Crystallography Open Database

Information card for entry 4117310

Preview

Coordinates	4117310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H127 B3 F12 N12 Ni20 O64
Calculated formula	C72 H120 B3 F12 N12 Ni20 O63
SMILES	[B](F)(F)(F)[F-].C12C=CC3[O]4[Ni]5678[OH]9[Ni]%10%11%12%13[O]%14C%15C=CC%16[O]%17[Ni]%18%19%20%21[OH]%22[Ni]%23%24%25%26[O]1[Ni]14([NH](C)C)([OH]5%23)[O]=C4C=CC5[O]%23[Ni]%27%28%29%30[OH]%31[Ni]%32%33%34%35[O]%36C%37C=CC%38[O]%39[Ni]%40%41%42%43[OH]%44[Ni]%45%46%47%48[OH]%27[Ni]%27%49([NH](C)C)([O]%45C%45C=CC([O]%29%49)=[O][Ni]%29%31([NH](C)C)([O]=%37)[O]%35C%31C=CC([O]%30%29)=[O][Ni]%23([NH](C)C)([OH]%24%28)([O]4%25)[O]=C4C=CC([O]%21[Ni]%22([NH](C)C)([O]=2)([O]4%26)[O]=%16)=[O][Ni]2([NH](C)C)([OH]%19%33)([O]%34C4C=CC([O]%202)=[O][Ni]%14%17([NH](C)C)([OH]%10%18)[O]=C2C=CC([O]%42[Ni]%10([NH](C)C)([OH]%11%41)([O]2%12)[O]=C2C=CC([O]8[Ni]9([NH](C)C)([O]=%15)([O]2%13)[O]=3)=[O][Ni]2([O]%46C(C=CC([O]72)=[O]1)=[O]%27)([NH](C)C)([OH]6%47)[O]=C1C=CC([O]%43[Ni]%44([NH](C)C)([O]=%45)([O]1%48)[O]=%38)=[O]%10)=[O][Ni]%36%39([NH](C)C)([OH]%32%40)[O]=4)[O]=%31)[O]=5.O.[B](F)(F)(F)[F-].O.[B](F)(F)(F)[F-].[OH-]
Title of publication	Nanospheric [M20(OH)12(maleate)12(Me2NH)12]4+ Clusters (M = Co, Ni) with Oh Symmetry
Authors of publication	Liu-Cheng Gui; Xiu-Jian Wang; Qing-Ling Ni; Miao Wang; Fu-Pei Liang; Hua-Hong Zou
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	852 - 854
a	18.9569 ± 0.0002 Å
b	18.9569 ± 0.0002 Å
c	18.9569 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	6812.43 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	223
Hermann-Mauguin space group symbol	P m -3 n
Hall space group symbol	-P 4n 2 3
Residual factor for all reflections	0.1137
Residual factor for significantly intense reflections	0.0985
Weighted residual factors for significantly intense reflections	0.3163
Weighted residual factors for all reflections included in the refinement	0.3326
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178944 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73.	4117310.cif
74380	2013-02-26	cif/ Adding structures of 4117310 via cif-deposit CGI script.	4117310.cif