Crystallography Open Database

Information card for entry 1572318

Preview

Coordinates	1572318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H264 Cl12 O82 Sn8 Ti20
Calculated formula	C144 H264 Cl12 O82 Sn8 Ti20
SMILES	[Sn]12(Cl)(Cl)(Cl)O[Ti]3456[O]78[Sn]9%10([O]5[Ti]5%11%12%13OCC(C[O]1%11)(C[O]5CC(CC)(CO%12)C[O]2%13)CC)[O]1[Ti]25%11%128[O]8%13[Ti]%14%157(O[Ti]7%16%17%18[O]3CC(CO%18)(CC)C[O]%16CC(C[O]67)(CC)CO%17)O[Ti]367%16[O]%17%18[Ti]%19%20%21%13[O]5CC(C[O]%12CC(C[O]2[Sn]258[O]8%19[Ti]%12%13%19%22%17[O](CC(C[O]%22CC(C[O]3%12)(C[O]5%19)CC)(C[O]%13[Ti]358([O]8[Ti]%12%13%17(O%20)[O]3CC(C[O]%12CC(C8)(CO%17)CC)(CC)CO%13)[O]2[Ti]238%12OCC%13(C[O]3[Sn](Cl)(Cl)(Cl)(O5)[O]%12CC(C[O]2C%13)(CC)CO8)CC)CC)[Sn]23%18[O]57[Ti]78%12%13%17[O]%186[Sn]6%19%20[O]7CC(C[O]%17CC(C[O]8[Ti]78%18(O%21)[O]9%14[Ti]9%14%17%18%21[O]%10CC(C[O]%21CC(C[O]%159)(C[O]%20%18)CC)(C[O]%17[Ti]9%10([O]67%14)([O]6[Ti]7%14%15(O8)[O]9CC(C[O]7CC(C6)(CO%15)CC)(CC)CO%14)[O]%19[Ti]6789OCC%14(C[O]7[Sn](Cl)(Cl)(Cl)(O%10)[O]9CC(C[O]6C%14)(CC)CO8)CC)CC)(C[O]3%13)CC)(C[O]%12[Ti]365([O]5[Ti]789(O%16)[O]3CC(C[O]7CC(C5)(CO9)CC)(CC)CO8)[O]2[Ti]2357OCC8(C[O]3[Sn](Cl)(Cl)(Cl)(O6)[O]7CC(C[O]2C8)(CC)CO5)CC)CC)(C[O]4%11)CC)(C1)CC
Title of publication	Modulated assembly and structural diversity of heterometallic Sn–Ti oxo clusters from inorganic tin precursors
Authors of publication	Zhao, Hui-Fang; Liu, Fang-Fang; Ding, Qing-Rong; Wang, Di; Zhang, Jian; Zhang, Lei
Journal of publication	Nanoscale
Year of publication	2024
Journal volume	16
Journal issue	35
Pages of publication	16451 - 16457
a	41.7993 ± 0.0002 Å
b	41.7993 ± 0.0002 Å
c	41.7993 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	73031 ± 0.6 Å³
Cell temperature	100 ± 0.17 K
Ambient diffraction temperature	100 ± 0.17 K
Number of distinct elements	6
Space group number	220
Hermann-Mauguin space group symbol	I -4 3 d
Hall space group symbol	I -4bd 2c 3
Residual factor for all reflections	0.1229
Residual factor for significantly intense reflections	0.0936
Weighted residual factors for significantly intense reflections	0.2343
Weighted residual factors for all reflections included in the refinement	0.262
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
295298 (current)	2024-10-06	cif/ Updating files of 1572311, 1572312, 1572313, 1572314, 1572315, 1572316, 1572317, 1572318 Original log message: Adding full bibliography for 1572311--1572318.cif.	1572318.cif
294075	2024-08-12	cif/ Adding structures of 1572311, 1572312, 1572313, 1572314, 1572315, 1572316, 1572317, 1572318 via cif-deposit CGI script.	1572318.cif