Crystallography Open Database

Information card for entry 1552188

Preview

Coordinates	1552188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C196 H376 N10 Na2 O82 Sn34
Calculated formula	C190 H342 N9 Na2 O72 Sn34
SMILES	[Sn]1234([O]5[Sn]678([O]9[Sn]%105([O]5[Sn]%11%12([O]%13%14[Sn]%15%16%17([O]%18[Sn]%195([O]1[Na]15%14([O]%14%20[Sn]%21%22([O]%23[Sn]%24%25%26([O]1[Sn]1%27([O]%28[Sn]%29(O[Sn]%30%31%32(O[Sn]%33(OC(=O)c%34cccc[n]%33%34)([O]%19[Sn]%19%18([O]%30[Sn]%18%30([O]%33[Sn]%14([O]%155%18)([O]%24[Sn]%33([O]%31%30)([O]%26[Sn]5%28(O%32)(OC(=O)c%14cccc[n]5%14)CCCC)CCCC)([O]%17[Sn]5%13%20([O]%11[Sn]%11%13([O]%14[Sn]%15%17([O]7[Sn]%23([O]61)([O]%22%15)CCCC)([O]%13[Na]167(OC(=[O][Sn]%13%15%18([O]%20[Sn]%22%23([O]%13[Sn]%13%24([O]%26[Sn]%28%30([O]%13[Sn]%13([O]%31[Sn]%32([O]%15%13)([O]%13[Sn]%15%33%34([O]%35[Sn]%36([O]%22[Sn]%22%20([O]%32%33)(OC(=O)c%20[n]%22cccc%20)CCCC)([O]%23[Sn]%20%26([O]%30[Sn]%35(O%15)([O]%28[Sn]%15%31%13(OC(=O)c%13cccc[n]%15%13)CCCC)(O%36)CCCC)(OC(=O)c%13[n]%20cccc%13)CCCC)([O]%34)CCCC)CCCC)CCCC)([O]=C(O1)c1ccccn1)([O]7%18%24)CCCC)CCCC)([O]=C(O6)c1ncccc1)CCCC)CCCC)CCCC)c1ccccn1)[O]%17[Sn]9%14([O]%10%12)(O%11)CCCC)CCCC)([O]%215)CCCC)CCCC)CCCC)([O]%16%19)CCCC)CCCC)([O]3%29)CCCC)CCCC)([O]4%27)CCCC)(O%25)CCCC)CCCC)CCCC)O8)(O2)CCCC)CCCC)CCCC)CCCC)CCCC)CCCC.[O-]C(=O)c1ccccn1
Title of publication	Assembly of High-Nuclearity Sn26, Sn34-Oxo Clusters: Solvent Strategy and Inorganic Sn Incorporation
Authors of publication	Zhu, Yu; Zhang, Lei; Zhang, Jian
Journal of publication	Chemical Science
Year of publication	2019
a	29.065 ± 0.006 Å
b	17.858 ± 0.003 Å
c	57.743 ± 0.011 Å
α	90°
β	101.046 ± 0.003°
γ	90°
Cell volume	29416 ± 10 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1503
Residual factor for significantly intense reflections	0.1124
Weighted residual factors for significantly intense reflections	0.1679
Weighted residual factors for all reflections included in the refinement	0.183
Goodness-of-fit parameter for all reflections included in the refinement	1.174
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
217500 (current)	2019-08-13	cif/ Adding structures of 1552182, 1552183, 1552184, 1552185, 1552186, 1552187, 1552188 via cif-deposit CGI script.	1552188.cif