Crystallography Open Database

Information card for entry 4114154

Preview

Coordinates	4114154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H65 B Co O P3 Si
Calculated formula	C72 H65 B Co O P3 Si
Title of publication	Solution and Solid-State Spin-Crossover Behavior in a Pseudotetrahedral d7 Ion
Authors of publication	David M. Jenkins; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11162 - 11163
a	13.1013 ± 0.0014 Å
b	14.4428 ± 0.0016 Å
c	16.9894 ± 0.0019 Å
α	77.984 ± 0.002°
β	67.962 ± 0.001°
γ	89.536 ± 0.002°
Cell volume	2905.8 ± 0.6 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.486
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
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.	4114154.cif
178912	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 4/11/41.	4114154.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114154.cif
67437	2012-09-26	cif/ Adding structures of 4114154 via cif-deposit CGI script.	4114154.cif