Crystallography Open Database

Information card for entry 4322042

4322041 << 4322042 >> 4322043

Preview

Coordinates	4322042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Bi H56 N3 Na2 O57 W10 Zn
Calculated formula	Bi Na2 O60 W10 Zn
SMILES	[O]1=[W]234(=O)O[W]567(=O)=[O][Zn]1([OH2])([OH2])([OH2])[O]=[W]189%10O[W]%11%12(=O)(=O)O[W]%13%14(O5)(=O)[O]56[W]6(O[W]%15%16(O2)([O]23[Bi]5[O]35[W]%17%18(O%15)(=O)O[W]2(O4)(O%16)(O[W]2(O[W]4%15%16(O[W]%19%20%21(O[W]%22%23(O[W]%24%25(O[W]%26%27(O%22)([O]%23%24[Bi]%22[O]4%21[W](O%20)(O%26)(=O)(O[W]4(O%16)(O[W](O%27)(=O)(O%25)(O1)[O]8%224)(=O)O9)O%15)=O)(O%12)=O)(=O)=[O][Zn]([OH2])([O]=[W]5(O%17)(O[W]3(O6)(O%14)(O%18)=O)(O%11)O2)([O]=%19)([OH2])[OH2])=O)=O)(O%10)(=O)=O)=O)=O)(O%13)(O7)=O.[Na+].O.O.O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Heteropolymetalate Clusters of the Subvalent Main Group Elements BiIII and SbIII
Authors of publication	Ina Loose; Elisabeth Droste; Michael Bösing; Heinrich Pohlmann; Michael H. Dickman; Cristina Rosu; Michael T. Pope; Bernt Krebs
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	2688 - 2694
a	12.757 ± 0.003 Å
b	15.002 ± 0.003 Å
c	16.139 ± 0.003 Å
α	68.43 ± 0.03°
β	89.85 ± 0.03°
γ	66.86 ± 0.03°
Cell volume	2604.7 ± 1.4 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1245
Residual factor for significantly intense reflections	0.0878
Weighted residual factors for significantly intense reflections	0.2122
Weighted residual factors for all reflections included in the refinement	0.2465
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4322042.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4322042.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322042.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322042.cif
19932	2011-05-31	../uploads/cif-deposit/cod/cif Adding structures of 4322042 via cif-deposit CGI script.	4322042.cif