Crystallography Open Database

Information card for entry 4300027

Preview

Coordinates	4300027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H16 Bi4 F45 Na O13
Calculated formula	C62 H16 Bi4 F45 Na O13
Title of publication	Oligomerization and Oxide Formation in Bismuth Aryl Alkoxides: Synthesis and Characterization of Bi4(μ4-O)(μ-OC6F5)6{μ3-OBi(μ-OC6F5)3}2(C6H5CH3), Bi8(μ4-O)2(μ3-O)2(μ-OC6F5)16, Bi6(μ3-O)4(μ3-OC6F5){μ3-OBi(OC6F5)4}3, NaBi4(μ3-O)2(OC6F5)9(THF)2, and Na2Bi4(μ3-O)2(OC6F5)10(THF)2
Authors of publication	Kenton H. Whitmire; Silke Hoppe; Orson Sydora; Jennifer L. Jolas; Carolyn M. Jones
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	85 - 97
a	25.954 ± 0.005 Å
b	14.755 ± 0.003 Å
c	19.916 ± 0.004 Å
α	90°
β	107.73 ± 0.03°
γ	90°
Cell volume	7265 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
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	0.1641
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1743
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
134573 (current)	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.	4300027.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300027.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300027.cif
19534	2011-05-17	cif/4 Modifying files from Issue 1 of Inorg. Chem. 2000 SQL data also updated.	4300027.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' ) &	4300027.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4300027.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4300027.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4300027.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300027.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4300027.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4300027.cif