Crystallography Open Database

Information card for entry 7248348

Preview

Coordinates	7248348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C279 H346 N4 O54 Tb2 Ti13
Calculated formula	C279 H346 N4 O54 Tb2 Ti13
SMILES	c1(c2cc(cc1Cc1c3c(cc(c1)C(C)(C)C)Cc1c4c(cc(c1)C(C)(C)C)Cc1c5c(cc(c1)C(C)(C)C)Cc1c6c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)C2)O)O)O[Ti]127([O]6[Tb]689%10%11([O](C=[O]2)[Ti]2%12%13%14Oc%15c%16cc(cc%15Cc%15c%17c(cc(c%15)C(C)(C)C)Cc%15c%18c(cc(c%15)C(C)(C)C)Cc%15c%19c(cc(c%15)C(C)(C)C)Cc%15c%20c(cc(c%15)C(C)(C)C)Cc%15c%21c(cc(c%15)C(C)(C)C)Cc%15c(c(cc(c%15)C(C)(C)C)Cc%15c(c(cc(c%15)C(C)(C)C)C%16)[O]92)[O]%10[Ti]29%10([O]8[Ti]8%15%16([O]76)[O]6[Tb]7%22%23%24([O]3[Ti]6(O4)(O1)([O]=C[O]7[Ti]1346Oc7c%25cc(cc7Cc7c%26c(cc(c7)C(C)(C)C)Cc7c%27c(cc(c7)C(C)(C)C)Cc7c%28c(cc(c7)C(C)(C)C)Cc7c%29c(cc(c7)C(C)(C)C)Cc7c%30c(cc(c7)C(C)(C)C)Cc7c(c(cc(c7)C(C)(C)C)Cc7c(c(cc(c7)C(C)(C)C)C%25)O1)O[Ti]17(O%30)([O]%236[Ti]6%23%25([O]%15%22)[O]%153[Ti]3%22(O%27)([O]%26[Ti]%26(O%18)(O%17)([O]%12[Ti]%12%15(O%16)([O]3%26[Ti]3([O]%20[Ti](O%29)(O%28)(O1)([O]%23%223)[O]7%25)(O%19)([O]96%12)O%10)[O]%11%142)O%13)O4)O%24)C(C)(C)C)[O]=CN(C)C)([O]=CN(C)C)([O]=CO8)[OH2])O%21)C(C)(C)C)([O]=CN(C)C)[O]=CN(C)C)O5)C(C)(C)C)O
Title of publication	Solvent-polarity-controlled assembly of polynuclear titanium-calixarene complexes: constructing isolated {Ti7}, {Ti13}, {Ti24} and {Tb2Ti13} clusters
Authors of publication	Wang, Yanyan; Xiong, Ying; Liao, Wuping
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	17
Pages of publication	2287 - 2296
a	22.7598 ± 0.0007 Å
b	26.3415 ± 0.0009 Å
c	31.6172 ± 0.0011 Å
α	94.269 ± 0.002°
β	93.768 ± 0.001°
γ	90.135 ± 0.001°
Cell volume	18861.4 ± 1.1 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 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	0.1221
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for significantly intense reflections	0.2237
Weighted residual factors for all reflections included in the refinement	0.2565
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291592 (current)	2024-05-05	cif/ Updating files of 7248348, 7248349, 7248350, 7248351 Original log message: Adding full bibliography for 7248348--7248351.cif.	7248348.cif
290656	2024-03-27	cif/ Adding structures of 7248348, 7248349, 7248350, 7248351 via cif-deposit CGI script.	7248348.cif