Crystallography Open Database

Information card for entry 1566244

Preview

Coordinates	1566244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C306 H304 Bi38 N4 O186 Ti20
Calculated formula	C306 H304 Bi38 N4 O186 Ti20
SMILES	[Bi]123[O]4[Bi]5([O]=C6O[Ti]78(Oc9ccccc9C(=O)O7)(Oc7ccccc67)OC(=O)c6c(O8)cccc6)[O]6[Bi]78[O]([Bi]9%10([O]%11[Bi]%12%13%14([O]%15[Bi]%16%17[O]%18[Bi]%19[O]%20[Bi]%21%22(O[Ti]%23%24%25%26[O]%27[Ti]%28([O]%23CC(CO%26)(C[O]%25CC(C%27)(CO%24)CC)CC)(Oc%23ccccc%23C(=[O]%21)O%28)(OC)OC)[O]%21[Bi]%23%24[O]%25[Bi]%26%27[O]%28[Bi]%29[O]%26[Bi]%26%30[O]%27[Bi]%27([O]=C%31O[Ti]%32%33(Oc%34ccccc%34C(=O)O%32)(Oc%32ccccc%31%32)OC(=O)c%31c(O%33)cccc%31)[O]%31[Bi]%20([O]%20%24[Bi]%24%32%15[O]%15[Bi]%33%34[O]%35[Bi]%36%37%38[O]%39[Bi]([O]%40[Bi]6([O]%14[Bi]6%14[O]1%12[Bi]1%12%41[O]%42[Bi]%43([O]([Bi]%44%45([O]([Bi]%28([O]%43%45)[O]=C%28O[Ti]%43%45(Oc%46c(C(=O)O%43)cccc%46)(OC(=O)c%43c(O%45)cccc%43)Oc%43ccccc%28%43)[Bi]%21[O]%44[Bi]%18[O]9%16)[O]%13%231)[Bi]4%11)[O]([Bi]%42([O]%29%12)[O]1[Bi]49[O]%41[Bi]%11%25%20([O]([Bi]([O]%26[Ti]%12%13%16%18[O]%20[Ti]%21([O]%16CC(C[O]%18CC(CC)(CO%12)C%20)(CO%13)CC)(Oc%12c(C(=O)O%21)cccc%12)(OC)OC)([O]9[Bi]9[O]%36[Bi]%39[O]6[Bi]6([O]25)([O]3[Bi]1[O]49)O[Ti]1234[O]5[Ti]9([O]1CC(CO4)(C[O]3CC(C5)(CO2)CC)CC)(Oc1ccccc1C(=[O]6)O9)(OC)OC)([O]%30%11)[O]=C1O[Ti]23(Oc4c(C(=O)O2)cccc4)(Oc2ccccc12)Oc1c(C(=O)O3)cccc1)[Bi]%31%35)[O]%24%38%14)[Ti]1234OCC5(C[O]1[Ti]1([O]3CC(CO2)(CC)C[O]4C5)(OC)(OC)OC(=O)c2ccccc2O1)CC)[O]8[Bi]%40[O]%32[Bi]%15([O]%17%19)[O]%34[Ti]1234OCC5(C[O]1[Ti]1([O]3CC(CO2)(CC)C[O]4C5)(OC)(OC)OC(=O)c2ccccc2O1)CC)([O]%33%37)[O]=C1O[Ti]23(Oc4c(C(=O)O2)cccc4)(OC(=O)c2c(O3)cccc2)Oc2ccccc12)[O]%22%27)[O]7%10)[O]=C1O[Ti]23(Oc4c(C(=O)O2)cccc4)(Oc2ccccc12)Oc1c(C(=O)O3)cccc1)[Ti]1234[O]5[Ti]6([O]3CC(C[O]4CC(CC)(CO1)C5)(CO2)CC)(Oc1c(C(=O)O6)cccc1)(OC)OC.[Ti]123(Oc4c(C(=O)O3)cccc4)(OC(=O)c3ccccc3O2)OC(=O)c2c(O1)cccc2.O=CN(C)C.N(C=O)(C)C.[Ti]123(Oc4c(C(=O)O3)cccc4)(OC(=O)c3ccccc3O2)OC(=O)c2c(O1)cccc2.O=CN(C)C.N(C=O)(C)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	23.1533 ± 0.0005 Å
b	23.548 ± 0.0005 Å
c	23.6018 ± 0.0005 Å
α	117.688 ± 0.002°
β	115.545 ± 0.002°
γ	92.2502 ± 0.0017°
Cell volume	9807.3 ± 0.5 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0936
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1615
Weighted residual factors for all reflections included in the refinement	0.1971
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	1566244.cif