Crystallography Open Database

Information card for entry 4312040

4312039 << 4312040 >> 4312041

Preview

Coordinates	4312040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C122 H102 Cl10 Mn9 N58 O56
Calculated formula	C122 H102 Cl10 Mn9 N58 O56
SMILES	c1c2C3=N[N]4=C(c5cccc[n]5[Mn]5674[n]4c8cccc4C4=N[N]9=C(N)c%10cccc[n]%10[Mn]%10%119([O]64)[N](=C(c4cccc[n]%104)N)[N]=C4[O]%11[Mn]69%10%11[N](=C(c%12cccc[n]6%12)N)N=C6c%12cccc%13C%14=N[N]%15=C(c%16cccc[n]%16[Mn]%16%17%18%15[n]%15c(cccc%15C%15=N[N]%19=C(N)c%20cccc[n]%20[Mn]%20%21%19([O]7C8=N[N]%20=C(c7cccc[n]%217)N)[O]%17%15)C7[O]%18[Mn]8%15%17([N](N=C%18[O]8[Mn]8%19%20([N](=C(c%21cccc[n]8%21)N)N=C8c([n]2[Mn]([O]35)([n]%12%13)([O]%198)([O]%14%16)[O]%106)cc1)[n]1c(cccc%181)C1[O]%20[Mn]235([N](N=C([O]%112)c2[n]9c4ccc2)=C(N)c2cccc[n]32)[N](=C(c2cccc[n]52)N)N=1)=C(N)c1cccc[n]%151)[N](=C(c1cccc[n]%171)N)N=7)N)N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.Cl(=O)(=O)(=O)[O-].O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(#N)C.C(#N)C.C(#N)C.O.O.O
Title of publication	Mixed Valence Mn(II)/Mn(III) [3 x 3] Grid Complexes: Structural, Electrochemical, Spectroscopic, and Magnetic Properties
Authors of publication	Laurence K. Thompson; Timothy L. Kelly; Louise N. Dawe; Hilde Grove; Martin T. Lemaire; Judith A. K. Howard; Elinor C. Spencer; Craig J. Matthews; Stuart T. Onions; Simon J. Coles; Peter N. Horton; Michael B. Hursthouse; Mark E. Light
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7605 - 7616
a	18.4441 ± 0.0001 Å
b	18.4441 ± 0.0001 Å
c	24.9935 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	8502.41 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1684
Weighted residual factors for all reflections included in the refinement	0.1791
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
179159 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/20.	4312040.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312040.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312040.cif
31984	2012-01-04	cif/ Changing data item '_diffrn_standards_decay_% negligible' to '_diffrn_standards_decay_% 0'.	4312040.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4312040.cif
3545	2010-11-16	../uploads/cif-deposit/cod/cif Adding structures of 4312040 via cif-deposit CGI script.	4312040.cif