Crystallography Open Database

Information card for entry 4500463

Preview

Coordinates	4500463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Ca2 N2 O11
Calculated formula	C14 H12 Ca2 N2 O11
Title of publication	From Pincers to Steps: Synthesis, Structure, Characterization, and Transformation of a New Helical Calcium−Organic Framework, Ca[NC5H3(CO2)2](H2O)1.5
Authors of publication	Kim, Min Kyung; Bae, Kyung-Lyul; Ok, Kang Min
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	4
Pages of publication	930
a	13.658 ± 0.003 Å
b	9.837 ± 0.002 Å
c	13.586 ± 0.003 Å
α	90°
β	92.64 ± 0.03°
γ	90°
Cell volume	1823.4 ± 0.7 Å³
Cell temperature	200 ± 0.2 K
Ambient diffraction temperature	200 ± 0.2 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	0.1128
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
179535 (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 4/50/04.	4500463.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500463.cif
34502	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500463, 4500464 via cif-deposit CGI script.	4500463.cif