Crystallography Open Database

Information card for entry 4507161

Preview

Coordinates	4507161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H56 N14 Ni2 O11
Calculated formula	C50 H56 N14 Ni2 O11
SMILES	[Ni]1234(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]4cccc3)c3[n]2cccc3)C)([n]2c5cccc2)([n]2c(c6c1)cccc2)N=N#N)C)N=N#N.O.O.O.O.O.O.O
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	8.0276 ± 0.0007 Å
b	10.9031 ± 0.0008 Å
c	16.9025 ± 0.0013 Å
α	71.996 ± 0.007°
β	82.528 ± 0.006°
γ	87.128 ± 0.006°
Cell volume	1394.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1823
Weighted residual factors for all reflections included in the refinement	0.1943
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4507161.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507161.cif
73834	2013-02-21	cif/ Adding structures of 4507161 via cif-deposit CGI script.	4507161.cif