Crystallography Open Database

Information card for entry 7034339

Preview

Coordinates	7034339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C118 H212 Ca5 K4 N20 O10 Si12
Calculated formula	C118 H212 Ca5 K4 N20 O10 Si12
SMILES	c1(ccccc1)N=C([O-])N=C1N(C=CN1C(C)(C)C)C(C)(C)C.C[Si](C)([O-])O[Si](C)(C)[O-].[Ca+2].[O-][Si](C)(O[Si](C)(C)[O-])C.[K+].[K+].[N-]([Si](C)(C)C)[Si](C)(C)C.N(=C1N(C=CN1C(C)(C)C)C(C)(C)C)C([O-])=Nc2ccccc2.[Ca+2].[Ca+2].[N-]([Si](C)(C)C)[Si](C)(C)C.[O-]C(N=C1N(C=CN1C(C)(C)C)C(C)(C)C)=Nc1ccccc1.c1ccccc1C.[K+].[K+].[N-]([Si](C)(C)C)[Si](C)(C)C.N1(C(C)(C)C)C(N(C=C1)C(C)(C)C)=NC([O-])=Nc2ccccc2.[Ca+2].[Ca+2].[N-]([Si](C)(C)C)[Si](C)(C)C.c1ccccc1C
Title of publication	Imidazol-2-ylidene-N'-phenylureate ligands in alkali and alkaline earth metal coordination spheres - heterocubane core to polymeric structural motif formation.
Authors of publication	Naktode, Kishor; Bhattacharjee, Jayeeta; Nayek, Hari Pada; Panda, Tarun K.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	16
Pages of publication	7458 - 7469
a	13.5505 ± 0.0008 Å
b	14.8203 ± 0.001 Å
c	20.0745 ± 0.0014 Å
α	95.918 ± 0.006°
β	96.395 ± 0.005°
γ	101.199 ± 0.005°
Cell volume	3897.7 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0965
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1649
Weighted residual factors for all reflections included in the refinement	0.1758
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180049 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/43.	7034339.cif
138643	2015-06-07	cif/ Updating files of 7034333, 7034334, 7034335, 7034336, 7034337, 7034338, 7034339 Original log message: Adding full bibliography for 7034333--7034339.cif.	7034339.cif
133751	2015-03-10	cif/ Adding structures of 7034333, 7034334, 7034335, 7034336, 7034337, 7034338, 7034339 via cif-deposit CGI script.	7034339.cif