Crystallography Open Database

Information card for entry 7221005

Preview

Coordinates	7221005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H152 Mn Mo6 N9 O30
Calculated formula	C78 H136 Mn Mo6 N7 O28
SMILES	[Mn]12345[O]67[Mo]89([O]%101[Mo]1([O]%112[Mo]2(=O)([O]%123[Mo]3(O2)([O]5([Mo]2([O]4([Mo]6(=O)(O9)(=O)O2)CC(NC(=O)COc2c4ncccc4ccc2)(C%10)C%12)(=O)(O3)=O)CC(NC(=O)COc2c3ncccc3ccc2)(C%11)C7)(=O)=O)(O1)=O)(O8)(=O)=O)(=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Synthesis, Structure, Self-assembly and Genotoxicity Evaluation of a Series of Mn-Anderson Cluster based Polyoxometalate-organic Hybrids
Authors of publication	Pradeep, Chullikkattil P.; Satyanarayana, V. S. V.; Reddy, P. Guru Prasad
Journal of publication	RSC Adv.
Year of publication	2015
a	19.1909 ± 0.0003 Å
b	19.5198 ± 0.0003 Å
c	27.7496 ± 0.0004 Å
α	90°
β	97.562 ± 0.002°
γ	90°
Cell volume	10304.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0365
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
139949 (current)	2015-07-03	cif/ Adding structures of 7221004, 7221005 via cif-deposit CGI script.	7221005.cif