Crystallography Open Database

Information card for entry 4510865

Preview

Coordinates	4510865.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C180 H116 Cl2 Na2 Ni12 O30 P6 S12
Calculated formula	C180 H110 Cl2.01 Na2 Ni12 O30 P6 S12
SMILES	[O]12[Ni]3456[O]7[Ni]89%101[Cl][Ni]1%11%12[O]%13[Ni]%14%15%16[Cl][Ni]%17%18%19[O]%20P%21(=[O][Ni]%22%23%24[O]3c3c%25[S]4c4c%26[O]6[Ni]6%27%28[O]=P7(O[Ni]7%29%30[O]9c9c%31[S]%10c%10c%32[O]8[Ni]8([O]=P2(O%24)c2ccccc2)(OP%13(=[O][Ni]2%13([O]%21)[O]%14c%14c%21Sc%24c%33[O]%15[Ni]%15([O]=P([O]%17[Ni]%17%20([O]%22c%20c([S]%23c3cc(c%25)c3ccccc3)cc(cc%20Sc3c(c(cc(c3)c3ccccc3)[S]%28c%26cc(c4)c3ccccc3)[O]%27%17)c3ccccc3)[Cl]5)(O6)c3ccccc3)([O]%18c3c(Sc4c([O]%192)c([S]%13c%14cc(c%21)c2ccccc2)cc(c4)c2ccccc2)cc(cc3[S]%15c%33cc(c%24)c2ccccc2)c2ccccc2)OP(=[O]%29)([O]%12%16)c2ccccc2)c2ccccc2)[O]1c1c(cc(cc1[S]8c%32cc(c%10)c1ccccc1)c1ccccc1)Sc1c([O]%117)c([S]%30c9cc(c%31)c2ccccc2)cc(c1)c1ccccc1)c1ccccc1)c1ccccc1.[Na+].[Na+]
Title of publication	Generalized Synthesis of Calixarene-Based High-Nuclearity M4nNanocages (M = Ni or Co;n= 2‒6)
Authors of publication	Su, Kongzhao; Jiang, Feilong; Qian, Jinjie; Gai, Yanli; Wu, Mingyan; Bawaked, Salem M.; Mokhtar, Mohamed; AL-Thabaiti, Shaeel A.; Hong, Maochun
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	6
Pages of publication	3116
a	24.549 ± 0.004 Å
b	28.856 ± 0.004 Å
c	31.942 ± 0.005 Å
α	90°
β	93.539 ± 0.002°
γ	90°
Cell volume	22584 ± 6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0713
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.2008
Weighted residual factors for all reflections included in the refinement	0.2138
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
179655 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/08.	4510865.cif
119057	2014-07-05	cif/ Updating files of 4510863, 4510864, 4510865, 4510866, 4510867, 4510868, 4510869, 4510870 Original log message: Adding full bibliography for 4510863--4510870.cif.	4510865.cif
113789	2014-05-15	cif/ Adding structures of 4510863, 4510864, 4510865, 4510866, 4510867, 4510868, 4510869, 4510870 via cif-deposit CGI script.	4510865.cif