Crystallography Open Database

Information card for entry 7708113

Preview

Coordinates	7708113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H50 Co N12 O12 S2
Calculated formula	C82 H50 Co N12 O12 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	10.2691 ± 0.0001 Å
b	24.9873 ± 0.0003 Å
c	13.5439 ± 0.0002 Å
α	90°
β	99.633 ± 0.001°
γ	90°
Cell volume	3426.32 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.02 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	0.0487
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7708113.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.	7708113.cif