Crystallography Open Database

Information card for entry 1566241

Preview

Coordinates	1566241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C252 H222 Bi38 N6 O158 Ti14
Calculated formula	C234 H180 Bi38 O152 Ti14
SMILES	C1(=O)c2c(cccc2)O[Ti]23(O[Ti]4(OC(=O)c5c(cccc5)O4)(Oc4ccccc4C(=O)[O-])(OCC)[O]3CC)(Oc3ccccc3C(=O)O2)O1.c12C(=O)O[Ti]34(Oc5ccccc5C(=O)O3)(OC(=O)c3ccccc3O4)Oc2cccc1.[Bi]1234[O]56[Bi]7[O]8[Bi]9O[Bi]%10[O]%11[Bi]%12[O]%134[Bi]4%146[O]6%15[Bi]%16%175[O]51[Bi]1%18[O]%19[Bi]%20[O]%16[Bi]%16[O]%21[Bi]%15[O]%15[Bi]%21O[Bi]%21[O]%22[Bi]%23[O]%24%17[Bi]%17%255[O]52[Bi]2[O]%26[Bi]%27O[Bi]%28[O]([Bi]%29[O]%30%25[Bi]%256%24[O]64[Bi]%135%30[O]%27[Bi]4[O]5[Bi]([O]%28%29)O[Bi]([O]%13[Bi]%15O[Bi]([O]([Bi]([O]%10%12)O4)[Bi]65%13)[O]9%14)[O]%21%25)[Bi]4[O]%17[Bi]([O]%18[Bi](O%20)[O]%23[Bi]%22O4)O[Bi]4[O]1[Bi]([O]3[Bi]%11O[Bi]%26[O]24)O[Bi]%19[O]7[Bi]8O%16.C1(=O)c2c(cccc2)O[Ti]23(O[Ti]4(OC(=O)c5c(cccc5)O4)(Oc4ccccc4C(=O)[O-])(OCC)[O]3CC)(Oc3ccccc3C(=O)O2)O1.C1(=O)c2c(cccc2)O[Ti]23(O[Ti]4(OC(=O)c5c(cccc5)O4)(Oc4ccccc4C(=O)[O-])(OCC)[O]3CC)(Oc3ccccc3C(=O)O2)O1.C1(=O)c2c(cccc2)O[Ti]23(O[Ti]4(OC(=O)c5c(cccc5)O4)(Oc4ccccc4C(=O)[O-])(OCC)[O]3CC)(Oc3ccccc3C(=O)O2)O1.C1(=O)c2c(cccc2)O[Ti]23(O[Ti]4(OC(=O)c5c(cccc5)O4)(Oc4ccccc4C(=O)[O-])(OCC)[O]3CC)(Oc3ccccc3C(=O)O2)O1.C1(=O)c2c(cccc2)O[Ti]23(O[Ti]4(OC(=O)c5c(cccc5)O4)(Oc4ccccc4C(=O)[O-])(OCC)[O]3CC)(Oc3ccccc3C(=O)O2)O1.c12C(=O)O[Ti]34(OC(=O)c5ccccc5O3)(OC(=O)c3ccccc3O4)Oc2cccc1
Title of publication	Stepwise Assembly and Reversible Structure Transformation of Ligated Titanium Coated Bismuth-Oxo Cores: Shell Morphology Engineering for Enhanced Chemical Fixation of CO2
Authors of publication	Zhang, Lei; Ding, Qing-Rong; Yu, Yinghua; Cao, Changsheng; Zhang, Jian
Journal of publication	Chemical Science
Year of publication	2022
a	24.8265 ± 0.0005 Å
b	24.8265 ± 0.0005 Å
c	120.4773 ± 0.0015 Å
α	90°
β	90°
γ	120°
Cell volume	64308 ± 2 Å³
Cell temperature	99.97 ± 0.11 K
Ambient diffraction temperature	99.97 ± 0.11 K
Number of distinct elements	6
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0966
Residual factor for significantly intense reflections	0.0831
Weighted residual factors for significantly intense reflections	0.2302
Weighted residual factors for all reflections included in the refinement	0.2439
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272400 (current)	2022-02-02	cif/ Adding structures of 1566240, 1566241, 1566242, 1566243, 1566244, 1566245, 1566246 via cif-deposit CGI script.	1566241.cif