Crystallography Open Database

Information card for entry 7039562

Preview

Coordinates	7039562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H104 Co N6 O P3 Zr
Calculated formula	C67 H104 Co N6 O P3 Zr
SMILES	[Zr]123456([Co]7([P]1(N3c1c(C)cc(C)cc1C)(C(C)C)C(C)C)([P]2(N4c1c(C)cc(C)cc1C)(C(C)C)C(C)C)([N]6=[N]7=C(c1ccccc1)c1ccccc1)C#[N]C(C)(C)C)[P](N5c1c(C)cc(C)cc1C)(C(C)C)C(C)C.O(CC)CC
Title of publication	Multi-electron redox processes at a Zr(iv) center facilitated by an appended redox-active cobalt-containing metalloligand.
Authors of publication	Krogman, Jeremy P.; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	27
Pages of publication	11182 - 11190
a	11.2422 ± 0.0002 Å
b	15.6852 ± 0.0003 Å
c	38.683 ± 0.0009 Å
α	90°
β	90.0071 ± 0.0014°
γ	90°
Cell volume	6821.2 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0417
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for all reflections	0.0809
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1
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
185393 (current)	2016-08-07	cif/ Updating files of 7039558, 7039559, 7039560, 7039561, 7039562 Original log message: Adding full bibliography for 7039558--7039562.cif.	7039562.cif
183655	2016-06-17	cif/ Adding structures of 7039558, 7039559, 7039560, 7039561, 7039562 via cif-deposit CGI script.	7039562.cif