Crystallography Open Database

Information card for entry 4317544

Preview

Coordinates	4317544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H92 Al2 Cl4 O12 P2
Calculated formula	C44 H82 Al2 Cl4 O12 P2
SMILES	O1[Al]([OH]CCCC)([OH]CCCC)([OH]CCCC)([O]=P(O[Al]([O]=P1c1ccccc1)([OH]CCCC)([OH]CCCC)([OH]CCCC)[OH]CCCC)c1ccccc1)[OH]CCCC.[Cl-].[Cl-].[Cl-].[Cl-]
Title of publication	Synthesis and Characterization of a Novel Cyclic Aluminophosphinate: Structure and Solid-State NMR Study
Authors of publication	Thierry Azaïs; Laure Bonhomme-Coury; Jacqueline Vaissermann; Philippe Bertani; Jérôme Hirschinger; Jocelyne Maquet; Christian Bonhomme
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	981 - 988
a	11.83 ± 0.007 Å
b	14.216 ± 0.006 Å
c	17.79 ± 0.006 Å
α	90°
β	91.25 ± 0.04°
γ	90°
Cell volume	2991 ± 2 Å³
Cell temperature	203 K
Ambient diffraction temperature	203 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0926
Weighted residual factors for significantly intense reflections	0.1146
Goodness-of-fit parameter for significantly intense reflections	0.9693
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288180 (current)	2023-12-08	cif/4/31/75/ Corrected several data names in entry 4317544 by removing the trailing unit symbols. The values of data items '_exptl_crystal_size_min_mm', '_exptl_crystal_size_mid_mm', '_exptl_crystal_size_max_mm', '_cell_measurement_temperature_k' and '_diffrn_ambient_temperature_k' did not require any modifications since the unit given as part of the name matched the unit specified in the definition of the data item. The value of data item '_diffrn_standards_interval_time-s' was converted from '3600' to '60' since the data item definition specifies minutes instead of seconds as the unit of measurement.	4317544.cif
211332	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.	4317544.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4317544.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.	4317544.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317544.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317544.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' ) &	4317544.cif
13819	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317544 via cif-deposit CGI script.	4317544.cif