Crystallography Open Database

Information card for entry 4316901

Preview

Coordinates	4316901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H42 F12 N4 P2 Pt
Calculated formula	C36 H42 F12 N4 P2 Pt
SMILES	[Pt]1([n]2c3c4[n]1cccc4ccc3ccc2)(c1ccccc1C[NH+]1CCCCC1)c1ccccc1C[NH+]1CCCCC1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Intramolecular NH...Pt Interactions of Platinum(II) Diimine Complexes with Phenyl Ligands
Authors of publication	Sayandev Chatterjee; Jeanette A. Krause; Allen G. Oliver; William B. Connick
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9798 - 9808
a	10.6423 ± 0.0002 Å
b	12.2067 ± 0.0002 Å
c	15.9387 ± 0.0003 Å
α	86.019 ± 0.001°
β	71.343 ± 0.001°
γ	72.672 ± 0.001°
Cell volume	1871.95 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179249 (current)	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 4/31/69.	4316901.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4316901.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316901.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316901.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' ) &	4316901.cif
10413	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316901 via cif-deposit CGI script.	4316901.cif