Crystallography Open Database

Information card for entry 4323557

Preview

Coordinates	4323557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H31 In N2 O4
Calculated formula	C46 H31 In N4 O2
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	10.293 ± 0.001 Å
b	16.601 ± 0.002 Å
c	21.054 ± 0.002 Å
α	90°
β	90.28 ± 0.01°
γ	90°
Cell volume	3597.5 ± 0.7 Å³
Cell temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.049
Goodness-of-fit parameter for significantly intense reflections	1.14
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
189894 (current)	2017-01-05	cif/4/32/ (antanas@echidna.ibt.lt) Adding missing minus signs ('-') to the _atom_site_fract_z data item values of atoms 'C17' and 'C18' in entry 4323557.	4323557.cif
189893	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 4323557 from the supplementary material of the original publication.	4323557.cif
189892	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 4323557.	4323557.cif
189891	2017-01-05	cif/4/32/ (antanas@echidna.ibt.lt) Correcting a typo in the _atom_site_aniso_U_22 data item value by changing it from '0.031(l)' to '0.031(1)' in entry 4323557 after consulting the supplementary material of the original publication.	4323557.cif
189890	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 in entry 4323557.	4323557.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.	4323557.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.	4323557.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 {}'	4323557.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323557.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323557.cif
23804	2011-08-10	../uploads/cif-deposit/cod/cif Adding structures of 4323557 via cif-deposit CGI script.	4323557.cif