Crystallography Open Database

Information card for entry 4339934

Preview

Coordinates	4339934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H102 Cr2 N8 Na2 O2
Calculated formula	C74 H102 Cr2 N8 Na2 O2
SMILES	[Cr]123([N](=C(C)c4cccc5[n]14[Na]1[N]4([Cr]67([n]8([Na]([N]2(=C5C)c2c(cccc2C(C)C)C(C)C)[NH]3=[N]16)c(cccc8C=4C)C(=C)N7c1c(cccc1C(C)C)C(C)C)[O]1CCCC1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1
Title of publication	Dinitrogen activation, partial reduction, and formation of coordinated imide promoted by a chromium diiminepyridine complex.
Authors of publication	Vidyaratne, Indu; Scott, Jennifer; Gambarotta, Sandro; Budzelaar, Peter H. M.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	17
Pages of publication	7040 - 7049
a	18.148 ± 0.003 Å
b	18.561 ± 0.003 Å
c	21.219 ± 0.003 Å
α	90°
β	103.198 ± 0.002°
γ	90°
Cell volume	6958.7 ± 1.9 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.08
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179502 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/99.	4339934.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 {}'	4339934.cif
117623	2014-06-15	cif/ Adding structures of 4339932, 4339933, 4339934, 4339935 via cif-deposit CGI script.	4339934.cif