Crystallography Open Database

Information card for entry 4506431

Preview

Coordinates	4506431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H25 F12 N6 Ni O0.5 P2
Calculated formula	C36 H24 F12 N6 Ni O0.5 P2
Title of publication	Supramolecular Selection in Molecular Alloys
Authors of publication	Bouzaid, Jocelyne; Schultz, Madeleine; Lao, Zane; Bartley, John; Bostrom, Thor; McMurtrie, John
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	8
Pages of publication	3906
a	37.3364 ± 0.0014 Å
b	15.7791 ± 0.0008 Å
c	12.1979 ± 0.0005 Å
α	90°
β	101.693 ± 0.004°
γ	90°
Cell volume	7037.1 ± 0.5 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	0.0403
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4506431.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506431.cif
66159	2012-09-09	cif/ Adding structures of 4506431 via cif-deposit CGI script.	4506431.cif