Crystallography Open Database

Information card for entry 4320002

4320001 << 4320002 >> 4320003

Preview

Coordinates	4320002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H102 Mo2 N12 Na2 O10.61
Calculated formula	C96 H102 Mo2 N12 Na2 O10.61
SMILES	c1(ccccc1)N1CC[N]23[Mo]1(N(c1ccccc1)CC2)(N(c1ccccc1)CC3)[N]#[N][Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[N]#[N][Mo]123N(c4ccccc4)CC[N]3(CCN2c2ccccc2)CCN1c1ccccc1.C1CCCO1.[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.C1CCCO1
Title of publication	Synthesis, Structure, and Electrochemical Studies of Molybdenum and Tungsten Dinitrogen, Diazenido, and Hydrazido Complexes That Contain Aryl-Substituted Triamidoamine Ligands
Authors of publication	George E. Greco; Richard R. Schrock
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3861 - 3878
a	13.3659 ± 0.0015 Å
b	13.3659 ± 0.0015 Å
c	93.012 ± 0.013 Å
α	90°
β	90°
γ	120°
Cell volume	14390 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0856
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
179303 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/00.	4320002.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320002.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320002.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' ) &	4320002.cif
16833	2011-03-29	../uploads/cif-deposit/cod/cif Adding structures of 4320002 via cif-deposit CGI script.	4320002.cif