Crystallography Open Database

Information card for entry 4317658

Preview

Coordinates	4317658.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	[Zr(NMe2)2(N2NN*)]
Formula	C26 H56 N6 Si2 Zr
Calculated formula	C26 H56 N6 Si2 Zr
SMILES	[Zr]123(N([Si](C)(C)C(C)(C)C)CC[N]3(CCN1[Si](C)(C)C(C)(C)C)Cc1[n]2cccc1)(N(C)C)N(C)C
Title of publication	New Diamide-Diamine Ligands and their Zirconium and Hafnium Dichloride and Bis(dimethylamide) Complexes
Authors of publication	Michael E. G. Skinner; Yahong Li; Philip Mountford
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1110 - 1119
a	19.2974 ± 0.0005 Å
b	10.763 ± 0.0002 Å
c	17.4036 ± 0.0003 Å
α	90°
β	113.117 ± 0.0009°
γ	90°
Cell volume	3324.44 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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 significantly intense reflections	0.0829
Weighted residual factors for significantly intense reflections	0.093
Goodness-of-fit parameter for significantly intense reflections	1.5516
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4317658.cif
288252	2023-12-12	cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9842. This change affected only the misspelt variants of the '_diffrn_measurement_device_type' data name.	4317658.cif
211332	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4317658.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4317658.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.	4317658.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4317658.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317658.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317658.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4317658.cif
13934	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317658 via cif-deposit CGI script.	4317658.cif