Crystallography Open Database

Information card for entry 4506452

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Coordinates	4506452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Ca2 N2 O11
Calculated formula	C14 H12 Ca2 N2 O11
Title of publication	Synthesis and Characterization of Two- and Three-Dimensional Calcium Coordination Polymers Built with Benzene-1,3,5-tricarboxylate and/or Pyrazine-2-carboxylate
Authors of publication	Vakiti, Raj Kishore; Garabato, Brady D.; Schieber, Natalie P.; Rucks, Melinda J.; Cao, Yan; Webb, Cathleen; Maddox, Jeremy B.; Celestian, Aaron; Pan, Wei-Ping; Yan, Bangbo
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	8
Pages of publication	3937
a	8.9512 ± 0.0002 Å
b	12.9606 ± 0.0004 Å
c	14.406 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1671.28 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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
179600 (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 4/50/64.	4506452.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506452.cif
66176	2012-09-09	cif/ Adding structures of 4506452 via cif-deposit CGI script.	4506452.cif