Crystallography Open Database

Information card for entry 7232169

Preview

Coordinates	7232169.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C24 H91 Mo12 N12 Na O66 P8
Calculated formula	C24 H91 Mo12 N12 Na O66 P8
SMILES	[Mo]12345([Mo]678([O]9[Mo]%10%11%12([Mo]%13%14%15([O]%16[Mo]%17%18([Mo]([O]1P9%16=[O])([OH]2)(O%17)([O]%18[Na]12([O]56)([O]%11%15)[O]5[Mo]69%11%15([Mo]%16%175([O]5[Mo]%18%19([O]%12P(=O)(O8)O)([Mo]8%12([O]%20[Mo]%21%22([Mo]([O]6P5%20=O)([OH]9)(O%21)([O]1%22)(OP(=O)(O%15)O)=O)([OH]8)(OP(=O)(O%12)[O-])=O)(O%18)([O]2%19)=O)([OH]%16)(OP(=O)(O%17)O)=O)(O%11)=O)=O)(OP(=O)(O4)O)=O)([OH]%13)(OP(=O)(O%14)[O-])=O)(O%10)=O)([OH]7)=O)(O3)=O)=O.[NH2+]1CC[NH+](CC1)CC[NH3+].[NH2+]1CC[NH+](CC1)CC[NH3+].O.O.[NH2+]1CC[NH+](CC1)CC[NH3+].[NH2+]1CC[NH+](CC1)CC[NH3+].O.O
Title of publication	Assembling [M(P4Mo6)2] (M = Na, Mn, Na/Cu) dimeric clusters via transition metal/sodium ions into 0D to 3D phosphomolybdates
Authors of publication	Li, Wei; Zhu, Jian-Nan; Shen, Nan-Nan; Xiong, Wei-Wei; Huang, Xiao-Ying
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	6
Pages of publication	971
a	12.5982 ± 0.0013 Å
b	13.295 ± 0.003 Å
c	13.5974 ± 0.0012 Å
α	114.779 ± 0.015°
β	99.377 ± 0.009°
γ	100.412 ± 0.012°
Cell volume	1959.7 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1233
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7232169.cif
223596	2019-11-07	cif/ Updating files of 7232169, 7232170, 7232171, 7232172, 7232173, 7232174 Original log message: Adding full bibliography for 7232169--7232174.cif.	7232169.cif
213086	2019-01-16	cif/ Adding structures of 7232169, 7232170, 7232171, 7232172, 7232173, 7232174 via cif-deposit CGI script.	7232169.cif