Crystallography Open Database

Information card for entry 4082781

Preview

Coordinates	4082781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C200 H238 F48 Ir4 N26 O22 Sb8 Zn2
Calculated formula	C172 H164 F48 Ir4 N20 O10 Sb8 Zn2
SMILES	c12c3c4c5ccccc5c5c3c(c3c2cccc3)O[Ir]2367([n]8ccc(c9cc%10[n]%11c(c9)c9[n](cccc9)[Zn]9%12%11([n]%11ccccc%11c%11[n]9c(cc(c%11)c9cc[n](cc9)[Ir]9%11%13%14%15(Oc%16c%17c(c%18ccccc%18c%18O[Ir]%19%20%21%22(Oc(c%17%18)c%17ccccc%16%17)([n]%16ccc(c%17cc%18[n]%23c(c%17)c%17[n](cccc%17)[Zn]%17%24%23([n]%23ccccc%23c%23[n]%17c(cc(c%23)c%17cc[n](cc%17)[Ir]%17%23%25%26(O1)(O4)[c]1([c]%17([c]%23([c]%25([c]%261C)C)C)C)C)c1[n]%24cccc1)[n]1ccccc%181)cc%16)[c]1([c]%19([c]%20([c]%21([c]%221C)C)C)C)C)O9)[c]1([c]%11([c]%13([c]%14([c]%151C)C)C)C)C)c1[n]%12cccc1)[n]1ccccc%101)cc8)(O5)[c]1([c]2([c]3([c]6([c]71C)C)C)C)C.F[Sb](F)(F)(F)([F-])F.[F-][Sb](F)(F)(F)(F)F.N#CC.O(CC)CC.C(#N)C.[F-][Sb](F)(F)(F)(F)F.F[Sb]([F-])(F)(F)(F)F.F[Sb](F)(F)(F)(F)[F-].[F-][Sb](F)(F)(F)(F)F.N#CC.O(CC)CC.C(#N)C.[F-][Sb](F)(F)(F)(F)F.F[Sb](F)(F)(F)(F)[F-]
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	17.5442 ± 0.0018 Å
b	26.968 ± 0.003 Å
c	25.609 ± 0.003 Å
α	90°
β	108.671 ± 0.002°
γ	90°
Cell volume	11479 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1715
Residual factor for significantly intense reflections	0.1152
Weighted residual factors for significantly intense reflections	0.3143
Weighted residual factors for all reflections included in the refinement	0.3425
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
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.	4082781.cif
108255	2014-03-29	cif/ Adding structures of 4082780, 4082781, 4082782, 4082783, 4082784, 4082785, 4082786, 4082787 via cif-deposit CGI script.	4082781.cif