Crystallography Open Database

Information card for entry 2106777

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Structure parameters

Chemical name	Bi-sulfate
Formula	Bi14 O36 S5
Calculated formula	Bi14 O34 S5
SMILES	[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].S(=O)(=O)([O-])OOSOOS(=O)(=O)[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-]
Title of publication	Fluorite-related one-dimensional units in natural bismuth oxysulfates: the crystal structures of Bi~14~O~16~(SO~4~)~5~ and Bi~30~O~33~(SO~4~)~9~(AsO~4~)~2~
Authors of publication	Pinto, Daniela; Garavelli, Anna; Bindi, Luca
Journal of publication	Acta Crystallographica Section B
Year of publication	2015
Journal volume	71
Journal issue	5
a	21.658 ± 0.004 Å
b	5.6648 ± 0.0009 Å
c	15.092 ± 0.003 Å
α	90°
β	119.433 ± 0.011°
γ	90°
Cell volume	1612.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1557
Residual factor for significantly intense reflections	0.1241
Weighted residual factors for significantly intense reflections	0.311
Weighted residual factors for all reflections included in the refinement	0.3419
Goodness-of-fit parameter for all reflections included in the refinement	1.187
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
201369 (current)	2017-09-27	cif/ (antanas@echidna.ibt.lt) Removing the _chemical_melting_point data item in entries 1504567, 1504568, 1507448, 1520058, 1520060, 1520061, 2013332, 2017554, 2106777, 2106778, 2202075, 4315432, 4315497, 4341465, 7215126, 7223978, 8100256, 8100736, 8102602, 8103310 since it contained the _chemical_formula_sum data item values and not the melting temperature.	2106777.cif 2106777.hkl
181881	2016-04-06	hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/67.	2106777.cif 2106777.hkl
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	2106777.cif 2106777.hkl
158232	2015-09-23	cif/ hkl/ Adding structures of 2106777, 2106778 via cif-deposit CGI script.	2106777.cif 2106777.hkl