Crystallography Open Database

Information card for entry 4321911

4321910 << 4321911 >> 4321912

Preview

Coordinates	4321911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H57 Cl2 N6 Nb
Calculated formula	C33 H57 Cl2 N6 Nb
SMILES	[Nb]123(Cl)(Cl)(n4[n]1c(cc4C(C)(C)C)C(C)(C)C)(n1[n]2c(cc1C(C)(C)C)C(C)(C)C)n1[n]3c(cc1C(C)(C)C)C(C)(C)C
Title of publication	Synthesis, Structure, and Properties of Group 4 and 5 Metal Pyrazolato Chloride Complexes
Authors of publication	Carlos Yélamos; Mary Jane Heeg; Charles H. Winter
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	1871 - 1878
a	10.2051 ± 0.0003 Å
b	38.365 ± 0.0012 Å
c	9.7585 ± 0.0003 Å
α	90°
β	93.328 ± 0.001°
γ	90°
Cell volume	3814.2 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0934
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for all reflections	0.1167
Weighted residual factors for significantly intense reflections	0.0985
Goodness-of-fit parameter for all reflections	1.006
Goodness-of-fit parameter for significantly intense reflections	1.092
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
179322 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/19.	4321911.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.	4321911.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321911.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321911.cif
19774	2011-05-25	../uploads/cif-deposit/cod/cif Adding structures of 4321911 via cif-deposit CGI script.	4321911.cif