Crystallography Open Database

Information card for entry 4310023

Preview

Coordinates	4310023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H148 Cr2 Li14 O12 Si12
Calculated formula	C76 H128 Cr2 Li14 O12 Si12
SMILES	[Cr]12345[C]67(#C[Si](C)(C)C)[Li]89[C]%10(#C[Si](C)(C)C)[Li]%11%12[C]%13(#C[Si](C)(C)C)[Cr]%14%15%16%17[C]%18%19(#C[Si](C)(C)C)[Li]%20%21[C]%22(#C[Si](C)(C)C)[Li]%23([C]1(#C[Si](C)(C)C)[Li]1%24[C]%25(#C[Si](C)(C)C)[Li]([C]%14(#C[Si](C)(C)C)[Li]%14%25[O]3%11%151[Li]6%10[O](CC[O]%14C)C)([C]%20(#C[Si](C)(C)C)[Li]1%19[O](C)CC[O]1C)[O]%17%21%23%24)[O]134%16[Li]4%13[C]6(#C[Si](C)(C)C)[Li]%10([C]2(#C[Si](C)(C)C)([Li]16[O](C)CC[O](C)[Li]%18%223)[Li]17([C]8%10#C[Si](C)(C)C)[O](C)CC[O]1C)[O]59%124
Title of publication	Homoleptic Trimethylsilylacetylide Complexes of Chromium(III), Iron(II), and Cobalt(III): Syntheses, Structures, and Ligand Field Parameters
Authors of publication	Louise A. Berben; Jeffrey R. Long
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8459 - 8468
a	14.258 ± 0.005 Å
b	17.936 ± 0.006 Å
c	22.374 ± 0.008 Å
α	90°
β	95.467 ± 0.012°
γ	90°
Cell volume	5696 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	133 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for all reflections	0.1494
Weighted residual factors for significantly intense reflections	0.1344
Goodness-of-fit parameter for all reflections	0.963
Goodness-of-fit parameter for significantly intense reflections	1.072
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
179139 (current)	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 4/31/00.	4310023.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.	4310023.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4310023.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310023.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310023.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310023.cif