Crystallography Open Database

Information card for entry 1548200

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Coordinates	1548200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C512 H320 N120 O8 Pd6 Ru8
Calculated formula	C512 H320 N120 O8 Pd6 Ru8
SMILES	[Pd]123[n]4cccc(c5nc6c7ccc[n]8[Ru]9%10%11([n]%12c(c78)c(ccc%12)c6[nH]5)[n]5cccc6c5c5[n]9cccc5c5nc([nH]c65)c5ccc[n]([Pd]67[n]8cccc(c9[nH]c%12c%13ccc[n]%14[Ru]%15%16%17([n]%18cccc%19c%18c%18[n]%15cccc%18c%15[nH]c(nc%19%15)c%15ccc[n]([Pd]%18%19[n]%20cccc(c%21nc%22c%23ccc[n]%24[Ru]%25%26%27([n]%28c(c%23%24)c(ccc%28)c%22[nH]%21)[n]%21cccc%22c%21c%21[n]%25cccc%21c%21nc([nH]c%22%21)c%21ccc[n]([Pd]([n]%22cccc(c%23[nH]c%24c%25ccc[n]%28[Ru]%29%30([n]%31cccc%32c%31c%31[n]%29cccc%31c%29[nH]c(nc%32%29)c%29ccc[n]3c%29)([n]3c(c%25%28)c(ccc3)c%24[n]%23)[n]3cccc%23c3c3[n]%30cccc3c3nc([nH]c%233)c3ccc[n]6c3)c%22)([n]3cccc(c6[nH]c%22c%23ccc[n]%24[Ru]%25%28([n]%29cccc%30c%29c%29[n]%25cccc%29c%25[nH]c(nc%30%25)c%25ccc[n]2c%25)([n]2cccc%25c2c2[n]%28cccc2c2nc([nH]c%252)c2ccc[n]([Pd]%25([n]%28cccc(c%29[nH]c%30c%31ccc[n]%32[Ru]%33%34([n]%35cccc%36c%35c%35[n]%33cccc%35c%33[nH]c(nc%36%33)c%33ccc[n]%19c%33)([n]%19c(c%31%32)c(ccc%19)c%30n%29)[n]%19cccc%29c%19c%19[n]%34cccc%19c%19nc([nH]c%29%19)c%19ccc[n]([Pd]([n]%29cccc(c%30[nH]c%31c%32ccc[n]%10c%32c%10[n]%11cccc%10c%31n%30)c%29)([n]%10cccc(c%11[nH]c%29c%30ccc[n]%31[Ru]%32%33([n]%34cccc%35c%34c%34[n]%32cccc%34c%32[nH]c(nc%35%32)c%32ccc[n]1c%32)([n]1c(c%30%31)c(ccc1)c%29[n]%11)[n]1cccc%11c1c1[n]%33cccc1c1nc([nH]c%111)c1ccc[n]%25c1)c%10)[n]1cccc(c%10[nH]c%11c%25ccc[n]%29[Ru]%30%31([n]%32cccc%33c%32c%32[n]%30cccc%32c%30[nH]c(nc%33%30)c%30ccc[n]%18c%30)([n]%18c(c%25%29)c(ccc%18)c%11n%10)[n]%10cccc%11c%10c%10[n]%31cccc%10c%10nc([nH]c%11%10)c%10ccc[n]7c%10)c1)c%19)c%28)[n]1cccc(c7[nH]c%10c%11ccc[n]%26c%11c%11[n]%27cccc%11c%10n7)c1)c2)[n]1c(c%23%24)c(ccc1)c%22n6)c3)[n]1cccc(c2[nH]c3c6ccc[n]%16c6c6[n]%17cccc6c3n2)c1)c%21)c%20)c%15)[n]1c(c%13%14)c(ccc1)c%12n9)c8)c5)c4.Oc1c(c2c(cc1)cccc2)c1c(O)ccc2c1cccc2.Oc1c(c2c(cc1)cccc2)c1c(O)ccc2c1cccc2.Oc1c(c2c(cc1)cccc2)c1c(O)ccc2c1cccc2.Oc1c(c2c(cc1)cccc2)c1c(O)ccc2c1cccc2
Title of publication	Homochiral D4-symmetric metal-organic cages from stereogenic Ru(II) metalloligands for effective enantioseparation of atropisomeric molecules
Authors of publication	Kai Wu; Kang Li; Ya-Jun Hou; Mei Pan; Lu-Yin Zhang; Ling Chen; Cheng-Yong Su
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	10487
a	32.2284 ± 0.0004 Å
b	32.2284 ± 0.0004 Å
c	38.2801 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	39760.4 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	97
Hermann-Mauguin space group symbol	I 4 2 2
Hall space group symbol	I 4 2
Residual factor for all reflections	0.1199
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1898
Weighted residual factors for all reflections included in the refinement	0.2375
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203537 (current)	2017-11-24	cif/ Adding structures of 1548200 via cif-deposit CGI script.	1548200.cif