Crystallography Open Database

Information card for entry 4313730

Preview

Coordinates	4313730.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ni3(dpa)4(NCMe)2 (PF6)2 (NCMe)3.136
Formula	C50.27 H47.41 F12 N17.14 Ni3 P2
Calculated formula	C50.28 H47.42 F12 N17.14 Ni3 P2
Title of publication	Enhancing the Stability of Trinickel Molecular Wires and Switches: Ni36+/Ni37+
Authors of publication	John F. Berry; F. Albert Cotton; Tongbu Lu; Carlos A. Murillo; Xiaoping Wang
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	3595 - 3601
a	12.562 ± 0.01 Å
b	12.802 ± 0.009 Å
c	20.01 ± 0.02 Å
α	107.26 ± 0.02°
β	98.83 ± 0.03°
γ	101.54 ± 0.05°
Cell volume	2932 ± 4 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.1185
Residual factor for significantly intense reflections	0.0908
Weighted residual factors for significantly intense reflections	0.2365
Weighted residual factors for all reflections included in the refinement	0.2653
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
179202 (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 4/31/37.	4313730.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 {}'	4313730.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313730.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313730.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' ) &	4313730.cif
6799	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313730 via cif-deposit CGI script.	4313730.cif