Crystallography Open Database

Information card for entry 4116316

Preview

Coordinates	4116316.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	98094
Formula	C124 H136 B2 Cl Fe3 N14 O7
Calculated formula	C124 H130 B2 Cl Fe3 N14 O7
SMILES	[Fe]1234(O[Fe]567(O[Fe]89%10(O1)[N](Cc1[n]8cc(cc1)CC)(Cc1[n]9cc(cc1)CC)Cc1[n]%10cc(cc1)CC)[N](Cc1[n]5cc(cc1)CC)(Cc1[n]6cc(cc1)CC)Cc1[n]7cc(cc1)CC)[N](Cc1[n]2cc(cc1)CC)(Cc1[n]3cc(cc1)CC)Cc1[n]4cc(cc1)CC.Cl(=O)(=O)(=O)[O-].c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
Title of publication	Complexes with FeIII2(μ-O)(μ-OH), FeIII2(μ-O)2, and [FeIII3(μ2-O)3] Cores: Structures, Spectroscopy, and Core Interconversions
Authors of publication	Hui Zheng; Yan Zang; Yanhong Dong; Victor G. Young; Lawrence Que
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	2226 - 2235
a	25.5756 ± 0.0001 Å
b	14.4026 ± 0.0002 Å
c	31.4563 ± 0.0001 Å
α	90°
β	105.625 ± 0.001°
γ	90°
Cell volume	11158.9 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0987
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for all reflections	0.1332
Weighted residual factors for significantly intense reflections	0.1156
Goodness-of-fit parameter for all reflections	1.089
Goodness-of-fit parameter for significantly intense reflections	1.098
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
178934 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/63.	4116316.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.	4116316.cif
70928	2013-01-12	cif/ Adding structures of 4116316 via cif-deposit CGI script.	4116316.cif