Crystallography Open Database

Information card for entry 4318815

Preview

Coordinates	4318815.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tp(Phe,Me)Zn-Cytosinate
Chemical name	Hydrotris(3-phenyle-5-methyl-pyrazole-1yl)borato-zinc-cytosinate
Formula	C36.5 H43 B N9 O3.5 Zn
Calculated formula	C36.5 H42 B N9 O3.5 Zn
Title of publication	Pyrazolylborate-Zinc-Nucleobase-Complexes, 2:1 Preparations and Structures of TpCum,MeZn and TpPh,MeZn Complexes
Authors of publication	Dirk Badura; Heinrich Vahrenkamp
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	6013 - 6019
a	12.444 ± 0.003 Å
b	13.659 ± 0.003 Å
c	13.687 ± 0.003 Å
α	115.25 ± 0.03°
β	107.85 ± 0.03°
γ	101.67 ± 0.03°
Cell volume	1846.9 ± 1.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.1781
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.175
Weighted residual factors for all reflections included in the refinement	0.2265
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
295934 (current)	2024-11-15	Removed multiple data items that had the 'Y' or 'y' placeholder value.	4318815.cif
179268	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 4/31/88.	4318815.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.	4318815.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4318815.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318815.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318815.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' ) &	4318815.cif
15541	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318815 via cif-deposit CGI script.	4318815.cif