Crystallography Open Database

Information card for entry 1100752

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Coordinates	1100752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Cl5 Cu5 N2 S2
Calculated formula	C10 H10 Cl5 Cu5 N2 S2
Title of publication	A 3-D Noninterpenetrating Diamondoid Network of a Decanuclear Copper(I) Complex
Authors of publication	Jian-Kai Cheng; Yu-Biao Chen; Ling Wu; Jian Zhang; Yi-Hang Wen; Zhao-Ji Li; Yuan-Gen Yao
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	3386 - 3388
a	17.5832 ± 0.0004 Å
b	17.5832 ± 0.0004 Å
c	12.1881 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3768.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1100752.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1100752.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100752.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	1100752.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	1100752.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.	1100752.cif
1523	2010-09-25	cif/{1,4} Updating unambiguously identified Inorg. Chem. 2005 structures from the recent Web deposition. Corrdinates of the sructures are not changed, only the bibliograpy and crystallographic information has been updated.	1100752.cif
1133	2010-04-30	cif/ Merging back changes between revision 1110 and 1109, essentially restoring the _refine_ls_R_factor_ref tag. The reason was double: on one hand, in one entry (4022027.cif) received duplicate tag _refine_ls_R_factor_ref; on the other hand, the _refine_ls_R_factor_ref tag is present in many new entries, there is a similar wR tag, and in the 4022027.cif case the value was NOT the same as in the _refine_ls_R_factor_all tag, indicating that _refine_ls_R_factor_ref might have special semantics.	1100752.cif
1110	2010-04-19	Fixed 'refine_ls_R_factor_ref' to 'refine_ls_R_factor_all' from unrecognised-tag.lst	1100752.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	1100752.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	1100752.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	1100752.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100752.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	1100752.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	1100752.cif