Crystallography Open Database

Information card for entry 4313808

Preview

Coordinates	4313808.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BB-III-O4
Formula	C27 H26 B Cl2 N7 Os P
Calculated formula	C27 H26 B Cl2 N7 Os P
SMILES	[BH]12n3ccc[n]3[Os]([n]3cccn13)([n]1cccn21)([NH]=P(c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl
Title of publication	Osmium Phosphiniminato Complexes: Synthesis, Protonation, Structure, and Redox-Coupled Hydrolytic Scission of N-P Bonds
Authors of publication	Brian K. Bennett; Erik Saganic; Scott Lovell; Werner Kaminsky; Amanda Samuel; James M. Mayer
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	4127 - 4134
a	8.756 ± 0.0004 Å
b	15.172 ± 0.0004 Å
c	20.913 ± 0.0011 Å
α	90°
β	96.9 ± 0.0017°
γ	90°
Cell volume	2758.1 ± 0.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
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	0.0833
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0653
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	0.88
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192782 (current)	2017-03-02	cod/ (antanas@echidna.ibt.lt) 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. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items.	4313808.cif
179204	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/38.	4313808.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.	4313808.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313808.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313808.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4313808.cif
6878	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4313808 via cif-deposit CGI script.	4313808.cif