Crystallography Open Database

Information card for entry 1514553

Preview

Coordinates	1514553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C118 H206 B2 Fe2 O P6
Calculated formula	C118 H206 B2 Fe2 O P6
Title of publication	CO2 reduction by Fe(i): solvent control of C‒O cleavage versus C‒C coupling
Authors of publication	Saouma, Caroline T.; Lu, Connie C.; Day, Michael W.; Peters, Jonas C.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	10
Pages of publication	4042
a	28.3106 ± 0.0008 Å
b	21.7915 ± 0.0007 Å
c	22.8536 ± 0.0007 Å
α	90°
β	126.572 ± 0.001°
γ	90°
Cell volume	11323.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1524
Residual factor for significantly intense reflections	0.1005
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1666
Goodness-of-fit parameter for all reflections included in the refinement	1.997
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	1514553.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514553.cif
110182	2014-04-18	cif/ Adding structures of 1514553, 1514554, 1514555, 1514556, 1514557, 1514558 via cif-deposit CGI script.	1514553.cif