Crystallography Open Database

Information card for entry 4320248

4320247 << 4320248 >> 4320249

Preview

Coordinates	4320248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H61 Fe N12 O11.5 Zn1.5
Calculated formula	C22 H36 Fe N12 O11.5 Zn1.5
Title of publication	Cyano-Bridged Bimetallic Assemblies from Hexacyanometalate, [M(CN)6]3- (M = MnIII and FeIII), and [M(N4-macrocycle)]2+ (M = FeIII, NiII and ZnII) Building Blocks. Syntheses, Multidimensional Structures, and Magnetic Properties
Authors of publication	Enrique Colacio; Mustapha Ghazi; Helen Stoeckli-Evans; Francesc Lloret; José María Moreno; Cristina Pérez
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	4876 - 4883
a	14.5474 ± 0.0011 Å
b	37.056 ± 0.002 Å
c	14.7173 ± 0.0013 Å
α	90°
β	93.938 ± 0.01°
γ	90°
Cell volume	7914.9 ± 1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	A 1 2/n 1
Hall space group symbol	-A 2yab
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	0.804
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4320248.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.	4320248.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 {}'	4320248.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320248.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320248.cif
17150	2011-04-04	../uploads/cif-deposit/cod/cif Adding structures of 4320248 via cif-deposit CGI script.	4320248.cif