Crystallography Open Database

Information card for entry 4512038

4512037 << 4512038 >> 4512039

Preview

Coordinates	4512038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H39 B F4 N12 Ni2 O6
Calculated formula	C63 H39 B0.99 F3.96 N12 Ni2 O6
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	16.774 ± 0.005 Å
b	16.774 ± 0.005 Å
c	13.913 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	120 ± 0.005°
Cell volume	3390.2 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.1131
Residual factor for significantly intense reflections	0.1014
Weighted residual factors for significantly intense reflections	0.2991
Weighted residual factors for all reflections included in the refinement	0.3167
Goodness-of-fit parameter for all reflections included in the refinement	1.357
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
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.	4512038.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.	4512038.cif
124457	2014-10-01	cif/ Adding structures of 4512038, 4512039, 4512040, 4512041, 4512042, 4512043, 4512044, 4512045, 4512046, 4512047 via cif-deposit CGI script.	4512038.cif