Crystallography Open Database

Information card for entry 4514294

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Coordinates	4514294.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	disodium tetracalcium pentacarbonate
Formula	C5 Ca4 Na2 O15
Calculated formula	C5 Ca3.9999 Na2.0001 O15
Title of publication	Noncentrosymmetric Na2Ca4(CO3)5 Carbonate of “M13M23XY3Z” Structural Type and Affinity between Borate and Carbonate Structures for Design of New Optical Materials
Authors of publication	Rashchenko, Sergey V.; Bakakin, Vladimir V.; Shatskiy, Anton F.; Gavryushkin, Pavel N.; Seryotkin, Yurii V.; Litasov, Konstantin D.
Journal of publication	Crystal Growth & Design
Year of publication	2017
Journal volume	17
Journal issue	11
Pages of publication	6079
a	10.37402 ± 0.00014 Å
b	10.37402 ± 0.00014 Å
c	6.25935 ± 0.00009 Å
α	90°
β	90°
γ	120°
Cell volume	583.383 ± 0.014 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	186
Hermann-Mauguin space group symbol	P 63 m c
Hall space group symbol	P 6c -2c
Residual factor for all reflections	0.0205
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0499
Weighted residual factors for all reflections included in the refinement	0.0505
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
203308 (current)	2017-11-18	cif/ Adding structures of 4514294 via cif-deposit CGI script.	4514294.cif