Crystallography Open Database

Information card for entry 7227906

Preview

Coordinates	7227906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H56 As6 Cu4 Mo36 N32 Na2 O128
Calculated formula	C48 H56 As6 Cu4 Mo36 N32 Na2 O128
SMILES	c1c[n-]cn1.c1c[n-]cn1.c1cncn1[Cu]n1cncc1.[Mo]1234(O[Mo]567(=O)[O]8[As]9[O]%10[Mo]%11([O]59)(O3)([O]46[As]34=[O]5[Mo]69(O[Mo]%12%13%14([O]%15=[As]%16([As]%17%18=[O]%19[Mo]%20%21%22(=O)O[Mo]%23%24%25(=O)O[Mo]%26%27%19([O]%19[As]%28%29=[O]%25[Mo]%25%30(=O)(O[Mo]%31%32(=O)(O%20)O[Mo]%20([O]%21%28%31)([O]%17[Mo]%17%19(=O)(O[Mo]%19%21(=O)(O[Mo](=O)(O%30)(O[Mo]%28%30%31(O[Mo]%33%34(=O)(O%25)O[Mo]%25%35%36(=O)[O]%37%38[As]%39%40=[O]%41[Mo]%42%43(=O)(O[Mo]%44%37([O]([Mo](O%28)([O]%30%40)(O%21)(O%43)=O)[As]([O]%35%44)[O]%31%36)(=O)O[Mo]%21%38(O%25)(O[Mo](O%23)(=O)([O]%33%39)(O%34)O[Mo]%41(O%42)(O%21)(=O)O%27)=O)O%17)=O)(O%32)[O]%29%19)O%20)O%26)([O]%18%22)=O)O%24)=O)[O]%17[Mo]%18%19%15([O]%15%20[As]%21%22=[O]%23[Mo]%24%25%26(=O)O[Mo]%27%28%29(=O)[O]%21[Mo]%21%30(O[Mo]%17%15([O]%16[Mo](O[Mo]5(O[Mo]58(O%21)([O]3[Mo]%10(O%29)(=O)(O[Mo]3(=O)(O[Mo](O6)(O2)([O]43)(O[Mo]%23(=O)(O%12)(O%18)O%25)=O)(O%11)O%26)O5)=O)(=O)(O9)O7)(O%13)(O%30)([O]%14%22)=O)(=O)O[Mo]%20(O%27)(O%19)(=O)O%24)(O%28)=O)=O)=O)(=O)O1)=O)=O.n1ccn(c1)[Cu]n1cc[n]c1.[n-]1ccnc1.n1cn(cc1)[Na]n1cncc1.O.O.c1c[n-]cn1.c1cncn1[Cu]n1cncc1.n1ccn(c1)[Cu]n1ccnc1.n1ccn(c1)[Na]n1cncc1.O.O
Title of publication	Two extended Wells–Dawson arsenomolybdate architectures directed by Na(i) and/or Cu(i) organic complex linkers
Authors of publication	Li, Feng-rui; Lv, Jing-hua; Yu, Kai; Zhang, He; Wang, Chun-mei; Wang, Chunxiao; Zhou, Bai-bin
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	17
Pages of publication	2320
a	15.0907 ± 0.0009 Å
b	15.2326 ± 0.0009 Å
c	18.8918 ± 0.0011 Å
α	80.9942 ± 0.0009°
β	83.7204 ± 0.001°
γ	75.2446 ± 0.0009°
Cell volume	4136.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287753 (current)	2023-11-23	Fixing Z values and formulae	7227906.cif
196376	2017-05-06	cif/ Updating files of 7227906, 7227907 Original log message: Adding full bibliography for 7227906--7227907.cif.	7227906.cif
194394	2017-03-22	cif/ Adding structures of 7227906, 7227907 via cif-deposit CGI script.	7227906.cif