Crystallography Open Database

Information card for entry 8102722

Preview

Coordinates	8102722.cif

Structure parameters

Chemical name	Poly[diaquabis(μ-4-carboxy-2-ethyl-1H-imidazole -5-carboxylato-k^3^N^3^,O^4^:O^5^)calcium(II)], [Ca(C~7~H~7~N~2~O~4~)~2~(H~2~O)~2~]~n~
Formula	C14 H18 Ca N4 O10
Calculated formula	C14 H18 Ca N4 O10
Title of publication	Crystal structure of diaquabis(m-4-carboxy-2-ethyl-1H-imidazole-5-carboxylato-k3N3,O4:O5)calcium(II), Ca(H2O)2(C7H7N2O4)2
Authors of publication	Da-Min Tian; Yin-Feng Li; Cheng-Jun Hao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	2
Pages of publication	403
a	12.2479 ± 0.0013 Å
b	13.3451 ± 0.0015 Å
c	11.315 ± 0.001 Å
α	90°
β	99.191 ± 0.001°
γ	90°
Cell volume	1825.7 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102722.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102722.cif
13461	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102722 via cif-deposit CGI script.	8102722.cif