Crystallography Open Database

Information card for entry 7027344

Preview

Coordinates	7027344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H96 N8 O8 Zr2
Calculated formula	C40 H96 N8 O8 Zr2
SMILES	[Zr]1234([OH][Zr]([O]1[C@H](C[N]2(C)C)CN(C)C)([O]3[C@@H](C[N]4(C)C)CN(C)C)(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(OC(CN(C)C)CN(C)C)OC(CN(C)C)CN(C)C
Title of publication	Zirconium mixed ligand isopropoxide/aminoalkoxide complexes: crystal structures of [Zr2(OPri)6(L)2] and [Zr2(OBut)3(bdmap)4(OH)] {where L = dmap, 1-dimethylaminopropan-2-olate and bdmap, 1,1-bis(dimethylamino)propan-2-olate}
Authors of publication	Fleeting, Kirsty A.; O’Brien, Paul; Jones, Anthony C.; Otway, David J.; White, Andrew J. P.; Williams, David J.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	16
Pages of publication	2853
a	20.949 ± 0.002 Å
b	12.276 ± 0.002 Å
c	23.485 ± 0.003 Å
α	90°
β	111.494 ± 0.007°
γ	90°
Cell volume	5619.6 ± 1.3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
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	0.0729
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for all reflections	0.1083
Weighted residual factors for significantly intense reflections	0.095
Goodness-of-fit parameter for all reflections	1.032
Goodness-of-fit parameter for significantly intense reflections	1.059
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
179979 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/73.	7027344.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.	7027344.cif
95298	2014-01-28	cif/ Adding structures of 7027342, 7027343, 7027344, 7027345 via cif-deposit CGI script.	7027344.cif