Crystallography Open Database

Information card for entry 1548651

Preview

Coordinates	1548651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C250.5 H168.5 B5 Co6 F41 N47 O21.25 S7
Calculated formula	C247.5 H168.5 B5 Co6 F32 N47 O12.25 S4
SMILES	[Co]12345[n]6cccc7ccc8ccc([n]1c8c67)C=[N]2c1ccc(N2c6ccc([N]7[Co]89%10([n]%11cccc%12ccc%13ccc([n]8c%13c%11%12)C=[N]9c8ccc(N9c%11ccc([N]%12[Co]%13%14%15([n]%16cccc%17ccc%18ccc([n]%13c%18c%16%17)C=%12)[n]%12cccc%13ccc%16ccc([n]%14c%16c%12%13)C=[N]%15c%12ccc(N(c%13ccc([N]%14[Co]%15%16%17([n]%18cccc%19ccc%20ccc([n]%15c%20c%18%19)C=[N]%16c%15ccc(N(c%16ccc([N]%18[Co]%19%20%21([n]%22cccc%23ccc%24ccc([n]%19c%24c%22%23)C=[N]%20c%19ccc2cc%19)[n]2cccc%19ccc%20ccc([n]%21c%20c2%19)C=%18)cc%16)c2ccc([N]%16[Co]%18%19%20([n]%21cccc%22ccc%23ccc([n]%18c%23c%21%22)C=[N]%19c%18ccc9cc%18)[n]9cccc%18ccc%19ccc([n]%20c%19c9%18)C=%16)cc2)cc%15)[n]2cccc9ccc%15ccc([n]%17c%15c29)C=%14)cc%13)c2ccc([N]5=Cc5[n]4c4c(ccc9ccc[n]3c49)cc5)cc2)cc%12)cc%11)cc8)[n]2cccc3ccc4c([n]%10c(cc4)C=7)c23)cc6)cc1.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.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O(C(C)C)C(C)C.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
Title of publication	Quantified structural speciation in self-sorted CoII6L<sub>4</sub> cage systems.
Authors of publication	Rizzuto, Felix J.; Kieffer, Marion; Nitschke, Jonathan R.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	7
Pages of publication	1925 - 1930
a	21.2508 ± 0.0003 Å
b	21.6182 ± 0.0002 Å
c	39.5929 ± 0.0004 Å
α	93.208 ± 0.001°
β	101.624 ± 0.001°
γ	118.521 ± 0.001°
Cell volume	15407.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1226
Residual factor for significantly intense reflections	0.1132
Weighted residual factors for significantly intense reflections	0.27
Weighted residual factors for all reflections included in the refinement	0.2782
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228787 (current)	2019-11-17	cif/ Updating files of 1548651, 1548652 Original log message: Adding full bibliography for 1548651--1548652.cif.	1548651.cif
205055	2018-01-11	cif/ Adding structures of 1548651, 1548652 via cif-deposit CGI script.	1548651.cif