Crystallography Open Database

Information card for entry 4001064

Preview

Coordinates	4001064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H64 Bi6 N26 O40 S8
Calculated formula	C78 H64 Bi6 N26 O40 S8
SMILES	[Bi]12345([S]=C(N)N)([n]6c(C(=O)O1)cccc6C(=O)O2)[n]1c(C(=[O][Bi]26789%10[n]%11c(C(=O)O6)cccc%11C(=O)[O]7[Bi]67%11%12([n]%13c(C(=O)O6)cccc%13C([O]%107)=O)([n]6c(C(=[O]%11)O[Bi]7%10([S]=C(N)N)([S]=C(N)N)([S]=C(N)N)[n]%11c(C(=O)O7)cccc%11C(=O)O%10)cccc6C(=[O]5)O%12)OC5=[O][Bi]67%10([O]=C(c%11[n]2c(C(=[O]8)O[Bi]28([S]=C(N)N)([S]=C(N)N)([S]=C(N)N)[n]%12c(C(=O)O2)cccc%12C(=O)O8)ccc%11)O9)([S]=C(N)N)([n]2c(C(=O)O6)cccc2C(=O)O7)[n]2c5cccc2C(=[O]%10)O)O3)cccc1C(=[O]4)O
Title of publication	Synthesis of Bi2S3Nanostructures from Bismuth(III) Thiourea and Thiosemicarbazide Complexes
Authors of publication	Stavila, Vitalie; Whitmire, Kenton H.; Rusakova, Irene
Journal of publication	Chemistry of Materials
Year of publication	2009
Journal volume	21
Journal issue	22
Pages of publication	5456
a	11.377 ± 0.002 Å
b	15.472 ± 0.003 Å
c	16.952 ± 0.003 Å
α	78.328 ± 0.003°
β	75.912 ± 0.003°
γ	72.344 ± 0.003°
Cell volume	2731.1 ± 0.9 Å³
Cell temperature	274 ± 1 K
Ambient diffraction temperature	274 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2128
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1487
Weighted residual factors for all reflections included in the refinement	0.1813
Goodness-of-fit parameter for all reflections included in the refinement	0.881
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001064.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4001064.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001064.cif
38954	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4001064, 4001065 via cif-deposit CGI script.	4001064.cif