Crystallography Open Database

Information card for entry 4082786

Preview

Coordinates	4082786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C180 H178 Cu2 F36 N18 O24 P4 Rh4 S4
Calculated formula	C168 H152 Cu2 F36 N16 O22 P4 Rh4 S4
SMILES	c12c3c4c5c(c6c3c(O[Rh]3789([n]%10ccc(c%11cc%12[n]%13c(c%11)c%11[n](cccc%11)[Cu]%11%14%13([n]%13ccccc%13c%13[n]%11c(cc(c%13)c%11cc[n](cc%11)[Rh]%11%13%15%16%17(Oc%18c%19c(c%20ccccc%20c%20O[Rh]%21%22%23%24([n]%25ccc(c%26cc%27[n]%28c(c%26)c%26[n](cccc%26)[Cu]%26%29%28([n]%28ccccc%28c%28cc(c%30cc[n]([Rh]%31%32%33%34(O1)(O4)[c]1([c]%31([c]%32([c]%33([c]%341C)C)C)C)C)cc%30)cc([n]%26%28)c1[n]%29cccc1)[n]1ccccc%271)cc%25)(Oc(c%19%20)c1ccccc%181)[c]1([c]%24([c]%23([c]%22([c]%211C)C)C)C)C)O%11)[c]1([c]%17([c]%16([c]%15([c]%131C)C)C)C)C)c1[n]%14cccc1)[n]1ccccc%121)cc%10)(O6)[c]1([c]9(C)[c]8(C)[c]7([c]31C)C)C)c1ccccc21)cccc5.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[O-]S(=O)(=O)C(F)(F)F.O=S(=O)(C(F)(F)F)[O-].CCOCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=S(=O)([O-])C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.CCOCC
Title of publication	Box-like Heterometallic Macrocycles Derived from Bis-Terpyridine Metalloligands
Authors of publication	Liu, Jing-Jing; Lin, Yue-Jian; Jin, Guo-Xin
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	5
Pages of publication	1283
a	16.1031 ± 0.0004 Å
b	29.3824 ± 0.0007 Å
c	20.8407 ± 0.0005 Å
α	90°
β	104.076 ± 0.001°
γ	90°
Cell volume	9564.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1143
Residual factor for significantly intense reflections	0.0905
Weighted residual factors for significantly intense reflections	0.2472
Weighted residual factors for all reflections included in the refinement	0.269
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178716 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/27.	4082786.cif
108255	2014-03-29	cif/ Adding structures of 4082780, 4082781, 4082782, 4082783, 4082784, 4082785, 4082786, 4082787 via cif-deposit CGI script.	4082786.cif