Crystallography Open Database

Information card for entry 4509872

Preview

Coordinates	4509872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H72 Ca Cl2 N20 O12
Calculated formula	C48 H72 Ca Cl2 N20 O12
SMILES	c1(ccncc1)NC(=O)NCCN(CCNC(=O)Nc1ccncc1)CCNC(=O)Nc1ccncc1.[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Cl-].C(CNC(=O)Nc1ccncc1)N(CCNC(=O)Nc1ccncc1)CCNC(=O)Nc1ccncc1.[Cl-]
Title of publication	Chloride Encapsulation by a Tripodal Tris(4-pyridylurea) Ligand and Effects of Countercations on the Secondary Coordination Sphere
Authors of publication	Zhang, Rui; Zhao, Yanxia; Wang, Jiamin; Ji, Liguo; Yang, Xiao-Juan; Wu, Biao
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	544
a	13.241 ± 0.002 Å
b	13.241 ± 0.002 Å
c	31.07 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	4717.5 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.047
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
179634 (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 4/50/98.	4509872.cif
104100	2014-03-10	cif/ Adding structures of 4509869, 4509870, 4509871, 4509872, 4509873, 4509874, 4509875, 4509876, 4509877, 4509878 via cif-deposit CGI script.	4509872.cif