Crystallography Open Database

Information card for entry 1100601

Preview

Coordinates	1100601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H76 Br4 Cd4 N4 P4
Calculated formula	C38 H76 Br4 Cd4 N4 P4
SMILES	Cc1ccccc1.Cc1ccccc1.CCP(=[N]12[Cd]3(Br)[N]4(=P(CC)(CC)CC)[Cd]1(Br)[N]1(=P(CC)(CC)CC)[Cd]2(Br)[N]3([Cd]41Br)=P(CC)(CC)CC)(CC)CC
Title of publication	Heterocubane Phosphoraniminato Complexes of Cadmium
Authors of publication	Harms, Klaus; Merle, Jan; Maichle-Mössmer, Cäciliä; Massa, Werner; Krieger, Matthias
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Journal issue	5
Pages of publication	1099 - 1104
a	21.601 ± 0.003 Å
b	11.942 ± 0.002 Å
c	23.55 ± 0.003 Å
α	90°
β	116.654 ± 0.012°
γ	90°
Cell volume	5429.4 ± 1.4 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
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	0.1536
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for all reflections	0.1138
Weighted residual factors for significantly intense reflections	0.0912
Goodness-of-fit parameter for all reflections	1.021
Goodness-of-fit parameter for significantly intense reflections	1.142
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
177996 (current)	2016-03-07	cif/1/10/ (antanas@kurmis) Updating bibliography for entries 1100600, 1100601, 1100602, 1100603, 1100604.	1100601.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1100601.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.	1100601.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1100601.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100601.cif
21579	2011-06-23	smi/4 Adding SMILES of structures with atoms in special positions, with a few minor fixes in the corresponding CIFs. Also a few CIFs completed with data downloaded from Inorg. Chem.	1100601.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.	1100601.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.	1100601.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/'	1100601.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100601.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.	1100601.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)	1100601.cif