Crystallography Open Database

Information card for entry 4333310

Preview

Coordinates	4333310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Mn3 N6 O18
Calculated formula	C18 H18 Mn3 N6 O18
SMILES	C1(=O)c2ccc3C(=O)O[Mn]4567[n]3[n]2[Mn]23(O1)([n]1c(C(=O)O2)ccc(C(=O)O6)[n]41)[n]1c(C(=O)O3)ccc(C(=O)O7)[n]51.[OH2][Mn]([OH2])([OH2])([OH2])([OH2])[OH2]
Title of publication	Metal-coordination-directed assembly of binuclear trigonal prisms and three-dimensional hydrogen-bonded networks.
Authors of publication	Sun, Wei-Wei; Cheng, Ai-Ling; Jia, Qin-Xiang; Gao, En-Qing
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	14
Pages of publication	5471 - 5473
a	12.19 ± 0.003 Å
b	12.19 ± 0.003 Å
c	30.035 ± 0.003 Å
α	90 ± 0.013°
β	90 ± 0.013°
γ	120 ± 0.017°
Cell volume	3865.1 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	0.852
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
179436 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/33.	4333310.cif
116768	2014-06-13	cif/ Updating files of 4333310, 4333311 Original log message: Adding full bibliography for 4333310--4333311.cif.	4333310.cif
98921	2014-01-30	cif/ Adding structures of 4333310 via cif-deposit CGI script.	4333310.cif