Crystallography Open Database

Information card for entry 7010087

Preview

Coordinates	7010087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H44 Li4 O12
Calculated formula	C12 H44 Li4 O12
SMILES	[Li]12([OH]([Li]([O]1C)([O](C)[Li]1([OH]([Li]([O]1C)([O]2C)[OH]C)C)[OH]C)[OH]C)C)[OH]C.OC.CO
Title of publication	The structure of the LiOMe·2MeOH crystal solvate. A new structural type for tetrameric alkoxides
Authors of publication	Starikova, Zoya A.; Turevskaya, Evgeniya P.; Turova, Nataliya Ya.; Yanovsky, Alexsandr I.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	19
Pages of publication	3237
a	14.981 ± 0.008 Å
b	13.289 ± 0.007 Å
c	12.952 ± 0.005 Å
α	90°
β	92.86 ± 0.04°
γ	90°
Cell volume	2575 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.138
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for all reflections	0.1804
Weighted residual factors for significantly intense reflections	0.1312
Goodness-of-fit parameter for all reflections	0.867
Goodness-of-fit parameter for significantly intense reflections	1.055
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7010087.cif
179804	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/00.	7010087.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.	7010087.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	7010087.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010087.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010087.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010087.cif