Crystallography Open Database

Information card for entry 4337325

Preview

Coordinates	4337325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H165 N3 Ni12 O64.5 P4
Calculated formula	C114 H165 N3 Ni12 O64.5 P4
SMILES	c1(ccc(C(C)(C)C)cc1)P23=[O]4[Ni]5678[O]9[Ni]%10%11%12([O]=C(O8)C(C)(C)C)[O]8[Ni]%13%14%15([O]%11C(=O)[O-])[O]=C(C(C)(C)C)O[Ni]%11%16%17%18[O]%13[Ni]%13%19([O]=C(O%15)C(C)(C)C)(OC(=[O]%18)C(C)(C)C)[O]%15=P%18(c%20ccc(C(C)(C)C)cc%20)[O]%11[Ni]%11%20%21([O]%16C(=O)[O-])[O]%17=P([O]%10%14)(c%10ccc(cc%10)C(C)(C)C)[O]6[Ni]64([O]7C(=O)[O-])([O]=C(C(C)(C)C)O%11)OC(C(C)(C)C)=[O][Ni]47([O]%206)([O]=C(O%21)C(C)(C)C)[O]%18[Ni]6%10([O]4C(=O)[O-])([O]37)[O]%17[Ni]347([O]=C(C(C)(C)C)O%10)[O](=P8(c6ccc(C(C)(C)C)cc6)[O]%19[Ni]%15%17([O]%13C(=O)[O-])([O]=C(C(C)(C)C)O6)OC(C(C)(C)C)=[O]4)[Ni]9([O]7(=O)[O-])([O]=C(O%12)C(C)(C)C)(OC(C(C)(C)C)=[O]5)[O]23.CC#N.O.O.N#CC.N#CC.O.O.O.O.O
Title of publication	High Nuclearity (Octa-, Dodeca-, and Pentadecanuclear) Metal (M = Co(II), Ni(II)) Phosphonate Cages: Synthesis, Structure, and Magnetic Behavior.
Authors of publication	Sheikh, Javeed Ahmad; Adhikary, Amit; Jena, Himanshu Sekhar; Biswas, Soumava; Konar, Sanjit
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	3
Pages of publication	1606 - 1613
a	19.7023 ± 0.0005 Å
b	19.7023 ± 0.0005 Å
c	52.319 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	17588.3 ± 0.9 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	165
Hermann-Mauguin space group symbol	P -3 c 1
Hall space group symbol	-P 3 2"c
Residual factor for all reflections	0.0869
Residual factor for significantly intense reflections	0.0823
Weighted residual factors for significantly intense reflections	0.2082
Weighted residual factors for all reflections included in the refinement	0.2117
Goodness-of-fit parameter for all reflections included in the refinement	1.213
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
264242 (current)	2021-04-16	cif/4 Fixing some Z values and formulae	4337325.cif
179476	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 4/33/73.	4337325.cif
106274	2014-03-15	cif/ Adding structures of 4337325 via cif-deposit CGI script.	4337325.cif