Crystallography Open Database

Information card for entry 4322003

4322002 << 4322003 >> 4322004

Preview

Coordinates	4322003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 O10 Zn
Calculated formula	C10 H14 O10 Zn
SMILES	[Zn]([OH2])([OH2])([OH2])([OH2])([O]=C1C(=O)[C-](C1=O)C)[O]=C1C(=O)[C-](C1=O)C
Title of publication	First Row Transition Metal Complexes of 1-Methylcyclobutenedione, a Monosubstituted Squarate Ligand
Authors of publication	Bert D. Alleyne; Hazel-Ann Hosein; Hema Jaggernauth; Lincoln A. Hall; Andrew J. P. White; David J. Williams
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	2416 - 2421
a	8.7929 ± 0.0009 Å
b	15.9814 ± 0.0009 Å
c	9.7924 ± 0.0004 Å
α	90°
β	93.606 ± 0.009°
γ	90°
Cell volume	1373.33 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.041
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for all reflections	0.0951
Weighted residual factors for significantly intense reflections	0.0914
Goodness-of-fit parameter for all reflections	1.149
Goodness-of-fit parameter for significantly intense reflections	1.182
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179323 (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 4/32/20.	4322003.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.	4322003.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322003.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322003.cif
19892	2011-05-30	../uploads/cif-deposit/cod/cif Adding structures of 4322003 via cif-deposit CGI script.	4322003.cif