Crystallography Open Database

Information card for entry 1566243

Preview

Coordinates	1566243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C240 H202 Bi38 N10 O145 Ti6
Calculated formula	C240 H202 Bi38 N10 O145 Ti6
SMILES	[Bi]1234[O]5[Bi]6[O]7[Bi]8([O]9[Bi]%10[O]%11[Bi]%12%13%14%15[O]%16%17[Bi]%18%19%20%21([Bi]%22%23[O]%18[Bi]%18[O]%24[Bi]([O]1[Bi]5O%23)[O]3[Bi]1[O]2[Bi]2[O]3[Bi]5O[Bi]%23[O]8[Bi]8%25[O]%26%13[Bi]%13%17([O]%17%27[Bi]%283[O]2[Bi]2[O]3[Bi]%29[O]1[Bi]1%30%17([O]%17%31[Bi]%32%26%27([O]%26%12[Bi]%12%27%33[O]%34[Bi]%35[O]%36[Bi]([O]%29[Bi]3%17%36)([O]3[Bi]%17%24[O]%201[Bi]1%31%26[O]%15%21[Bi]%15%20[O]([Bi]([O]%10[Bi]79%16)[O]%22%15)[Bi]([O]%27[Bi]%11[O]%33[Bi]7[O]8[Bi]([O]%23%25)[O]%32[Bi]([O]%282)O[Bi]%34[O]%127)[O]%20[Bi](O[Bi]3[O]%18%17)[O]%351)OC(=O)c1ccccc1O)[O]%30)[O]4%19%13)[O]65)[O]%14)OC(=O)c1ccccc1O.[Ti]123(OC(=O)c4c(O1)cccc4)(OC(=O)c1c([OH]2)cccc1)OC(=O)c1c(O3)cccc1.[Ti]123(OC(=O)c4ccccc4O3)(OC(=O)c3c(O2)cccc3)Oc2c(C(=O)O1)cccc2.[Ti]123(OC(=O)c4ccccc4O2)(OC(=O)c2c(O1)cccc2)Oc1c(C(=O)O3)cccc1.[O-]C(=O)c1ccccc1[O-].O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=C([O-])c1ccccc1O.[O-]C(=O)c1c(cccc1)O.[O-]C(=O)c1ccccc1O.c1(c(O)cccc1)C(=O)[O-].[Ti]123(OC(=O)c4c(O1)cccc4)(OC(=O)c1c([OH]2)cccc1)OC(=O)c1c(O3)cccc1.[Ti]123(OC(=O)c4ccccc4O3)(OC(=O)c3c(O2)cccc3)Oc2c(C(=O)O1)cccc2.[Ti]123(OC(=O)c4ccccc4O2)(OC(=O)c2c(O1)cccc2)Oc1c(C(=O)O3)cccc1.O=C([O-])c1ccccc1[O-].O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.[O-]C(=O)c1ccccc1O.O=C(c1c(cccc1)O)[O-].O=C([O-])c1ccccc1O.c1(c(O)cccc1)C(=O)[O-]
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	31.6643 ± 0.0003 Å
b	33.3838 ± 0.0003 Å
c	35.4595 ± 0.0003 Å
α	90°
β	91.569 ± 0.001°
γ	90°
Cell volume	37469.3 ± 0.6 Å³
Cell temperature	104.2 ± 0.3 K
Ambient diffraction temperature	104.2 ± 0.3 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0946
Residual factor for significantly intense reflections	0.0866
Weighted residual factors for significantly intense reflections	0.2288
Weighted residual factors for all reflections included in the refinement	0.2414
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1566243.cif