Crystallography Open Database

Information card for entry 7707193

Preview

Coordinates	7707193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H69.5 B2 N6.5 Ni
Calculated formula	C67 H69.5 B2 N6.5 Ni
SMILES	[N](#CC)[Ni]12([N]3(CCC[N]1(CC3)C)Cc1[n]2cccc1)([N]#CC)[N]#CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C(#N)C
Title of publication	Fixation of atmospheric CO<sub>2</sub> as C1-feedstock by nickel(ii) complexes.
Authors of publication	Muthuramalingam, Sethuraman; Velusamy, Marappan; Mayilmurugan, Ramasamy
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	23
Pages of publication	7984 - 7994
a	24.8742 ± 0.001 Å
b	17.6602 ± 0.0008 Å
c	26.6397 ± 0.0011 Å
α	90°
β	96.624 ± 0.004°
γ	90°
Cell volume	11624.3 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1909
Residual factor for significantly intense reflections	0.0942
Weighted residual factors for significantly intense reflections	0.2271
Weighted residual factors for all reflections included in the refinement	0.2901
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
294865 (current)	2024-09-24	cif/7: Fixing Z values and formulae	7707193.cif
267185	2021-07-05	cif/ Updating files of 7707193, 7707194, 7707195, 7707196 Original log message: Adding full bibliography for 7707193--7707196.cif.	7707193.cif
264567	2021-04-27	cif/ Adding structures of 7707193, 7707194, 7707195, 7707196 via cif-deposit CGI script.	7707193.cif