Crystallography Open Database

Information card for entry 7042200

Preview

Coordinates	7042200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H52.5 B4 F16 N21 Ni2 O0.75 S4
Calculated formula	C49.6 H50.4 B4 F16 N20.8 Ni2 O0.7 S4
Title of publication	A thiourea-functionalized metal-organic macrocycle for the catalysis of Michael additions and prominent size-selective effect.
Authors of publication	Yang, Lu; Zhao, Liang; Zhou, Zhen; He, Cheng; Sun, Hui; Duan, Chunying
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	12
Pages of publication	4086 - 4092
a	48.447 ± 0.009 Å
b	51.45 ± 0.012 Å
c	22.862 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	56986 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.1994
Residual factor for significantly intense reflections	0.0952
Weighted residual factors for significantly intense reflections	0.2152
Weighted residual factors for all reflections included in the refinement	0.255
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
195129 (current)	2017-04-05	cif/ Updating files of 7042200, 7042201 Original log message: Adding full bibliography for 7042200--7042201.cif.	7042200.cif
192472	2017-02-23	cif/ Adding structures of 7042200, 7042201 via cif-deposit CGI script.	7042200.cif