Crystallography Open Database

Information card for entry 7112128

Preview

Coordinates	7112128.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetrakis(salicylato)dioxotetrabismuthnitromethane solvate
Formula	C58 H46 Bi4 N2 O30
Calculated formula	C58 H46 Bi4 N2 O30
SMILES	[Bi]1234([O]5[Bi]6([O]=C(c7ccccc7O)O1)([O]=C(c1ccccc1O)O2)OC(=[O][Bi]127([O]6[Bi]5(OC(=[O]1)c1ccccc1O)([O]=C(c1ccccc1O)O2)OC(=[O]4)c1c(cccc1)O)[O]=C(c1ccccc1O)O7)c1c(cccc1)O)[O]=C(c1ccccc1O)O3.O=N(=O)C.CN(=O)=O
Title of publication	Synthesis and structural studies of the simplest bismuth(III) oxo-salicylate complex: [Bi4(mu3-O)2(HO-2-C6H4CO2)8].2Solv (Solv = MeCN or MeNO2)
Authors of publication	Tyler D. Boyd; Ish Kumar; Eric E. Wagner; Kenton H. Whitmire
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3556
a	10.9483 ± 0.0011 Å
b	11.5086 ± 0.0011 Å
c	13.9101 ± 0.0014 Å
α	68.724 ± 0.001°
β	68.396 ± 0.001°
γ	76.558 ± 0.002°
Cell volume	1508.6 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7112128.cif
171772	2015-12-31	cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries.	7112128.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 {}'	7112128.cif
105902	2014-03-14	cif/ Adding structures of 7112127, 7112128 via cif-deposit CGI script.	7112128.cif