Crystallography Open Database

Information card for entry 4124760

Preview

Coordinates	4124760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H108 Cu2 N6 Na2 O11
Calculated formula	C67 H108 Cu2 N6 Na2 O11
Title of publication	Perturbing the Copper(III)-Hydroxide Unit through Ligand Structural Variation.
Authors of publication	Dhar, Debanjan; Yee, Gereon M.; Spaeth, Andrew D.; Boyce, David W.; Zhang, Hongtu; Dereli, Büsra; Cramer, Christopher J.; Tolman, William B.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	1
Pages of publication	356 - 368
a	28.2007 ± 0.0011 Å
b	10.4931 ± 0.0004 Å
c	24.5728 ± 0.0009 Å
α	90°
β	97.5196 ± 0.0012°
γ	90°
Cell volume	7208.9 ± 0.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
175787 (current)	2016-02-04	cif/ Updating files of 4124756, 4124757, 4124758, 4124759, 4124760, 4124761 Original log message: Adding full bibliography for 4124756--4124761.cif.	4124760.cif
171724	2015-12-24	cif/ Adding structures of 4124756, 4124757, 4124758, 4124759, 4124760, 4124761 via cif-deposit CGI script.	4124760.cif