Crystallography Open Database

Information card for entry 7134945

Preview

Coordinates	7134945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H45 Cu F6 N7 Ni O9 S2
Calculated formula	C42 H45 Cu F6 N7 Ni O9 S2
Title of publication	Synthesis and electronic structure elucidation of bioinspired heterobimetallic nickel complexes.
Authors of publication	Patterson, Claire R.; Oyala, Paul H.; Buss, Joshua A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	66
Pages of publication	12345 - 12348
a	13.3133 ± 0.0001 Å
b	21.6731 ± 0.0001 Å
c	16.4955 ± 0.0001 Å
α	90°
β	96.1 ± 0.001°
γ	90°
Cell volume	4732.67 ± 0.05 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	8
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	0.0421
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
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
302002 (current)	2025-09-04	cif/ Adding structures of 7134943, 7134944, 7134945, 7134946 via cif-deposit CGI script.	7134945.cif