Crystallography Open Database

Information card for entry 7110908

Preview

Coordinates	7110908.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Co2DPX
Formula	C79 H82 Co2 N8 O
Calculated formula	C79 H82 Co2 N8 O
SMILES	[Co]123[n]4c5C=c6n3c(=Cc3[n]1c(=C(c1n2c(C=c4c(c5CC)C)c(c1C)CC)c1c2Oc4c(C5=c7n8[Co]9%10[n]%11c5c(c(c%11=Cc5n9c(c(c5C)CC)C=c5[n]%10c(c(c5CC)C)C=c8c(c7C)CC)CC)C)cccc4C(c2ccc1)(C)C)c(c3CC)C)c(c6CC)C
Title of publication	Electrocatalytic four-electron reduction of oxygen to water by a highly flexible cofacial cobalt bisporphyrin
Authors of publication	Chang, Christopher J.; Deng, Yongqi; Nocera, Daniel G.; Shi, Chunnian; Anson, Fred C.; Chang, C. K.
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	15
Pages of publication	1355
a	24.131 ± 0.0005 Å
b	10.626 ± 0.0002 Å
c	50.2717 ± 0.0001 Å
α	90°
β	99.512 ± 0.001°
γ	90°
Cell volume	12713.2 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1554
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for all reflections	0.2646
Weighted residual factors for significantly intense reflections	0.2003
Goodness-of-fit parameter for all reflections	1.224
Goodness-of-fit parameter for significantly intense reflections	1.198
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
180223 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/09.	7110908.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.	7110908.cif
96020	2014-01-28	cif/ Adding structures of 7110907, 7110908 via cif-deposit CGI script.	7110908.cif