Crystallography Open Database

Information card for entry 4320875

4320874 << 4320875 >> 4320876

Preview

Coordinates	4320875.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	96018
Formula	C48 H51 Fe3 N9 O12
Calculated formula	C48 H51 Fe3 N9 O12
SMILES	[Fe]1234([N](Cc5cccc[n]15)(Cc1cccc[n]21)CC(=O)O3)[O]=C1C[N]23[Fe]([n]5c(C2)cccc5)([n]2c(C3)cccc2)(O1)([O]=C1C[N]23[Fe]([n]5c(C2)cccc5)([n]2c(C3)cccc2)(O1)([O]=C(C)O4)OC(=O)C)OC(=O)C
Title of publication	Polynuclear Carboxylato-Bridged Iron(II) Clusters: Synthesis, Structure, and Host-Guest Chemistry
Authors of publication	Sanjay K. Mandal; Victor G. Young; Lawrence Que
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	1831 - 1833
a	23.4347 ± 0.0009 Å
b	9.4689 ± 0.0004 Å
c	49.145 ± 0.002 Å
α	90°
β	95.234 ± 0.001°
γ	90°
Cell volume	10859.8 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0583
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for all reflections	0.112
Weighted residual factors for significantly intense reflections	0.1085
Goodness-of-fit parameter for all reflections	1.181
Goodness-of-fit parameter for significantly intense reflections	1.215
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
179311 (current)	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 4/32/08.	4320875.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.	4320875.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320875.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320875.cif
18191	2011-04-27	../uploads/cif-deposit/cod/cif Adding structures of 4320875 via cif-deposit CGI script.	4320875.cif