Crystallography Open Database

Information card for entry 7708117

Preview

Coordinates	7708117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H40 Co N10 O8 S2
Calculated formula	C70 H40 Co N10 O8 S2
Title of publication	Reversible single-crystal to single-crystal phase transformation between a new Werner clathrate and its apohost.
Authors of publication	Matos, Catiúcia R M O; Sanii, Rana; Wang, Shi-Qiang; Ronconi, Célia M; Zaworotko, Michael J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	37
Pages of publication	12923 - 12930
a	7.7256 ± 0.001 Å
b	23.64 ± 0.003 Å
c	15.7191 ± 0.0019 Å
α	90°
β	99.87 ± 0.004°
γ	90°
Cell volume	2828.3 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.01 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
269708 (current)	2021-10-06	cif/ Updating files of 7708105, 7708106, 7708107, 7708108, 7708109, 7708110, 7708111, 7708112, 7708113, 7708114, 7708115, 7708116, 7708117 Original log message: Adding full bibliography for 7708105--7708117.cif.	7708117.cif
268176	2021-08-24	cif/ Adding structures of 7708105, 7708106, 7708107, 7708108, 7708109, 7708110, 7708111, 7708112, 7708113, 7708114, 7708115, 7708116, 7708117 via cif-deposit CGI script.	7708117.cif