Crystallography Open Database

Information card for entry 1570110

Preview

Coordinates	1570110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C132 H218 Cu37 O53 P6 V12
Calculated formula	C132 H218 Cu37 O53 P6 V12
SMILES	[C]1234#[C]([Cu]5673[O]=[V]389%10[OH]%11[V]%12%13%14%15[O]%10[V]%10%16%17%18[O]%19[Cu]%20%21%22%23[O]%24[V]%25%26%27%28[O]%29[Cu]%30%31%32%33%34[C]%35%36#[C](C(C)(C)C)[Cu]%37%38%28%36[Cu]%28%36%39%32%35([C]%32%35#[C]%28(C(C)(C)C)[Cu]%28%40%41%42%36%32[O]%32[V]%36%43%44%45%46[O]%47[V]%48%49%50([O]%51[Cu]%52%53%54%55%56%57%43([C]%43%58%59#[C](C(C)(C)C)[Cu]%60%61%51%53%58[Cu]%51%53%31%52%43([C]%31%30#[C](C(C)(C)C)[Cu]%30%43%33%41%31[C]%31%28#[C](C(C)(C)C)[Cu]%42%45%43%31([O]%44%60%30)[O]=P(C(C)(C)C)(O%48)O%61)[C]%28%30%31#[C](C(C)(C)C)[Cu]%33%41%42%31[O]=[V]%31%11([O]3%25)([O]%12[V]3%11%12%25[O]%21[Cu]%29%34%57%53%30%41%11[Cu]%11%21%56%59%51%28%33[C]%28%29#[C]%30(C(C)(C)C)[Cu]%33%34%41%43%11%28[O]%54[V]%11%28%44%45%55[O]%50[V]%48%50%51([OH]%49[V]%49%52%47([O]%48[V]%47%48%53%54%55[O]%22[Cu]%22%56%57%58%59%32%46%48[Cu]%32%4615%39%35%40[Cu]1526%24%26%22[O]%10[Cu]26%10%225[C]5%24#[C](C(C)(C)C)[Cu]%26%18%24([Cu]%18%24%35%39%105[C]5%10#[C]%18(C(C)(C)C)[Cu]%18%40%48%245([O]%47[Cu]5%24%47%60%61%28%53([C]%28%53%62#[C](C(C)(C)C)[Cu]%63%64%60%62([Cu]%60%62%65%665%28[C]5%28%67#[C](C(C)(C)C)[Cu]%68%67([O]%13)([Cu]%35%10%18%24%53%655[Cu]5%16%19%47%66%28%68[O]3[Cu]3%10%625([C]5%13#[C](C(C)(C)C)[Cu]%16%25%13([Cu]%21%29%30%3435[O]%42%12%16)[O]=P(O%14)(C(C)(C)C)O%31)[C]3%60#[C](C(C)(C)C)[Cu]5%12%41%103[C]3%33#[C](C(C)(C)C)[Cu]%43%45%123([O]%44%635)[O]=P(C(C)(C)C)(O%51)O%64)[O]%17%26%39)[O]%50%61)[O]%23%11)[C]35#[C](C(C)(C)C)[Cu]%10%11%55%485[O]5%54[Cu]%12%13%58([C]%56%32(#[C]%12C(C)(C)C)[Cu]4%57%4616%13[C]12#[C](C(C)(C)C)[Cu]%22%403%1151)([O]%49%59)[O]=P(C(C)(C)C)(O%52)O%10)[O]=P(O8)(C(C)(C)C)O%15)=O)=O)[O]=P(C(C)(C)C)(O9)O%38)[O]%20%36)=O)[O]7%27%37)C(C)(C)C
Title of publication	Template-assisted synthesis of isomeric copper(i) clusters with tunable structures showing photophysical and electrochemical properties.
Authors of publication	Fang, Jun-Jie; Liu, Zheng; Shen, Yang-Lin; Xie, Yun-Peng; Lu, Xing
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	44
Pages of publication	12637 - 12644
a	20.1642 ± 0.0004 Å
b	20.1642 ± 0.0004 Å
c	100.293 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	35315.3 ± 1.4 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	6
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.1191
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.129
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation probe	x-ray
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
288724 (current)	2024-01-06	cif/ Updating files of 1570109, 1570110, 1570111, 1570112, 1570113, 1570114, 1570115, 1570116 Original log message: Adding full bibliography for 1570109--1570116.cif.	1570110.cif
286963	2023-10-14	cif/ Adding structures of 1570109, 1570110, 1570111, 1570112, 1570113, 1570114, 1570115, 1570116 via cif-deposit CGI script.	1570110.cif