Crystallography Open Database

Information card for entry 4507840

Preview

Coordinates	4507840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H40 Mo6 N2 Na4 O43 P4
Calculated formula	C14 H14 Mo6 N2 Na4 O43.01 P4
SMILES	C12(Cc3c[nH+]ccc3)O[Mo]34(=O)(=O)O[Mo]56(=O)(=O)[O]3P1(=O)O[Mo](O6)(=O)(=O)(OP2(=O)[O]45)O[Mo]12(=O)(=O)OP3(=O)[O]4[Mo]5([O]6P(=O)(O1)C3(O[Mo]46(=O)(=O)O5)Cc1c[nH+]ccc1)(=O)(=O)O2.[Na+].O.[Na+].O.O.O.[Na+].O.O.[Na+].O.O.O.O.O.O
Title of publication	Assembly of Dimeric and Tetrameric Complexes of Polyoxomolybdobisphosphonates Built from [(Mo3O8){O3PC(O)(CH2-3-C5NH5)PO3}]2‒Subunits
Authors of publication	Yang, Lu; Zhou, Zhen; Ma, Pengtao; Wang, Jingping; Niu, Jingyang
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	6
Pages of publication	2540
a	18.686 ± 0.007 Å
b	17.255 ± 0.007 Å
c	18.508 ± 0.007 Å
α	90°
β	111.687 ± 0.008°
γ	90°
Cell volume	5545 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.167
Weighted residual factors for all reflections included in the refinement	0.1807
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
179614 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/78.	4507840.cif
87113	2013-07-14	cif/ Adding structures of 4507840, 4507841 via cif-deposit CGI script.	4507840.cif