Crystallography Open Database

Information card for entry 4507160

Preview

Coordinates	4507160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H82 N14 Ni2 O24
Calculated formula	C50 H82 N14 Ni2 O24
SMILES	[Ni]1234([OH2])OC(=O)[C@@H]([NH]1Cc1ccc(cc1)c1cc5[n]6[Ni]7(OC(=O)[C@@H]([NH]7Cc7ccc(cc7)c7cc([n]3c(c7)c3[n]2cccc3)c2[n]4cccc2)C)([n]2c5cccc2)([n]2c(c6c1)cccc2)N=N#N)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.N#N=[N-]
Title of publication	Chiral Metallocycles Templated Novel Chiral Water Frameworks
Authors of publication	Wu, Benlai; Wang, Song; Wang, Ruiying; Xu, Jinxia; Yuan, Daqiang; Hou, Hongwei
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	2
Pages of publication	518
a	32.703 ± 0.011 Å
b	14.7164 ± 0.0012 Å
c	13.4949 ± 0.0013 Å
α	90°
β	91.808 ± 0.018°
γ	90°
Cell volume	6491 ± 2 Å³
Cell temperature	288 ± 2 K
Ambient diffraction temperature	288 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
179607 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71.	4507160.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507160.cif
73833	2013-02-21	cif/ Adding structures of 4507160 via cif-deposit CGI script.	4507160.cif