Crystallography Open Database

Information card for entry 4122867

Preview

Coordinates	4122867.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C276 H394 F54 N18 O108 Rh18 S18
Calculated formula	C268 H306 F42 N18 O90 Rh18 S14
SMILES	FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].O1[Rh]23456([c]7([c]2([c]3([c]4([c]57C)C)C)C)C)[n]2ccc(c3n4c5c7[n]3[Rh]389%10([O]=C7O[Rh]7%11%12%13([n]%14ccc(c%15[n]%16c%17c%18[n]%15[Rh]%15%19%20%21([O]=C%18O[Rh]%18%22%23%24([n]%25ccc(c%26[n]%27c%28c%29C(=[O][Rh]%30%31%32%33([n]%26%29)([c]%26([c]%30([c]%31([c]%32([c]%33%26C)C)C)C)C)[OH2])O[Rh]%26%29%30%31([n]%32ccc(c%33n%34c%35c%36[n]%33[Rh]%33%37%38%39(OC%36=[O][Rh]%36%40%41%42([n]%43ccc(c%44[n]%45c%46c%47[n]%44[Rh]%44%48%49%50([O]=C%47O[Rh]%47%51%52%53([n]%54ccc(c%55[n]%56c(c%57C1=[O][Rh]1%58%59%60([n]%55%57)([c]%55([c]1([c]%58([c]%59([c]%60%55C)C)C)C)C)[OH2])C(=[O]6)O[Rh]16%55%57%56([c]%56([c]%57([c]%55([c]6([c]1%56C)C)C)C)C)[OH2])cc%54)([O]=C%46O[Rh]16%46%54%45([c]%45([c]1([c]6([c]%46([c]%54%45C)C)C)C)C)[OH2])[c]1([c]%47([c]%51([c]%52([c]%531C)C)C)C)C)([c]1([c]%44([c]%48([c]%49([c]%501C)C)C)C)C)[OH]C)cc%43)([c]1([c]%36([c]%40([c]%41([c]%421C)C)C)C)C)OC%35=[O][Rh]16%35%36%34([OH2])[c]%34([c]1([c]6([c]%35([c]%36%34C)C)C)C)C)([OH]C)[c]1([c]%33([c]%37([c]%38([c]%391C)C)C)C)C)cc%32)([O]=C%28O[Rh]16%28%32%27([c]%27([c]%32([c]%28([c]6([c]1%27C)C)C)C)C)[OH2])[c]1([c]%26([c]%29([c]%30([c]%311C)C)C)C)C)cc%25)(OC%17=[O][Rh]16%17%25%16([c]%16([c]1([c]6([c]%17([c]%25%16C)C)C)C)C)[OH2])[c]1([c]%18([c]%22([c]%23([c]%241C)C)C)C)C)([c]1([c]%15([c]%19([c]%20([c]%211C)C)C)C)C)[OH]C)cc%14)([c]1([c]7([c]%11([c]%12([c]%131C)C)C)C)C)OC5=[O][Rh]15674([OH2])[c]4([c]1([c]5([c]6([c]74C)C)C)C)C)([OH]C)[c]1([c]3([c]8([c]9([c]%101C)C)C)C)C)cc2.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.OC.OC.OC.O.CO.CO.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.OC.OC.OC.OC.OC.O
Title of publication	Octadecanuclear Macrocycles and Nonanuclear Bowl-Shaped Structures Based on Two Analogous Pyridyl-Substituted Imidazole-4,5-dicarboxylate Ligands.
Authors of publication	Zhang, Ying-Ying; Shen, Xu-Yu; Weng, Lin-Hong; Jin, Guo-Xin
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	44
Pages of publication	15521 - 15524
a	15.839 ± 0.004 Å
b	25.104 ± 0.005 Å
c	25.353 ± 0.005 Å
α	70.598 ± 0.003°
β	88.362 ± 0.003°
γ	89.674 ± 0.003°
Cell volume	9504 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2
Residual factor for significantly intense reflections	0.1237
Weighted residual factors for significantly intense reflections	0.3392
Weighted residual factors for all reflections included in the refinement	0.383
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
179030 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122867.cif
127048	2014-11-12	cif/ Updating files of 4122867, 4122868, 4122869, 4122870, 4122871, 4122872 Original log message: Adding full bibliography for 4122867--4122872.cif.	4122867.cif
126032	2014-10-30	cif/ Adding structures of 4122867, 4122868, 4122869, 4122870, 4122871, 4122872 via cif-deposit CGI script.	4122867.cif