Crystallography Open Database

Information card for entry 1566246

Preview

Coordinates	1566246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C290 H210 Bi38 N6 O159 Ti16
Calculated formula	C290 H210 Bi38 N6 O159 Ti16
SMILES	[Bi]12345[O]67[Bi]89%10%11[O]%12%13[Bi]%14%15%16%17[O]%18[Bi]%19%20%21%22[O]%23[Ti]%24%25(Oc%26c(C(O%24)=[O][Ti]%24%27([O]%14CCN%27CC[O]%15%19%24)([O]=C%14O[Ti]%15%19(Oc%24c(C(O%15)=[O][Bi]%15%27%28[O]%29[Bi]%30%316[O]6[Bi]%32%33%34%35%36[O]%37[Bi]%38%39%40%41%42[O]%43%44[Bi]%45%46%47%48%49[O]%50[Bi]%51%52%53[O]%54[Bi]%55%56%57[O]%58[Bi]%59%60%61%62%63[O]%64[Bi]%65%66%67%68%69[O]%70%71[Bi]%72%73%74[O]%75%66[Ti]%66%76%77([O]=C%78O[Ti]%79%80%81(Oc%82ccccc%82C([O]%62%81)=[O][Bi]%62%81%54%58[O]%54%58[Bi]%82%83%84%85%86[O]%87%88[Bi]%54([O]=C%23c%23c(O%25)cccc%23)([O]%21[Bi]%21%23%88([O]2%20)[O]2%86[Bi]%20%25%54%86%88%43[O]%47%84[Bi]%43%47%84%89%90[O]%91%92[Bi]%93%94%95%96[O]%97[Bi]%98%99([O]%56%59[Bi]%56%59%71%92([O]%82([Bi]%18%64%58[O]%16%65)[Bi]%16%187%132[O]%85%20%47%56[Bi]27%13%91([O]%20%94[Bi]%47%56%58[O]%647[Bi]7%296([O]%34C6=[O][Ti]%29%34(Oc%65ccccc%65C(O%34)=[O]%42)(Oc%34c(cccc%34)C(=[O]%29)[O]%58[Bi]%29%34%42([O]%58[Ti]%65%71(Oc%82c(C(O%65)=[O][Ti]%65%85%91%92[O]%94[Bi]([O]%48%84[Bi]%48%84%50([O]%57%89[Bi]%97([O]%98C(=[O]%80)c%50c(O%79)cccc%50)([O]%71c%50ccccc%50)([O]%95%42)[O]%91%48)[O]%42[Ti]%48%50(Oc%57c(C(=[O]%48)O%53)cccc%57)([O]=C(O%85)c%48c(O%50)cccc%48)Oc%48c(cccc%48)C%42=[O]%84)([O]%29[Bi]%37%64([O]%25%902)[O]%38)([O]%34%65CCN%92CC%94)[O]%41=C2c%25c(cccc%25)O[Ti]%25([O]([Bi]%29%87([O]%45%51)([O]%46[Bi]%34%37%44[O]%38%39[Ti]%39%41([O]=C%42O[Ti]%44%45(Oc%46ccccc%46C([O]%35%45)=[O]7)(Oc7c(C(=[O]%44)[O]5[Bi]([O]%31%32%86)([O]4%21)([O]%36%34%39)[O]%23%88%37)cccc7)Oc4c%42cccc4)([O]=C4O[Ti]5(Oc7c(cccc7)C(O%29)=[O]5)(O%25)(Oc5ccccc5)Oc5c4cccc5)[O]%33%40CCN%41CC%38)[O]=C([O]%52%81)c4ccccc4O)c4ccccc4)(Oc4ccccc4)[O]%492)cccc%82)(Oc2ccccc2)Oc2ccccc2C%58=[O]%47)[O]%96%56)Oc2ccccc62)[O]%28C(=[O][Bi]245%20[O]=C6O[Ti]7(OC(=[O]%66)c%20ccccc%20O7)(Oc7c6cccc7)(O[Ti]6([O]2c2ccccc2)(Oc2ccccc2)[O](=C([O]%17%68)c2c(cccc2)O6)[Bi]%12%70([O]%11%15)([O]%274)([O]%745)[O]%59%18%13)Oc2ccccc2)c2ccccc2O)[O]%30%54%16)([O]%55%83%43)[O]%73%93%99)[O]%63%72%76)[O]%22C2=[O][Ti]45(Oc6ccccc6C(=[O]5)O%69)(Oc5c2cccc5)Oc2ccccc2C([O]%61%62)=[O]4)Oc2c%78cccc2)[O]%60%67CCN%77CC%75)cccc%24)([O]8C(=[O]%10)c2ccccc2O%19)Oc2c%14cccc2)[O]39)cccc%26)([O]1c1ccccc1)Oc1ccccc1.C(#N)C.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	22.5953 ± 0.0002 Å
b	37.4685 ± 0.0003 Å
c	23.2719 ± 0.0002 Å
α	90°
β	98.164 ± 0.001°
γ	90°
Cell volume	19502.6 ± 0.3 Å³
Cell temperature	110.01 ± 0.1 K
Ambient diffraction temperature	110.01 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.159
Weighted residual factors for all reflections included in the refinement	0.1733
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	1566246.cif