Crystallography Open Database

Information card for entry 7009165

Preview

Coordinates	7009165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H54 Cu2 N8 O14
Calculated formula	C18 H54 Cu2 N8 O14
SMILES	C1(=O)N2C[C@@H](C)[NH2][Cu]32N(C[C@H](C)[NH2]3)C(=O)C1C1C(=O)N2C[C@H](C)[NH2][Cu]32N(C1=O)C[C@@H](C)[NH2]3.O.O.O.O.O.O.O.O.O.O
Title of publication	A superoxide dismutase mimic with high activity: crystal structure, solution equilibrium and pulse radiolysis
Authors of publication	Zhang, Jian-Jun; Luo, Qin-Hui; Long, De-Liang; Chen, Jiu-Tong; Li, Feng-Mei; Liu, An-Dong
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	12
Pages of publication	1893
a	8.4837 ± 0.0002 Å
b	8.7611 ± 0.0003 Å
c	11.1271 ± 0.0001 Å
α	86.308 ± 0.002°
β	86.622 ± 0.002°
γ	78.476 ± 0.002°
Cell volume	807.79 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for all reflections	0.1175
Weighted residual factors for significantly intense reflections	0.1121
Goodness-of-fit parameter for all reflections	1.053
Goodness-of-fit parameter for significantly intense reflections	1.084
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
193981 (current)	2017-03-05	cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items.	7009165.cif
179795	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/91.	7009165.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.	7009165.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7009165.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009165.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009165.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	7009165.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7009165.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009165.cif