Crystallography Open Database

Information card for entry 1566245

Preview

Coordinates	1566245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C342 H236 Bi38 N4 O178 Ti16
Calculated formula	C342 H236 Bi38 N4 O178 Ti16
SMILES	C1(=O)O[Ti]23(Oc4ccccc4C(=O)O2)(OC(c2ccccc2O3)=[O][Bi]23[O]4[Bi]56[O]7[Bi]89%10[O]%11%12[Bi]%13%14%15[O]%16[Bi]%17%18[O]%13[Bi]%13%19[O]%20[Bi]%21%22[O]8[Bi]8%23%24[O]%25[Bi]%26%27%28[O]%29[Bi]%30[O]%28[Bi]%28[O]%31[Bi]%32[O]%33[Bi]%34%35%36[O]%37[Bi]%38%39[O]%40[Bi]%11([O]%17%38)[O]%11[Bi]%40[O]5[Bi]4[O]4[Bi]%37([O]%32%36)OC(c5ccccc5C(=O)O[Ti]5([O]=C%17c%32c(cccc%32)O[Ti]%32(OC(=O)c%36c(cccc%36)O%32)(O%17)(OC(=O)c%17ccccc%17C(O[Bi]%17%32[O]%36[Bi]%37%38%40[O]36[Bi]3%36[O]6[Bi]%36%41([O]%42[Bi]%43([O]%44[Bi]([O]8%26%37)([O]%32%43)[O]%30[Bi]%44[O]8[Bi]%26%25[O]([Bi]([O]=C%25c%30ccccc%30O[Ti]%30%32(Oc%37ccccc%37C(=O)O%30)(O%25)Oc%25ccccc%25C(=O)O%32)([O]%19%22)[O]%15%26[Bi]%16([O]%35[Bi]%29%33)[O]=C%15c%16ccccc%16C(=[O]%39)O[Ti]%16%19([O]=C(c%22ccccc%22O%19)O[Ti]%19(Oc%22c(C(=[O]%13)O%19)cccc%22)(Oc%13ccccc%13)(O%15)Oc%13ccccc%13)(Oc%13c(cccc%13)C(=O)O%16)[O]=C%13c%15c(cccc%15)O[Ti]%15%16([O]=C(c%19c(cccc%19)O%16)O[Ti]%16%19(OC(=O)c%22c(cccc%22)O%16)(OC(=O)c%16c(cccc%16)O%19)Oc%16ccccc%16)(Oc%16ccccc%16C(=O)O%15)O%13)[Bi]8[O]%24[Bi]%42([O]%41[Bi]8[O]%21[Bi]%20[O]9[Bi]%11[O]%10[Bi]6[O]%368)OC(=O)c6ccccc6C(=O)O[Ti]6([O]=C8c9c(cccc9)O[Ti]9(OC(=O)c%10ccccc%10C(=O)O%18)(OC(=O)c%10c(cccc%10)O9)(O8)Oc8ccccc8)(Oc8c(cccc8)C(=O)O6)[O]=C6c8c(cccc8)O[Ti]89(OC(=O)c%10ccccc%10O9)(OC(=O)c9c(cccc9)O8)O6)[O]=C6c8c(cccc8)C(=[O]3)O[Ti]3(Oc8c(C(=[O][Bi]9([O]2[Bi]%31([O]%27[Bi]7%124[O]%14%34)[O]%289)[O]%17%38)O3)cccc8)(Oc2ccccc2)(Oc2ccccc2)[O]=C2c3ccccc3O[Ti]3(O2)(Oc2c(cccc2)C(=O)O3)([O]=C2c3c(cccc3)O[Ti]34([O]=C(c7c(cccc7)O4)O[Ti]47(OC(=O)c8c(cccc8)O4)(OC(=O)c4c(cccc4)O7)Oc4ccccc4)(Oc4ccccc4C(=O)O3)O2)O6)[O]%23%40)=O)Oc2ccccc2)(Oc2c(cccc2)C(=O)O5)[O]=C2c3c(cccc3)O[Ti]34(OC(=O)c5ccccc5O4)(OC(=O)c4c(cccc4)O3)O2)=O)Oc2ccccc12.CC#N.C(#N)C.CC#N.C(#N)C
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	25.2403 ± 0.0001 Å
b	43.6932 ± 0.0002 Å
c	49.0721 ± 0.0003 Å
α	90°
β	96.672 ± 0.001°
γ	90°
Cell volume	53751.6 ± 0.5 Å³
Cell temperature	100 ± 0.14 K
Ambient diffraction temperature	100 ± 0.14 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0896
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.172
Weighted residual factors for all reflections included in the refinement	0.1947
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	1566245.cif