Crystallography Open Database

Information card for entry 7710753

Preview

Coordinates	7710753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H28 Ca N2 O4 S2
Calculated formula	C18 H28 Ca N2 O4 S2
Title of publication	Synthesis, Characterisation and Reactivity of Group 2 Complexes with a Thiopyridyl Scorpionate Ligand
Authors of publication	Stevens, Matthew Philip; Spray, Emily; Vitorica-Yrzebal, Inigo; Singh, Kuldip; Timmermann, Vanessa M.; Sotorrios, Lia; Macgregor, Stuart Alan; Ortu, Fabrizio
Journal of publication	Dalton Transactions
Year of publication	2022
a	32.09 ± 0.002 Å
b	14.1367 ± 0.0011 Å
c	10.1458 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4602.6 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.1401
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
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
276839 (current)	2022-07-23	cif/ Adding structures of 7710749, 7710750, 7710751, 7710752, 7710753, 7710754, 7710755, 7710756 via cif-deposit CGI script.	7710753.cif