Crystallography Open Database

Information card for entry 7011093

Preview

Coordinates	7011093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H37 Cl2 Cu Mn N8 O11.5
Calculated formula	C34 H32 Cl2 Cu Mn N8 O11.5
Title of publication	Heterobinuclear copper(II)‒manganese(II) complexes behaving as three-dimensional supramolecular networks via both macrocyclic oxamido-bridges and hydrogen bonds
Authors of publication	Jin-Kui Tang; Li-Ya Wang; Lei Zhang; En-Qing Gao; Dai-Zheng Liao; Zong-Hui Jiang; Shi-Ping Yan; Peng Cheng
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2002
Journal issue	8
Pages of publication	1607 - 1612
a	31.133 ± 0.006 Å
b	16.989 ± 0.003 Å
c	14.827 ± 0.003 Å
α	90°
β	97.25 ± 0.03°
γ	90°
Cell volume	7780 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1171
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.169
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7011093.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.	7011093.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011093.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011093.cif
31986	2012-01-04	cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0	7011093.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7011093.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7011093.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011093.cif