Crystallography Open Database

Information card for entry 7224542

Preview

Coordinates	7224542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H80 N8 Na4 O116 P2 W18 Yb2
Calculated formula	C56 H64 N8 Na4 O116 P2 W18 Yb2
SMILES	[W]1234([O]5[W]67(O[W]89%10(O[W]%11%12(=O)(O2)O[W]2%13%14(O[W]%15%16(O1)(O[W]1%17([O]%18%19[W]%20%21(O1)(O[W]1%22(O%15)([O]%16=P5%19[O]5[W]%15(=O)(O[W]%16%19%23([O]%24[W](O[W]5(O6)(O%15)(O[W]%18(=O)(O%20)(O7)O%17)=O)(=O)(O%23)(O%10)O[W]56(O8)([O]78[W](O[W]7(O%11)(=O)(O%13)O5)(O%19)(O[W](O%16)(O2)(O%22)(=O)[O]%14=P%248[O]9%12)(=O)O6)=O)=O)(O1)O%21)=O)=O)(O3)=O)=O)=O)=O)(=O)O4)=O.[Yb]123456([O]=C(O)c7[n]2c(ccc7)C(O)=[O]3)([O]=C(O)c2[n]1c(C(O)=[O]4)ccc2)OC(=O)c1[n]5c(C(=[O]6)O)ccc1.[Na+].O.[O-]C(=O)c1cccc(C(=O)O)n1.O.O.O.O.O.O.[Na+].O.O.O.O.[Yb]123456([O]=C(O)c7[n]2c(ccc7)C(O)=[O]3)([O]=C(O)c2[n]1c(C(O)=[O]4)ccc2)OC(=O)c1[n]5c(C(=[O]6)O)ccc1.[Na+].O.[O-]C(=O)c1cccc(C(=O)O)n1.O.O.O.O.O.O.[Na+].O.O.O.O
Title of publication	An organic–inorganic hybrid supramolecular framework material based on a [P2W18O62]6−cluster and Yb & Na complexes of pyridine-2,6-dicarboxylic acid: a catalyst for selective oxidation of sulfides in water with H2O2
Authors of publication	Reddy, Pulikanti Guruprasad; Mamidi, Narsimha; Pradeep, Chullikkattil P.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	23
Pages of publication	4272
a	18.2405 ± 0.0016 Å
b	35.036 ± 0.002 Å
c	22.8447 ± 0.0014 Å
α	90°
β	101.071 ± 0.008°
γ	90°
Cell volume	14327.8 ± 1.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1233
Residual factor for significantly intense reflections	0.0849
Weighted residual factors for significantly intense reflections	0.2288
Weighted residual factors for all reflections included in the refinement	0.2872
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
290444 (current)	2024-03-12	cif/7: Fixing Z values and formulae	7224542.cif
276341	2022-06-28	cif/7/22/45/ Removed the '_chemical_name_systematic' data item that had an incorrect value from entry 7224542.	7224542.cif
185288	2016-08-07	cif/ Updating files of 7224542 Original log message: Adding full bibliography for 7224542.cif.	7224542.cif
178010	2016-03-08	cif/ Adding structures of 7224542 via cif-deposit CGI script.	7224542.cif