Crystallography Open Database

Information card for entry 4317571

Preview

Coordinates	4317571.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C60 H75 Mn N3 O3
Calculated formula	C60 H75 Mn N3 O3
SMILES	[Mn]123(N(c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)c1ccccc1)(N(c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1)N(c1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1
Title of publication	o-Iminobenzosemiquinonato Complexes of Mn(III) and Mn(IV). Synthesis and Characterization of [MnIII(LISQ)2(LAP)] (St= 1) and [MnIV(LISQ)2(LAP-H)] (St=1/2)
Authors of publication	Hyungphil Chun; Phalguni Chaudhuri; Thomas Weyhermüller; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	790 - 795
a	10.4837 ± 0.0008 Å
b	14.7941 ± 0.001 Å
c	17.8002 ± 0.0012 Å
α	97.79 ± 0.01°
β	93.77 ± 0.01°
γ	95.53 ± 0.01°
Cell volume	2713.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for all reflections	0.1148
Weighted residual factors for significantly intense reflections	0.1026
Goodness-of-fit parameter for all reflections	1.027
Goodness-of-fit parameter for significantly intense reflections	1.075
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4317571.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4317571.cif
179255	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 4/31/75.	4317571.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4317571.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317571.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317571.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' ) &	4317571.cif
13846	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317571 via cif-deposit CGI script.	4317571.cif