Crystallography Open Database

Information card for entry 4320980

4320979 << 4320980 >> 4320981

Preview

Coordinates	4320980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 Cl2 N6 O8
Calculated formula	C30 H24 Cl2 N6 O7.65
Title of publication	Synthesis and Characterization of the Dimethyl-Substituted Bisbenzimidazole Ligand and Its Manganese Complex
Authors of publication	Wai Him Kwok; Huichang Zhang; Pramatha Payra; Maosheng Duan; Shao-ching Hung; Dean H. Johnston; Judith Gallucci; Ewa Skrzypczak-Jankun; Michael K. Chan
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2367 - 2376
a	8.7086 ± 0.0002 Å
b	28.8382 ± 0.0007 Å
c	11.9403 ± 0.0003 Å
α	90°
β	100.147 ± 0.001°
γ	90°
Cell volume	2951.79 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1686
Residual factor for significantly intense reflections	0.0971
Weighted residual factors for all reflections	0.2577
Weighted residual factors for significantly intense reflections	0.2156
Goodness-of-fit parameter for all reflections	1.039
Goodness-of-fit parameter for significantly intense reflections	1.19
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
179312 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/09.	4320980.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.	4320980.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320980.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320980.cif
18304	2011-04-28	../uploads/cif-deposit/cod/cif Adding structures of 4320980 via cif-deposit CGI script.	4320980.cif