Crystallography Open Database

Information card for entry 7210866

Preview

Coordinates	7210866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H380 Cl24 In6 N96 Na2 O164
Calculated formula	C144 H144 Cl24 In6 N96 Na2 O66
SMILES	C1(=O)N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12C%13C%11N(C(=O)N%13CN%11C(=O)N%13CN%14C(=O)N(C5)C5C%14N(C(=O)N5CN6C1=O)CN1C%13C%11N(C1=O)C%12)CN1C%10C9N(C1=O)CN1C8C7N(C1=O)CN1C4C3N(C2)C1=O.Cl[In]([OH2])(Cl)(Cl)(Cl)[OH2].[Na+].O.C1(=O)N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12C%13C%11N(C(=O)N%13CN%11C(=O)N%13CN%14C(=O)N(C5)C5C%14N(C(=O)N5CN6C1=O)CN1C%13C%11N(C1=O)C%12)CN1C%10C9N(C1=O)CN1C8C7N(C1=O)CN1C4C3N(C1=O)C2.C1(=O)N2C3C4N1CN1C(=O)N5C6C1N1CN4C(=O)N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12C%13C%11N(C(=O)N%13CN%11C(=O)N%13CN%14C(=O)N(C5)C5C%14N(C(=O)N5CN6C1=O)CN1C%13C%11N(C1=O)C%12)CN1C%10C9N(C1=O)CN1C8C7N(C1=O)CN1C4C3N(C1=O)C2.Cl[In](Cl)(Cl)(Cl)([OH2])[OH2].Cl[In](Cl)(Cl)(Cl)([OH2])[OH2].Cl[In](Cl)(Cl)(Cl)([OH2])[OH2].Cl[In](Cl)(Cl)(Cl)([OH2])[OH2].Cl[In](Cl)(Cl)(Cl)([OH2])[OH2].[Na+].O.O.O.O.O
Title of publication	The synthesis of networks based on the coordination of cucurbit[8]urils and alkali or alkaline earth ions in the presence of the polychloride transition-metal anions
Authors of publication	Ji, Ning-Ning; Cheng, Xiao-Jie; Liang, Li-Li; Xiao, Xin; Zhang, Yun-Qian; Xue, Sai-Feng; Tao, Zhu; Zhu, Qian-Jiang
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	38
Pages of publication	7709
a	22.174 ± 0.003 Å
b	22.174 ± 0.003 Å
c	18.102 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	7708 ± 3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0983
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1701
Weighted residual factors for all reflections included in the refinement	0.1829
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
180439 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/08.	7210866.cif
90137	2013-11-17	cif/ Adding structures of 7210862, 7210863, 7210864, 7210865, 7210866, 7210867 via cif-deposit CGI script.	7210866.cif