Crystallography Open Database

Information card for entry 7049042

Preview

Coordinates	7049042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H45 Cu24 Na6 O118 P
Calculated formula	C63 H45 Cu24 Na6 O118 P
SMILES	[Cu]1234OC(=O)[C@@H]5[OH]1[Cu]167[OH]8[Cu]9(OC(=O)C([OH]39)(C(O2)=O)C23[OH]9[Cu]%10%11([O]%12[Cu]%13%14%15[O]%16%11[Cu]%11%17%18%19[OH]%10[C@H]5C%12=[O][Cu]5%10%12%20[O]%21P([O]%13%18)(=O)[O]%13[Cu]%18%22%23%24[OH]%25[Cu]%26%27%28[O]%29[Cu]%30%13(OC(=O)[C@H]([OH]%11%30)[C@H]%11[OH]%17[Cu]9(OC3=O)(OC%11=O)OC%16=O)[O]%23%28C(O[Cu]39(OC(=O)C([OH]%273)(C3%11[OH]%13[Cu]%16%17(OC(=O)[C@H]([OH]%16[Cu]%16%23%27[OH]%28[Cu]%13(OC%11=O)(OC(=O)[C@H]%28[C@H]%11[OH]%16[Cu](OC%11=O)(OC(O%27)=O)[OH2])OC([O]%17%23)=O)[C@@H]%25C%29=[O]%19)OC3=O)C(O%26)=O)OC(=O)[C@H]([OH]%229)[C@H]3[OH]%18[Cu]9%21(OC3=O)[O]3[Cu]%11%13%16[OH]5[C@H]([C@H]5[OH]%17[Cu]%18%19(OC5=O)OC(=O)C5([OH]%18[Cu]%18%21(OC5=O)OC(=O)[C@@H]5[OH]%18[Cu]%18%17([OH]%17[Cu](OC(=O)[C@@H]5%17)(OC(O%18)=O)[OH2])[O]%19C(O%21)=O)C5([OH]%13[Cu]%13(OC5=O)(OC(=O)[C@H]([OH]%12%13)[C@@H]([OH]%15%10)C(O%14)=O)OC([O]%209%16)=O)C(O%11)=O)C3=[O]%24)=O)OC2=O)(OC(=O)[C@H]8[C@H]2[OH]1[Cu](OC2=O)(OC(O7)=O)[OH2])OC([O]46)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Title of publication	Emergence of complex chiral coordination clusters {CuNa<sub>12</sub>} by using multiple ligands under oxidizing conditions.
Authors of publication	Meng, Wei; Ye, Hongfang; Liu, Shuai; Xu, Feng; Xu, Weijian
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	10
Pages of publication	3204 - 3208
a	30.1147 ± 0.0009 Å
b	30.1147 ± 0.0009 Å
c	29.317 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	23025.4 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	182
Hermann-Mauguin space group symbol	P 63 2 2
Hall space group symbol	P 6c 2c
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1797
Weighted residual factors for all reflections included in the refinement	0.1936
Goodness-of-fit parameter for all reflections included in the refinement	0.855
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
223805 (current)	2019-11-07	cif/ Updating files of 7049041, 7049042 Original log message: Adding full bibliography for 7049041--7049042.cif.	7049042.cif
213696	2019-02-19	cif/ Adding structures of 7049041, 7049042 via cif-deposit CGI script.	7049042.cif