Crystallography Open Database

Information card for entry 4322258

Preview

Coordinates	4322258.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.8 H57.6 B0.8 N4.8 Na0.8 Ni1.6 O7.2
Calculated formula	C51 H72 B N6 Na Ni2 O9
SMILES	[Ni]12345[n]67[Na]8([O]4C(=[O]3)C)([O]3[Ni]49([n]6c(cc7C[N]1(C)CC[N]2(C)C)C[N]4(C)CC[N]9(C)C)([O]=C3C)[O]8C(=[O]5)C)([O]=C(C)C)[OH2].[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C
Title of publication	Coordination and Conversion of Urea at Dinuclear μ-Acetato Nickel(II) Complexes with Symmetric and Asymmetric Cores
Authors of publication	Matthias Konrad; Franc Meyer; Albrecht Jacobi; Peter Kircher; Peter Rutsch; Laszlo Zsolnai
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	4559 - 4566
a	15.129 ± 0.003 Å
b	9.9 ± 0.002 Å
c	37.062 ± 0.007 Å
α	90°
β	101.14 ± 0.01°
γ	90°
Cell volume	5446.4 ± 1.9 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.219
Residual factor for significantly intense reflections	0.0975
Weighted residual factors for significantly intense reflections	0.2055
Weighted residual factors for all reflections included in the refinement	0.2725
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4322258.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4322258.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322258.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322258.cif
20529	2011-06-11	../uploads/cif-deposit/cod/cif Adding structures of 4322258 via cif-deposit CGI script.	4322258.cif