Crystallography Open Database

Information card for entry 4306903

Preview

Coordinates	4306903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 B Mo N6 O2 S
Calculated formula	C22 H28 B Mo N6 O2 S
SMILES	[Mo]123(Sc4ccccc4CO1)(=O)[n]1n([BH](n4[n]2c(cc4C)C)n2[n]3c(cc2C)C)c(cc1C)C
Title of publication	Sulfur K-edge Spectroscopic Investigation of Second Coordination Sphere Effects in Oxomolybdenum-Thiolates: Relationship to Molybdenum-Cysteine Covalency and Electron Transfer in Sulfite Oxidase
Authors of publication	Katrina Peariso; Matthew E. Helton; Eileen N. Duesler; Susan E. Shadle; Martin L. Kirk
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1259 - 1267
a	10.734 ± 0.002 Å
b	29.802 ± 0.003 Å
c	8.411 ± 0.002 Å
α	90°
β	109.964 ± 0.01°
γ	90°
Cell volume	2528.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
179107 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/69.	4306903.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306903.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306903.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' ) &	4306903.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306903.cif