Crystallography Open Database

Information card for entry 7210865

Preview

Coordinates	7210865.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H436 Cl4 N96 O194 Rb4
Calculated formula	C144 H144 Cl4 N96 O50 Rb4
SMILES	C1(=O)N2CN3C(=O)N4C5C3N3CN6C2C2N1CN1C7C8N(CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14C%15C%13N(C(=O)N%15CN%13C(=O)N%15CN%16C(N(C4)C4C%16N(C(=O)N4CN5C3=O)CN3C%15C%13N(C3=O)C%14)=O)CN3C%12C%11N(C3=O)CN3C%10C9N(C3=O)CN8C1=O)C(=O)N7CN2C6=O.C1(=O)N2CN3C(=O)N4C5C3N3CN6C2C2N1CN1C7C8N(CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14C%15C%13N(C(=O)N%15CN%13C(=O)N%15CN%16C(N(C4)C4C%16N(C(=O)N4CN5C3=O)CN3C%15C%13N(C3=O)C%14)=O)CN3C%12C%11N(C3=O)CN3C%10C9N(C3=O)CN8C1=O)C(=O)N7CN2C6=O.C1(=O)N2CN3C(=O)N4C5C3N3CN6C2C2N1CN1C7C8N(CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14C%15C%13N(C(=O)N%15CN%13C(=O)N%15CN%16C(N(C4)C4C%16N(C(=O)N4CN5C3=O)CN3C%15C%13N(C3=O)C%14)=O)CN3C%12C%11N(C3=O)CN3C%10C9N(C3=O)CN8C1=O)C(=O)N7CN2C6=O.[Cl-].[Cl-].O.[Rb+].[Rb+].[Rb+].[Cl-].[Cl-].O.[Rb+]
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	21.879 ± 0.008 Å
b	21.879 ± 0.008 Å
c	52.67 ± 0.04 Å
α	90°
β	90°
γ	120°
Cell volume	21835 ± 2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1532
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for significantly intense reflections	0.244
Weighted residual factors for all reflections included in the refinement	0.264
Goodness-of-fit parameter for all reflections included in the refinement	0.915
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
211691 (current)	2018-10-29	cif/7: Fixing Z values and formulae	7210865.cif
180439	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.	7210865.cif
90137	2013-11-17	cif/ Adding structures of 7210862, 7210863, 7210864, 7210865, 7210866, 7210867 via cif-deposit CGI script.	7210865.cif