Crystallography Open Database

Information card for entry 4323556

Preview

Coordinates	4323556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H38 Cl4 Ge N4 O4
Calculated formula	C50 H38 Cl4 Ge N4 O4
Title of publication	Molecular Structures of Ge(tpp)(OAc)2and In(tpp)(OAc) and Their Implications: Correlations between the 13C NMR Chemical Shift of the Acetato Ligand and Different Types of Carboxylate Coordination in M(por)(OAc)n {por = tpp (5,10,15,20-Tetraphenylporphyrinate), tmpp (5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinate), tpyp (5,10,15,20-Tetrakis(4-pyridyl)porphyrinate); M = Ga, In, Tl, Ge, Sn; n= 1, 2}
Authors of publication	Shwu-Juian Lin; Tay-Ning Hong; Jo-Yu Tung; Jyh-Horung Chen
Journal of publication	Inorganic Chemistry
Year of publication	1997
Journal volume	36
Pages of publication	3886 - 3891
a	10.167 ± 0.002 Å
b	11.358 ± 0.002 Å
c	11.672 ± 0.002 Å
α	61.52 ± 0.01°
β	74.5 ± 0.01°
γ	74.3 ± 0.01°
Cell volume	1125.2 ± 0.4 Å³
Cell temperature	293 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 significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.098
Goodness-of-fit parameter for significantly intense reflections	1.29
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
189889 (current)	2017-01-05	cif/4/32/ (antanas@echidna.ibt.lt) Adding the coordinates and the atom displacement parameter values for the hydrogen atoms in entry 4323556 from the supplementary material of the original publication.	4323556.cif
189888	2017-01-05	cif/4/32/ (antanas@echidna.ibt.lt) Marking atoms 'C(21)', 'O(2)' and 'C(21')', 'O(2')' as belonging to two disordered groups with the occupancy of 0.5 each in entry 4323556 after consulting the original publication.	4323556.cif
189887	2017-01-05	cif/4/32/ (antanas@echidna.ibt.lt) Adding a missing closing parenthesis (')') to the _geom_angle data item value '118.0(10' in entry 4323556 after consulting the original publication.	4323556.cif
189886	2017-01-05	cif/4/32/ (antanas@echidna.ibt.lt) Adding missing minus signs ('-') to the _atom_site_aniso_U_, _atom_site_fract_ data item values in entry 4323556.	4323556.cif
189885	2017-01-05	cif/4/32/ (antanas@echidna.ibt.lt) Correcting typos in the _atom_site_label, _atom_site_aniso_label, _geom_angle_atom_site_label_, _geom_bond_atom_site_label_ data item values.	4323556.cif
189884	2017-01-05	cif/4/32/ (antanas@echidna.ibt.lt) Correcting a typo in the _atom_site_label data item value by changing it from 'C1(2)' to 'Cl(2)'. Related data items (e. g. _atom_site_aniso_label) were also changed accordingly.	4323556.cif
179338	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/35.	4323556.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.	4323556.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 {}'	4323556.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323556.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323556.cif
23803	2011-08-10	../uploads/cif-deposit/cod/cif Adding structures of 4323556 via cif-deposit CGI script.	4323556.cif