Crystallography Open Database

Information card for entry 4077472

Preview

Coordinates	4077472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H33 B10 Mo O4 P
Calculated formula	C26 H33 B10 Mo O4 P
SMILES	[Mo]1234(C#[O])(C#[O])(C#[O])([P](c5ccccc5)(c5ccccc5)c5ccccc5)[CH]567[BH]891[B]1%102([BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)[O]1CCCC1
Title of publication	Synthesis and Reactivity of Monocarbollide Carbonyl Complexes of Iron and Molybdenum with Icosahedral Frameworks†
Authors of publication	Ellis, Dianne D.; Franken, Andreas; Jelliss, Paul A.; Stone, F. Gordon A.; Yu, Pui-Yin
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	10
Pages of publication	1993
a	10.7962 ± 0.0019 Å
b	10.943 ± 0.003 Å
c	13.959 ± 0.003 Å
α	107.392 ± 0.015°
β	95.6 ± 0.02°
γ	100.476 ± 0.019°
Cell volume	1527.1 ± 0.6 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0568
Weighted residual factors for all reflections included in the refinement	0.0576
Goodness-of-fit parameter for all reflections included in the refinement	0.962
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4077470
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178663 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/74.	4077472.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.	4077472.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on ( d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	4077472.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077472.cif
54586	2012-04-28	cif/ Adding structures of 4077470, 4077471, 4077472 via cif-deposit CGI script.	4077472.cif