Crystallography Open Database

Information card for entry 1569073

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Coordinates	1569073.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H122 Cu2 Mo2 N14 O12 Si
Calculated formula	C114 H122 Cu2 Mo2 N14 O12 Si
Title of publication	Studies Relevant to the Functional Model of Mo-Cu CODH: In Situ Reactions of Cu(I)-L Complexes with Mo(VI) and Synthesis of Stable Structurally Characterized Heterotetranuclear Mo<sup>VI</sup><sub>2</sub>Cu<sup>I</sup><sub>2</sub> Complex.
Authors of publication	Kaluarachchige Don, Umesh I.; Almaat, Ahmad S.; Ward, Cassandra L.; Groysman, Stanislav
Journal of publication	Molecules (Basel, Switzerland)
Year of publication	2023
Journal volume	28
Journal issue	8
Pages of publication	3644
a	20.546 ± 0.005 Å
b	21.591 ± 0.007 Å
c	25.679 ± 0.007 Å
α	90°
β	109.253 ± 0.006°
γ	90°
Cell volume	10754 ± 5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0996
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.176
Weighted residual factors for all reflections included in the refinement	0.1977
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
283547 (current)	2023-05-06	cif/ Adding structures of 1569073 via cif-deposit CGI script.	1569073.cif