◽  
Chemical Analyses ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

An interesting mineral association of Cu arsenates was found at abandoned ore stope at the Geschieber vein - north at the Daniel level of the Svornost mine, the Jáchymov ore district, Krušné hory, Czech Republic. Tangdanite forms thin tabular crystals up to 3 mm in size and coatings and fine crystalline aggregates on the area up to some cm2. It has light green, bluish-green to emerald green color and perfect cleavage. It is monoclinic, space group C2/c, the unit-cell parameters refined from X-ray powder diffraction data are: a 54.335(12), b 5.579(2), c 10.459(2) Å, β 95.42(3)° and V 3156(2) Å3; its chemical analyses correspond to the empirical formula Ca1.99(Cu8.72Zn0.09Ni0.04Al0.04)Σ8.89[(AsO4)3.83 (PO4)0.14(SiO4)0.03]Σ4.00(SO4)0.41(OH)8.97·9H2O on the basis As+P+Si+V = 4 apfu. The results of Raman and infrared spectroscopy confirmed an absence of carbonate group in studied tangdanite. K-rich lavendulan was found as a relatively abundant sky blue crusts and coatings on the area up to some cm2 and hemispherical aggregates with a radial structure or rarely as a group of thin tabular crystals up to 0.2 mm in size. It is monoclinic, space group P21/n, the unit-cell parameters refined from X-ray powder diffraction data are: a 10.081(12), b 19.469(12), c 10.033(9) Å, β 90.32° and V 1969(2) Å3; its chemical analyses correspond to the empirical formula (Na0.63K0.16)Σ0.79Ca1.12(Cu4.82Al0.01)Σ4.83[(AsO4)3.86(PO4)0.07 (SO4)0.06(SiO4)0.01]Σ4.00Cl0.96·5H2O on the basis As+P+V+Si+S = 4 apfu. Olivenite occurs as olive green spherical aggregates with radial structure up to 8 mm in size and rarely as groups of acicular crystals in association with strashimirite and köttigite. It is orthorhombic, space group Pnnm, the unit-cell parameters refined from X-ray powder diffraction data are: a 8.6204(10), b 8.2332(9), c 5.9337(11) Å and V 421.13(7) Å3; its chemical analyses correspond to the empirical formula (Cu1.94Ni0.01Al0.01)Σ1.96[(AsO4)0.97(VO4)0.02(PO4)0.01]Σ1.00(OH)0.93 on the basis As+V+P = 1 apfu. Strashimirite forms there light green crystalline coatings on the area up to several cm2 and spherical aggregates with a radial structure in association with olivenite and lavendulan. Strashimirite is probably monoclinic, space group P2, the unit-cell parameters refined from X-ray powder diffraction data are: a 9.991(9), b 18.466(9), c 8.986(8) Å, β 96.5(2)° and V 1574(3) Å3; its chemical analyses correspond to the empirical formula (Cu7.83Ni0.18Ca0.09Zn0.06Co0.02Al0.02)Σ8.20 [(AsO4)3.81(PO4)0.07 (SO4)0.07(VO4)0.03(SiO4)0.02]Σ4.00 (OH)4.45·5H2O on the basis As+P+Si+V+S = 4 apfu. Chalcophyllite was found as rare emerald green thin tabular crystals up to 0.5 mm in size and crystalline aggregates. Its chemical composition is possible to express on the basis As+S+P+Si = 7 apfu by the empirical formula Cu17.83Al1.97[(AsO4)4.00(PO4)0.09]Σ4.09[(SO4)2.80(SiO4)0.11]Σ2.91 (OH)23.27·36H2O. Brochantite, devilline, köttigite, erythrite and gypsum were also found in the association with Cu arsenates. The origin of the described mineral association is connected with (sub)recent weathering of primary ore minerals (tennantite, sphalerite, nickelskutterudite) in relatively dry conditions of abandoned mine adits.

Coronadit z dolu Řimbaba v Bohutíně u Příbrami (Česká republika)

2021 ◽  
Vol 29 (2) ◽  
pp. 281-284
Author(s):  
Petr Pauliš ◽  
Luboš Vrtiška ◽  
Zdeněk Dolníček ◽  
Radana Malíková ◽  
Ondřej Pour
Keyword(s):  
Czech Republic ◽  
Diffraction Data ◽  
Empirical Formula ◽  
Unit Cell ◽  
Chemical Analyses ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Along with the abundant pyromorphite, relatively frequent coronadite was found in the Řimbaba mine in Bohutín near Příbram (Czech Republic). Coronadite forms up to 5 mm thick black matt and greasy coatings and cavity fillings. The unit cell parameters of coronadite, refined from the powder X-ray diffraction data, are a 9.943(17), b 2.876(8), c 9.820(11) Å, β 90.4(5)° and V 280.8(9) Å3 (space group I2/m). Chemical analyses correspond to the empirical formula Pb1.53Sb0.07Zn0.02(Mn4+5.62Mn3+2.06)O16.

scholarly journals New crystal structures of adenylate kinase fromStreptococcus pneumoniaeD39 in two conformations

2014 ◽  
Vol 70 (11) ◽  
pp. 1468-1471
Author(s):  
Trung Thanh Thach ◽  
Sangho Lee
Keyword(s):  
Crystal Structures ◽  
Adenylate Kinase ◽  
Bound States ◽  
Critical Role ◽  
Unit Cell ◽  
Unit Cell Parameters ◽  
Space Group ◽  
Cell Parameters ◽  
Ligand Free ◽  
Adenylate Kinases

Adenylate kinases (AdKs; EC 2.7.3.4) play a critical role in intercellular homeostasis by the interconversion of ATP and AMP to two ADP molecules. Crystal structures of adenylate kinase fromStreptococcus pneumoniaeD39 (SpAdK) have recently been determined using ligand-free and inhibitor-bound crystals belonging to space groupsP21andP1, respectively. Here, new crystal structures of SpAdK in ligand-free and inhibitor-bound states determined at 1.96 and 1.65 Å resolution, respectively, are reported. The new ligand-free crystal belonged to space groupC2, with unit-cell parametersa= 73.5,b= 54.3,c= 62.7 Å, β = 118.8°. The new ligand-free structure revealed an open conformation that differed from the previously determined conformation, with an r.m.s.d on Cαatoms of 1.4 Å. The new crystal of the complex with the two-substrate-mimicking inhibitorP1,P5-bis(adenosine-5′-)pentaphosphate (Ap5A) belonged to space groupP1, with unit-cell parametersa= 53.9,b= 62.3,c= 63.0 Å, α = 101.9, β = 112.6, γ = 89.9°. Despite belonging to the same space group as the previously reported crystal, the new Ap5A-bound crystal contains four molecules in the asymmetric unit, compared with two in the previous crystal, and shows slightly different lattice contacts. These results demonstrate that SpAdK can crystallize promiscuously in different forms and that the open structure is flexible in conformation.

Monoclinic and Hexagonal Nepheline Structures of (Na3/4/K1/4)AlGeO4

1998 ◽  
Vol 54 (3) ◽  
pp. 211-220 ◽  
Author(s):  
R. P. Hammond ◽  
J. Barbier
Keyword(s):  
Large Family ◽  
Unit Cell ◽  
Unit Cell Parameters ◽  
Silicate Mineral ◽  
Tetrahedral Framework ◽  
Space Group ◽  
Cell Parameters ◽  
Monoclinic Form ◽  
Hexagonal Form ◽  
Alkali Atoms

Hexagonal (Na3/4K1/4)AlGeO4 crystallizes in the space group P63 with unit-cell parameters a = 10.164 (2), c = 8.540 (2) Å and Z = 8 [wR(F 2) = 0.066 for all 3060 independent reflections]. Monoclinic (Na3/4K1/4)AlGeO4 crystallizes in the space group P21 with unit-cell parameters a = 10.0477 (4), b = 8.5764 (4), c = 10.2118 (4) Å, β = 119.035 (1)° and Z = 8 [wR(F 2) = 0.120 for all 3194 independent reflections measured on a twinned crystal]. Both structures belong to the large family of stuffed tridymites, with the Al and Ge atoms occupying tetrahedral sites, and the alkali atoms occupying the cavities of the tetrahedral framework. Hexagonal (Na3/4K1/4)AlGeO4 is isostructural with the silicate mineral nepheline (Na3/4K1/4)AlSiO4, while monoclinic (Na3/4K1/4)AlGeO4 corresponds to a minor distortion of the nepheline structure. Chemical analysis by electron microprobe and structure determination of flux-grown single crystals indicate that the hexagonal form with the chemical formula (Na0.78K0.19)Al0.97Ge1.03O4 may be stabilized by an alkali deficiency similar to that found in hexagonal natural nephelines. In contrast, all alkali sites are fully occupied in the monoclinic form of composition (Na0.75K0.25)AlGeO4 and the lower symmetry eliminates the oxygen disorder present in the hexagonal form.

X-ray powder diffraction data for tetrazene nitrate monohydrate, C2H9N11O4

2021 ◽  
pp. 1-3
Author(s):  
J. Maixner ◽  
J. Ryšavý
Keyword(s):  
Cell Volume ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

X-ray powder diffraction data, unit-cell parameters, and space group for tetrazene nitrate monohydrate, C2H9N11O4, are reported [a = 5.205(1) Å, b = 13.932(3) Å, c = 14.196(4) Å, β = 97.826(3)°, unit-cell volume V = 1019.8(4) Å3, Z = 4, and space group P21/c]. All measured lines were indexed and are consistent with the P21/c space group. No detectable impurities were observed.

scholarly journals Structural Transformations in Crystals Induced by Radiation and Pressure. Part 7. Molecular and Crystal Geometries as Factors Deciding about Photochemical Reactivity under Ambient and High Pressures

Crystals ◽  
2018 ◽  
Vol 8 (7) ◽  
pp. 299 ◽  
Author(s):  
Krzysztof Konieczny ◽  
Arkadiusz Ciesielski ◽  
Julia Bąkowicz ◽  
Tomasz Galica ◽  
Ilona Turowska-Tyrk
Keyword(s):  
High Pressures ◽  
Unit Cell ◽  
Geometrical Parameters ◽  
Isopropyl Group ◽  
Unit Cell Parameters ◽  
Photochemical Reactivity ◽  
Space Group ◽  
Cell Parameters ◽  
Pressure Part ◽  
Asymmetric Unit Cell

We studied the photochemical reactivity of salts of 4-(2,4,6-triisopropylbenzoyl)benzoic acid with propane-1,2-diamine (1), methanamine (2), cyclohexanamine (3), and morpholine (4), for compounds (1), (3), and (4) at 0.1 MPa and for compounds (1) and (2) at 1.3 GPa and 1.0 GPa, respectively. The changes in the values of the unit cell parameters after UV irradiation and the values of the intramolecular geometrical parameters indicated the possibility of the occurrence of the Norrish–Yang reaction in the case of all the compounds. The analysis of the intramolecular geometry and free spaces revealed which o-isopropyl group takes part in the reaction. For (1), the same o-isopropyl group should be reactive at ambient and high pressures. In the case of (2), high pressure caused the phase transition from the space group I2/a with one molecule in the asymmetric unit cell to the space group P1¯ with two asymmetric molecules. The analysis of voids indicated that the Norrish–Yang reaction is less probable for one of the two molecules. For the other molecule, the intramolecular geometrical parameters showed that except for the Norrish–Yang reaction, the concurrent reaction leading to the formation of a five-membered ring can also proceed. In (3), both o-isopropyl groups are able to react; however, the bigger volume of a void near 2-isopropyl may be the factor determining the reactivity. For (4), only one o-isopropyl should be reactive.

scholarly journals Crystallization and X-ray diffraction analysis of native and selenomethionine-substituted PhyH-DI fromBacillussp. HJB17

2017 ◽  
Vol 73 (11) ◽  
pp. 607-611
Author(s):  
Fang Lu ◽  
Bei Zhang ◽  
Yong Liu ◽  
Ying Song ◽  
Gangxing Guo ◽  
...  
Keyword(s):  
Unit Cell ◽  
Diffusion Method ◽  
Data Sets ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Solvent Content ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Phytases are phosphatases that hydrolyze phytates to less phosphorylatedmyo-inositol derivatives and inorganic phosphate. β-Propeller phytases, which are very diverse phytases with improved thermostability that are active at neutral and alkaline pH and have absolute substrate specificity, are ideal substitutes for other commercial phytases. PhyH-DI, a β-propeller phytase fromBacillussp. HJB17, was found to act synergistically with other single-domain phytases and can increase their efficiency in the hydrolysis of phytate. Crystals of native and selenomethionine-substituted PhyH-DI were obtained using the vapour-diffusion method in a condition consisting of 0.2 Msodium chloride, 0.1 MTris pH 8.5, 25%(w/v) PEG 3350 at 289 K. X-ray diffraction data were collected to 3.00 and 2.70 Å resolution, respectively, at 100 K. Native PhyH-DI crystals belonged to space groupC121, with unit-cell parametersa = 156.84,b = 45.54,c = 97.64 Å, α = 90.00, β = 125.86, γ = 90.00°. The asymmetric unit contained two molecules of PhyH-DI, with a corresponding Matthews coefficient of 2.17 Å3 Da−1and a solvent content of 43.26%. Crystals of selenomethionine-substituted PhyH-DI belonged to space groupC2221, with unit-cell parametersa = 94.71,b= 97.03,c= 69.16 Å, α = β = γ = 90.00°. The asymmetric unit contained one molecule of the protein, with a corresponding Matthews coefficient of 2.44 Å3 Da−1and a solvent content of 49.64%. Initial phases for PhyH-DI were obtained from SeMet SAD data sets. These data will be useful for further studies of the structure–function relationship of PhyH-DI.

Crystallization and preliminary X-ray study of two crystal forms of Klebsiella oxytoca diol dehydratase–cyanocobalamin complex

1999 ◽  
Vol 55 (4) ◽  
pp. 907-909 ◽  
Author(s):  
Jun Masuda ◽  
Tetsuya Yamaguchi ◽  
Takamasa Tobimatsu ◽  
Tetsuo Toraya ◽  
Kyoko Suto ◽  
...  
Keyword(s):  
Klebsiella Oxytoca ◽  
Crystal Form ◽  
Unit Cell ◽  
Unit Cell Parameters ◽  
Crystal Forms ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Diol Dehydratase ◽  
Replacement Method

Two crystal forms of Klebsiella oxytoca diol dehydratase complexed with cyanocobalamin have been obtained and preliminary crystallographic experiments have been performed. The crystals belong to two different space groups, depending on the crystallization conditions. One crystal (form I) belongs to space group P212121 with unit-cell parameters a = 76.2, b = 122.3, c = 209.6 Å, and diffracts to 2.2 Å resolution using an X-ray beam from a synchrotron radiation source. The other crystal (form II) belongs to space group P21 with unit-cell parameters a = 75.4, b = 132.7, c = 298.8 Å, β = 91.9°, and diffracts to 3.0 Å resolution. For the purpose of structure determination, a heavy-atom derivative search was carried out and some mercuric derivatives were found to be promising. Structure analysis by the multiple isomorphous replacement method is now under way.

X-ray powder diffraction data for ertapenem side chain, C20H19N3O7S

2017 ◽  
Vol 32 (3) ◽  
pp. 203-205
Author(s):  
Xiang Lin ◽  
Wei Ling Zhuo ◽  
Qiao Hong Du ◽  
Xi Lin Peng ◽  
Hui Li
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Side Chain ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

X-ray powder diffraction data, unit-cell parameters, and space group for ertapenem side chain, C20H19N3O7S, are reported [a = 4.907(6) Å, b = 18.686(3) Å, c = 22.071(1) Å, α = γ = 90°, β = 90.759(5)°, unit-cell volume V = 2023.82 Å3, Z = 4, ρcal = 1.462 g cm−3, and space group P21/c]. All measured lines were indexed and are consistent with the P21/c space group. No detectable impurity was observed.

X-ray powder diffraction data for copper(II), bis[(2E)-3-methoxy-2-[(2,6-dimethylphenyl)imino]-4-[(2,6-dimethylphenyl)imino-κN]-3-pentanolato-κO] complex

2013 ◽  
Vol 28 (4) ◽  
pp. 296-298
Author(s):  
R. Pažout ◽  
J. Maixner ◽  
A.S. Jones ◽  
J. Merna
Keyword(s):  
Cell Volume ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Unit Cell Volume ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

X-ray powder diffraction data, unit-cell parameters, and space group for a new bis(β-diiminato) Cu(II) complex, C44H54CuN4O4, are reported [a = 8.683(3) Å, b = 11.216(3) Å, c = 11.753(4) Å, α = 66.27(3), β = 84.61(3), γ = 78.85(3), unit-cell volume V = 1027.77 Å3, Z = 1, and space group P-1]. All measured lines were indexed and are consistent with the P-1 space group. No detectable impurity was observed.

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