Crystallography Open Database

Information card for entry 4120671

4120670 << 4120671 >> 4120672

Preview

Coordinates	4120671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C156 H188 F24 Ir8 N20 Ni4 O58 S8
Calculated formula	C156 H160 F24 Ir8 N20 Ni4 O58 S8
SMILES	c12ccc(cc2)[N]2=C3O[Ni]456(OC3=[O][Ir]37892([c]2([c]7([c]9([c]8([c]32C)C)C)C)C)[n]2cc[n](cc2)[Ir]23789([N]%10=C%11O[Ni]%12([n]%13cc[n]4cc%13)([O]=C4C(=[N]%13c%14ccc(cc%14)[N]%14=C%15O[Ni]%16%17%18(OC%15=[O][Ir]%15%19%20%21%14([n]%14cc[n](cc%14)[Ir]%14%22%23%24%25([N](=C%26O[Ni]%27([n]%28cc[n]%16cc%28)([O]=C%16C(=[N]1[Ir]1%28%29%30([n]%31cc[n](cc%31)[Ir]%31%32%33%34%35([N](c%36ccc%10cc%36)=C(C(=[O]%35)O%17)O%18)[c]%10([c]%31([c]%32([c]%33([c]%34%10C)C)C)C)C)(O%16)[c]%10([c]1([c]%28([c]%29([c]%30%10C)C)C)C)C)O%27)(OC%26=[O]%14)[OH]C)c1ccc([N]%10=C(C(=[O][Ir]%14%16%17%18%10([n]%10cc[n](cc%10)[Ir]%10%26%27%28%13(O4)[c]4([c]%10([c]%26([c]%27([c]%284C)C)C)C)C)[c]4([c]%14([c]%16([c]%17([c]%184C)C)C)C)C)O5)O6)cc1)[c]1([c]%22([c]%23([c]%24([c]%251C)C)C)C)C)[c]1([c]%21([c]%20([c]%19([c]%151C)C)C)C)C)[OH2])O%12)(OC%11=[O]2)[OH]C)[c]1([c]3([c]7([c]8([c]91C)C)C)C)C)[OH2].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].S(=O)(=O)(C(F)(F)F)[O-].CO.O.O.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].S(=O)(=O)(C(F)(F)F)[O-].CO.O.O
Title of publication	Stepwise Construction of Discrete Heterometallic Coordination Cages Based on Self-Sorting Strategy.
Authors of publication	Li, Hao; Han, Ying-Feng; Lin, Yue-Jian; Guo, Zi-Wei; Jin, Guo-Xin
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	8
Pages of publication	2982
a	18.2183 ± 0.0008 Å
b	21.039 ± 0.0009 Å
c	27.5149 ± 0.0011 Å
α	90°
β	92.989 ± 0.003°
γ	90°
Cell volume	10532 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1365
Residual factor for significantly intense reflections	0.0925
Weighted residual factors for significantly intense reflections	0.2356
Weighted residual factors for all reflections included in the refinement	0.2676
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
178983 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06.	4120671.cif
106659	2014-03-15	cif/ Adding structures of 4120668, 4120669, 4120670, 4120671, 4120672 via cif-deposit CGI script.	4120671.cif