Crystallography Open Database

Information card for entry 4507445

Preview

Coordinates	4507445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H73 Cu6 I2 Mo2 N13 O S8
Calculated formula	C42 H66 Cu6 I2 Mo2 N12 S8
Title of publication	Metal-to-Ligand Ratio As a Design Factor in the One-Pot Synthesis of Coordination Polymers with [MS4Cun] (M = W or Mo,n= 3 or 5) Cluster Nodes and a Flexible Pyrazole-Based Bridging Ligand
Authors of publication	Beheshti, Azizolla; Clegg, William; Nobakht, Valiollah; Harrington, Ross W.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	3
Pages of publication	1023
a	19.937 ± 0.006 Å
b	10.001 ± 0.003 Å
c	35.707 ± 0.014 Å
α	90°
β	97.164 ± 0.004°
γ	90°
Cell volume	7064 ± 4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179610 (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 4/50/74.	4507445.cif
85512	2013-05-07	cif/ Adding structures of 4507443, 4507444, 4507445 via cif-deposit CGI script.	4507445.cif