Crystallography Open Database

Information card for entry 1561474

Preview

Coordinates	1561474.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C369 H665 N31 O227 P8 S0 V48
Calculated formula	C252 H324 N18 O192 P8 V48
SMILES	C[O]1[V]234([O]5=P6(c7ccccc7)[O]7[V]81([O]2C)(=O)[O](C)[V]127(=O)[O](C)[V]79([O]6[V]6%10([O]7C)([O]=C(c7cc%11C%12=[O][V]%13%14%15([O]%16=P%17(c%18ccccc%18)[O]%18[V]%19%20%21([O](C)[V]%22%23([O]%17[V]%17([O](C)[V]%16(=O)(O%12)([O]%17C)[O]%15C)(=O)([O]%22C)[O]=C(c%12cc%15cc(c%12)C%12=[O][V]%16%17%22([O]%24=P%25(c%26ccccc%26)[O]%26[V]%27%28%29([O](C)[V]%30%31([O]%25[V]%25([O](C)[V]%24(=O)([O]%25C)([O]%22C)O%12)(=O)([O]%30C)[O]=C(c%12cc%22C%24=[O][V]%25%30%32([O]%33=P%34(c%35ccccc%35)[O]%35[V]%36(=O)([O]%25C)([O]%30C)[O]=C%25c%30cc(cc(c%30)/N=N/%15)C%15=[O][V]%30%37%38([O]%39=P%40(c%41ccc(cc%41)c%41ccccc%41)[O]%41[V]%42%43(=O)([O](C)[V]%39(O%15)([O]%38C)(=O)[O]%42C)[O](C)[V]%15%38%41([O]=C(c%39cc%41cc(c%39)C%39=[O][V]%42%44%45([O]%46=P%47(c%48ccccc%48)[O]%48[V]%49%50(=O)([O]=C(c%51cc%52cc(c%51)/N=N/c%51cc(C(=[O][V]5([O]6C)([O]%10C)(=O)[O]4C)O3)cc(c%51)C3=[O][V]456([O]%10=P%51(c%53ccc(cc%53)c%53ccccc%53)[O]%53[V]%54%55(=O)([O](C)[V]%10(O3)([O]6C)(=O)[O]%54C)[O](C)[V]3%53([O]=C(c6cc(cc(c6)C(O%28)=[O][V]%26([O]%29C)(=O)([O]%16C)[O]%17C)/N=N/c(c7)c%11)O%55)(=O)[O](C)[V]67([O]%51[V]([O]=C(c%10cc(C%11=[O][V]%16%17%26([O]%28=P%29(c%51ccccc%51)[O]%51[V]%53%54(=O)([O](C)[V]%55%56([O]%29[V]([O]%55C)([O]=C%52O%56)(=O)([O]%16C)[O]%17C)([O]%53C)=O)[O](C)[V]%16%51([O](C)[V]%28(=O)([O]%26C)(O%11)[O]%16C)(=O)[O]=C(c%11cc(C%16=[O][V]%17%26([O]%34[V]%28([O]%26C)(O%16)(=O)[O](C)[V]%35([O]%28C)(=O)(O%25)[O]%36C)([O](C)[V]%33(O%24)([O]%32C)(=O)[O]%17C)=O)cc(c%11)/N=N/%41)O%54)=O)cc(c%10)/N=N/c(c%22)c%12)O6)([O]7C)(=O)([O]4C)[O]5C)(=O)[O]3C)=O)O[V]3%48([O](C)[V]%46(O%39)([O]%45C)(=O)[O]3C)(=O)[O]%50C)[O](C)[V]34([O]%47[V]([O]3C)([O]=C(c3cc(C(O8)=[O]2)cc(c3)/N=N/c2cc(C(O%20)=[O][V]%18(=O)([O]%21C)([O]%13C)[O]%14C)cc(C3=[O][V]5([O]%40[V](O3)([O]5C)(=O)([O]%30C)[O]%37C)(=O)([O]%15C)[O]%38C)c2)O4)(=O)([O]%42C)[O]%44C)([O]%49C)=O)=O)O%43)=O)=O)=O)O%31)(=O)[O]%27C)=O)=O)O%23)(=O)[O]%19C)=O)=O)O9)=O)([O]1C)=O)=O.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C
Title of publication	How to not build a cage: endohedral functionalization of polyoxometalate-based metal-organic polyhedra.
Authors of publication	Guo, Ji; Chang, Qing; Liu, Zhiwei; Wang, Yangming; Liu, Chuanhong; Wang, Mou; Huang, Danmeng; Chen, Guanying; Zhao, Hongmei; Wang, Wei; Fang, Xikui
Journal of publication	Chemical science
Year of publication	2021
Journal volume	12
Journal issue	21
Pages of publication	7361 - 7368
a	24.986 ± 0.0016 Å
b	42.565 ± 0.003 Å
c	25.2167 ± 0.0018 Å
α	90°
β	109.572 ± 0.002°
γ	90°
Cell volume	25269 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.2255
Residual factor for significantly intense reflections	0.1215
Weighted residual factors for significantly intense reflections	0.296
Weighted residual factors for all reflections included in the refinement	0.3816
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
268619 (current)	2021-09-06	cif/ Updating files of 1561473, 1561474, 1561475, 1561476 Original log message: Adding full bibliography for 1561473--1561476.cif.	1561474.cif
263565	2021-04-04	cif/ Adding structures of 1561473, 1561474, 1561475, 1561476 via cif-deposit CGI script.	1561474.cif