Crystallography Open Database

Information card for entry 4320112

4320111 << 4320112 >> 4320113

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Coordinates	4320112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H82 Cl4 Co5 N34 O26
Calculated formula	C80 H72 Cl4 Co5 N34 O26
SMILES	[Co]12345[O]6[Co]789([O]%10[Co]%11%12([O]%13[Co]%14%15%16([O]2C(=N[N]%14=C(N)c2[n]%15cccc2)c2[n]5cccc2)[N](N=C%13c2[n]%11cccc2)=C(N)c2[n]%16cccc2)([O]2[Co]5%11%13([O]1C(=N[N]5=C(N)c1[n]%11cccc1)c1[n]4cccc1)[N](N=C2c1[n]%12cccc1)=C(N)c1[n]%13cccc1)[n]1ccccc1C%10=N[N]8=C(N)c1[n]9cccc1)[N](N=C6c1[n]3cccc1)=C(N)c1[n]7cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.N#CC.N#CC.N#CC.N#CC
Title of publication	Pentanuclear Homoleptic M5L6 (M = Mn(II), Co(II), Zn(II)) Complexes Formed by Strict Self-Assembly
Authors of publication	Craig J. Matthews; Laurence K. Thompson; Stewart R. Parsons; Zhiqiang Xu; David O. Miller; Sarah L. Heath
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	4448 - 4454
a	13.3846 ± 0.0013 Å
b	25.797 ± 0.002 Å
c	28.513 ± 0.003 Å
α	90°
β	98.704 ± 0.002°
γ	90°
Cell volume	9731.7 ± 1.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1577
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1648
Weighted residual factors for all reflections included in the refinement	0.2011
Goodness-of-fit parameter for all reflections included in the refinement	0.888
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
179304 (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 4/32/01.	4320112.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.	4320112.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320112.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320112.cif
16957	2011-03-29	../uploads/cif-deposit/cod/cif Adding structures of 4320112 via cif-deposit CGI script.	4320112.cif