Crystallography Open Database

Information card for entry 4309987

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Coordinates	4309987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H94 Cl4 N20 Ni9 O50
Calculated formula	C60 H74 Cl4 N20 Ni9 O50
Title of publication	Self-Assembly of a Nonanuclear Nickel(II) Complex and Its Magnetic Properties
Authors of publication	Sumit Khanra; Thomas Weyhermüller; Eva Rentschler; Phalguni Chaudhuri
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8176 - 8178
a	24.704 ± 0.002 Å
b	31.015 ± 0.003 Å
c	26.032 ± 0.002 Å
α	90°
β	100.13 ± 0.02°
γ	90°
Cell volume	19635 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0926
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.1593
Weighted residual factors for all reflections included in the refinement	0.1703
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179137 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/99.	4309987.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.	4309987.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309987.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309987.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.	4309987.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309987.cif