Crystallography Open Database

Information card for entry 7127493

Preview

Coordinates	7127493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H48 Cl2 Fe3 N6 Ni2 O22
Calculated formula	C57 H48 Cl2 Fe3 N6 Ni2 O22
Title of publication	Pentanuclear clusters resembling the cubane-dangler connectivity in the native oxygen-evolving center of photosystem II.
Authors of publication	Yang, Chao; Wang, Shenyu; Sai, Fusheng; Liu, Dingqi; Sun, Fuxing; Gu, Yu; Wu, Gang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	1
Pages of publication	113 - 116
a	14.1061 ± 0.001 Å
b	14.4531 ± 0.0009 Å
c	17.9914 ± 0.0012 Å
α	79.977 ± 0.002°
β	68.32 ± 0.002°
γ	72.495 ± 0.002°
Cell volume	3242.5 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1184
Residual factor for significantly intense reflections	0.0969
Weighted residual factors for significantly intense reflections	0.2467
Weighted residual factors for all reflections included in the refinement	0.2709
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
261526 (current)	2021-02-05	cif/ Updating files of 7127491, 7127492, 7127493 Original log message: Adding full bibliography for 7127491--7127493.cif.	7127493.cif
259660	2020-12-09	cif/ Adding structures of 7127491, 7127492, 7127493 via cif-deposit CGI script.	7127493.cif