Crystallography Open Database

Information card for entry 4509896

Preview

Coordinates	4509896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16.5 H16 F0.5 N0.5 Ni0.5 O3 S5
Calculated formula	C16.5 H16 F0.5 N0.5 Ni0.5 O3 S5
Title of publication	Design of Crystalline Spaces for Molecular Rotations in Crystals
Authors of publication	Liu, Zun-qi; Kubo, Kazuya; Noro, Shin-ichiro; Akutagawa, Tomoyuki; Nakamura, Takayoshi
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	537
a	29.4415 ± 0.0011 Å
b	9.109 ± 0.0003 Å
c	20.1583 ± 0.0009 Å
α	90°
β	132.211 ± 0.0009°
γ	90°
Cell volume	4004.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0808
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1635
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4509896.cif
104114	2014-03-10	cif/ Adding structures of 4509896 via cif-deposit CGI script.	4509896.cif