Crystallography Open Database

Information card for entry 4507515

Preview

Coordinates	4507515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H39 Cl N12 Ni2 O6
Calculated formula	C63 H39 Cl N12 Ni2 O6
Title of publication	Gas Adsorption and Magnetic Properties in Isostructural Ni(II), Mn(II), and Co(II) Coordination Polymers
Authors of publication	Agarwal, Rashmi A.; Aijaz, Arshad; Sañudo, Carolina; Xu, Qiang; Bharadwaj, Parimal K.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	3
Pages of publication	1238
a	16.954 ± 0.005 Å
b	16.954 ± 0.005 Å
c	13.846 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	120 ± 0.005°
Cell volume	3446.7 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1745
Weighted residual factors for all reflections included in the refinement	0.1921
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
179611 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/75.	4507515.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4507515.cif
85546	2013-05-07	cif/ Adding structures of 4507515, 4507516 via cif-deposit CGI script.	4507515.cif