Crystallography Open Database

Information card for entry 4319920

4319919 << 4319920 >> 4319921

Preview

Coordinates	4319920.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(dithioimidodiphosphinate)nickel(II) ditetrahydrophuran
Formula	C56 H56 N2 Ni O2 P4 S4
Calculated formula	C56 H56 N2 Ni O2 P4 S4
SMILES	O1CCCC1.[Ni]12([S]=P(N=P(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[S]=P(N=P(S2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
Title of publication	Synthesis and Single-crystal Characterization of the Square Planar Complex [Ni{(SPPh2)2N-S,S'}2].2THF
Authors of publication	Eugenio Simón-Manso; Mauricio Valderrama; Daphne Boys
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3647 - 3649
a	9.686 ± 0.001 Å
b	11.588 ± 0.002 Å
c	13.564 ± 0.002 Å
α	113.6 ± 0.01°
β	90.66 ± 0.01°
γ	99.98 ± 0.02°
Cell volume	1368.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for all reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections	1.058
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179279 (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 4/31/99.	4319920.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 {}'	4319920.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319920.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319920.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' ) &	4319920.cif
16725	2011-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4319920 via cif-deposit CGI script.	4319920.cif