Crystallography Open Database

Information card for entry 1568222

Preview

Coordinates	1568222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C320 H480 Cu75 S32
Calculated formula	C320 H480 Cu75 S32
SMILES	C12(CC3CC(C1)CC(C2)C3)[S]12[Cu]34[S]5(C67CC8CC(C6)CC(C7)C8)[Cu]6784[S]4(C9%10CC%11CC(C9)CC(C%10)C%11)[Cu]9%10[Cu]%11%122[Cu]2%13%14[Cu]%159([S]9(C%16%17CC%18CC(C%16)CC(C%17)C%18)[Cu]%16%17%18[S]%19(C%20%21CC%22CC(C%20)CC(C%21)C%22)[Cu]%20%214%17[S]4(C%17%22CC%23CC(C%17)CC(C%22)C%23)[Cu]%17%22%237[Cu]7%24%25%26[Cu]%27%28%29%30[Cu]%31%32%33%34[Cu]%35%36%37%38[Cu]%39%40%41[Cu]%42%43%44%45[Cu]%46%47%48%49[S]2(C2%50CC%51CC(C2)CC(C%50)C%51)[Cu]29[S]9([Cu]%50%51%52[S]%53(C%54%55CC%56CC(C%54)CC(C%55)C%56)[Cu]%54%49[S]%49(C%55%56CC%57CC(C%55)CC(C%56)C%57)[Cu]%55%56%48[S]%14([Cu]%14%36[Cu]%361[S]1(C%48%57CC%58CC(C%48)CC(C%57)C%58)[Cu]%48%35%14[S]%14(C%35%57CC%58CC(C%35)CC(C%57)C%58)[Cu]%35%57[S]%58(C%59%60CC%61CC(C%59)CC(C%60)C%61)[Cu]%59%60%61%57[S](C%57%62CC%63CC(C%57)CC(C%62)C%63)([Cu]%57%62%63[Cu]%64%65%66%67[S]%59(C%59%68CC%69CC(C%59)CC(C%68)C%69)[Cu]%59%68[Cu]%69%70%71%72[Cu]%73%28%31[Cu]%28%31%74%62[Cu]%62%75%60%73[Cu]%60%73%35[S]%35(C%76%77CC%78CC(C%76)CC(C%77)C%78)[Cu]%76%77%78%27[S]%27(C%79%80CC%81CC(C%79)CC(C%80)C%81)[Cu]%79%76[S]([Cu]%76%68%72[Cu]%68%72%80[Cu]%59%70([S]%59(C%70%81CC%82CC(C%70)CC(C%81)C%82)[Cu]%70%67[S]%64(C%64%67CC%81CC(C%64)CC(C%67)C%81)[Cu]%53%57%65[Cu]%53%63%66%28[Cu]%28%46([Cu]%46%57%63%50[Cu]%50%64%51%28[S]%70(C%28%51CC%65CC(C%28)CC(C%51)C%65)[Cu]%28%51%65%66[S]%67(C%70%81CC%82CC(C%70)CC(C%81)C%82)[Cu]%59%51[Cu]%51%59[Cu]%70%81%82%65[Cu]%71%74%53[Cu]%53%65%71%69[Cu]%69%32%43%31[Cu]%31%46%50%81[Cu]%32%63([Cu]%10%12%15%39%45)[Cu]%10%22%40%69[Cu]%12%18%20%32[Cu]%15%16([S]%28(C%16%18CC%20CC(C%16)CC(C%18)C%20)[Cu]29%52%57%64)[Cu]%19%21[S]([Cu]%66%67%51%70)(C29CC%16CC(C2)CC(C9)C%16)[Cu]24[S]4(C9%16CC%18CC(C9)CC(C%16)C%18)[Cu]92([S]%80%59C2%16CC%18CC(C2)CC(C%16)C%18)[Cu]27%53([S]%79%68C7%16CC%18CC(C7)CC(C%16)C%18)[Cu]%25%659([Cu]42[S](C24CC7CC(C2)CC(C4)C7)([Cu]%29%77%27[Cu]%24%30%34%78[S]3(C23CC4CC(C2)CC(C3)C4)[Cu]%38%361%48%35)[Cu]56%17[Cu]8%23%26%41%10)[Cu]%82%71%31%12%15)[Cu]%42%47%54%55[Cu]%33%37%44%62%60)[S]%76%72C12CC3CC(C1)CC(C2)C3)(C12CC3CC(C1)CC(C2)C3)[Cu]%58%61%75%73)[Cu]%49%56%14)C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3)[S]%11%13C12CC3CC(C1)CC(C2)C3
Title of publication	High-nuclearity and thiol protected core-shell [Cu<sub>75</sub>(S-Adm)<sub>32</sub>]<sup>2+</sup>: distorted octahedra fixed to Cu<sub>15</sub> core <i>via</i> strong cuprophilic interactions.
Authors of publication	Tang, Jie; Liu, Chong; Zhu, Chenyu; Sun, Keju; Wang, He; Yin, Wen; Xu, Chuting; Li, Yang; Wang, Weiguo; Wang, Li; Wu, Renan; Liu, Chao; Huang, Jiahui
Journal of publication	Nanoscale
Year of publication	2023
Journal volume	15
Journal issue	6
Pages of publication	2843 - 2848
a	23.6279 ± 0.0005 Å
b	23.6779 ± 0.0005 Å
c	23.8819 ± 0.0005 Å
α	112.131 ± 0.001°
β	119.538 ± 0.001°
γ	92.924 ± 0.001°
Cell volume	10292.9 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.251
Residual factor for significantly intense reflections	0.1854
Weighted residual factors for significantly intense reflections	0.453
Weighted residual factors for all reflections included in the refinement	0.5012
Goodness-of-fit parameter for all reflections included in the refinement	1.594
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
281491 (current)	2023-03-04	cif/ Updating files of 1568222 Original log message: Adding full bibliography for 1568222.cif.	1568222.cif
280114	2023-01-05	cif/ Adding structures of 1568222 via cif-deposit CGI script.	1568222.cif