Crystallography Open Database

Information card for entry 4512039

4512038 << 4512039 >> 4512040

Preview

Coordinates	4512039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H39 Cl N12 Ni2 O10
Calculated formula	C63 H39 Cl0.99 N12 Ni2 O9.96
Title of publication	Guest Exchange Reactions in Isostructural 3D Porous Coordination Polymers of Ni(II), Co(II), and Mn(II)
Authors of publication	Agarwal, Rashmi A.; Bharadwaj, Parimal K.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	6115
a	16.802 ± 0.005 Å
b	16.802 ± 0.005 Å
c	13.96 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	120 ± 0.005°
Cell volume	3413 ± 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	0.0616
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1449
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179667 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/20.	4512039.cif
126855	2014-11-11	cif/ Updating files of 4512038, 4512039, 4512040, 4512041, 4512042, 4512043, 4512044, 4512045, 4512046, 4512047 Original log message: Adding full bibliography for 4512038--4512047.cif.	4512039.cif
124457	2014-10-01	cif/ Adding structures of 4512038, 4512039, 4512040, 4512041, 4512042, 4512043, 4512044, 4512045, 4512046, 4512047 via cif-deposit CGI script.	4512039.cif