Crystallography Open Database

Information card for entry 1529077

Preview

Coordinates	1529077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C113.3 H88.95 Cl2 Cu2 F24 N15.65 O14 S2
Calculated formula	C113.3 H88.95 Cl2 Cu2 F24 N15.65 O14 S2
Title of publication	Redox-configurable ambidextrous catalysis: structural and mechanistic insight
Authors of publication	Mortezaei, Shahab; Catarineu, Noelle R.; Duan, Xueyou; Hu, Chunhua; Canary, James W.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	5904
a	29.93 ± 0.006 Å
b	29.93 ± 0.006 Å
c	28.878 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	22403 ± 8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0974
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.2086
Weighted residual factors for all reflections included in the refinement	0.2228
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1529077.cif
170932	2015-12-09	cif/ Updating files of 1529077 Original log message: Adding full bibliography for 1529077.cif.	1529077.cif
152059	2015-07-15	cif/ Adding structures of 1529077 via cif-deposit CGI script.	1529077.cif