Crystallography Open Database

Information card for entry 7712335

Preview

Coordinates	7712335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H56 Ca N4 O17 Ti
Calculated formula	C36 H25.308 Ca O11.654 Ti
Title of publication	A robust and porous titanium metal-organic framework for gas adsorption, CO<sub>2</sub> capture and conversion.
Authors of publication	Pan, Xuze; Si, Xuezhen; Zhang, Xiaoying; Yao, Qingxia; Li, Yunwu; Duan, Wenzeng; Qiu, Yi; Su, Jie; Huang, Xianqiang
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	12
Pages of publication	3896 - 3906
a	26.4097 ± 0.0002 Å
b	26.4097 ± 0.0002 Å
c	26.4097 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	18420 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	204
Hermann-Mauguin space group symbol	I m -3
Hall space group symbol	-I 2 2 3
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.2013
Weighted residual factors for all reflections included in the refinement	0.2218
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
283334 (current)	2023-05-05	cif/ Updating files of 7712335 Original log message: Adding full bibliography for 7712335.cif.	7712335.cif
281053	2023-02-21	cif/ Adding structures of 7712335 via cif-deposit CGI script.	7712335.cif