Crystallography Open Database

Information card for entry 7708112

Preview

Coordinates	7708112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H50 Cl4 Co N10 O8 S2
Calculated formula	C82 H50 Cl4 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	15.6955 ± 0.0007 Å
b	24.9967 ± 0.0011 Å
c	10.1659 ± 0.0004 Å
α	90°
β	120.538 ± 0.001°
γ	90°
Cell volume	3435.2 ± 0.3 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	101.96 K
Number of distinct elements	7
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7708112.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.	7708112.cif