Crystallography Open Database

Information card for entry 7036751

Preview

Coordinates	7036751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 Co N10 O4
Calculated formula	C20 H12 Co N10 O4
SMILES	c1cncc2C(=O)N3[Co]45([n]12)([n]1ccncc1C3=O)[n]1ccncc1C(=O)N5C(=O)c1cncc[n]41
Title of publication	Pressure induced separation of phase-transition-triggered-abrupt vs. gradual components of spin crossover.
Authors of publication	Miller, Reece G.; Narayanaswamy, Suresh; Clark, Simon M.; Dera, Przemslaw; Jameson, Geoffrey B.; Tallon, Jeffery L.; Brooker, Sally
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	48
Pages of publication	20843 - 20849
a	8.792 ± 0.002 Å
b	8.792 Å
c	27.916 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	2157.9 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.1459
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation wavelength	0.4133 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171147 (current)	2015-12-09	cif/ Updating files of 7036749, 7036750, 7036751 Original log message: Adding full bibliography for 7036749--7036751.cif.	7036751.cif
159536	2015-10-02	cif/ Adding structures of 7036749, 7036750, 7036751 via cif-deposit CGI script.	7036751.cif