Crystallography Open Database

Information card for entry 1540023

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Coordinates	1540023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C625 H509 B25 Cd12 F142 N145 O3 P7 Ru4
Calculated formula	C625 H507 B5 Cd12 F26 N145 O3 P Ru4
SMILES	[Cd]12345[n]6c(cccc6)c6[n]1n(cc6)Cc1ccc(cc1)Cn1[n]6[Ru]789([n]%10c(cccc%10)c%10[n]7n(cc%10)Cc7ccc(cc7)Cn7[n]%10[Cd]%11%12%13([n]%14c(cccc%14)c%10cc7)[n]7c(cccc7)c7[n]%11n(cc7)Cc7ccc(Cn%10[n]%11[Cd]%14%15%16([n]%17c(cccc%17)c%17[n]%14n(cc%17)Cc%14ccc(Cn%17[n]%18[Ru]%19%20%21([n]%22c(cccc%22)c%18cc%17)[n]%17c(cccc%17)c%17[n]%19n(cc%17)Cc%17ccc(cc%17)Cn%17[n]%18[Cd]%19%22%23([n]%24c(cccc%24)c%24[n]%19n(cc%24)Cc%19ccc(Cn%24[n]%25[Cd]%26%27([n]%28c(cccc%28)c%28[n]%26n(cc%28)Cc%26ccc(Cn%28[n]%29[Cd]%30%31([n]%32c(cccc%32)c%29cc%28)([n]%28c(cccc%28)c%28[n]%30n(cc%28)Cc%28ccc(Cn%29[n]%30[Ru]%32%33%34([n]%35c(cccc%35)c%35[n]%32n(cc%35)Cc%32ccc(cc%32)Cn%32[n]%35[Cd]%36%37%38([n]%39c(cccc%39)c%35cc%32)[n]%32c(cccc%32)c%32[n]%36n(cc%32)Cc%32ccc(Cn%35[n]%36[Cd]%39%40([n]%41c(cccc%41)c%36cc%35)([n]%35c(cccc%35)c%35[n]%39n(cc%35)Cc%35ccc(Cn%36[n]%39[Cd]%41%42([n]%43c(cccc%43)c%39cc%36)([n]%36c(cccc%36)c%36[n]%41n(cc%36)Cc%36ccc(Cn%39[n]%38c(c%38[n]%37cccc%38)cc%39)c%37c%36cccc%37)[n]%36c(cccc%36)c%36[n]%42n(cc%36)Cc%36ccc(Cn%37[n]%21c(c%21[n]%20cccc%21)cc%37)cc%36)c%20c%35cccc%20)[n]%20c(cccc%20)c%20[n]%40n(cc%20)Cc%20ccc(Cn%21[n]%35[Ru]%36%37([n]%38c(cccc%38)c%38[n]%36n(cc%38)Cc%36ccc(cc%36)Cn%36[n]%38[Cd]%39%40([n]%41c(cccc%41)c%41[n]%39n(cc%41)Cc%39ccc(Cn%41[n]%42[Cd]%43%44([n]%45c(cccc%45)c%45[n]%43n(cc%45)Cc%43ccc(Cn%45[n]3c(c3[n]2cccc3)cc%45)c2c%43cccc2)([n]2c(cccc2)c%42cc%41)[n]2c(cccc2)c2[n]%44n(cc2)Cc2ccc(cc2)Cn2[n]%34c(c3[n]%33cccc3)cc2)c2c%39cccc2)([n]2c(cccc2)c2[n]%40n(cc2)Cc2ccc(Cn3[n]5c(c5[n]4cccc5)cc3)c3c2cccc3)[n]2ccccc2c%38cc%36)([n]2c(cccc2)c%35cc%21)[n]2c(cccc2)c2[n]%37n(cc2)Cc2ccc(cc2)Cn2[n]3[Cd]45([n]%21c(cccc%21)c%21[n]4n(cc%21)Cc4ccc(Cn%21[n]%13c(c%13[n]%12cccc%13)cc%21)c%12c4cccc%12)([n]4c(cccc4)c4[n]5n(cc4)Cc4ccc(Cn5[n]%16c(c%12[n]%15cccc%12)cc5)c5c4cccc5)[n]4c(cccc4)c3cc2)cc%20)c2c%32cccc2)[n]2c(cccc2)c%30cc%29)cc%28)[n]2c(cccc2)c2[n]%31n(cc2)Cc2ccc(Cn3[n]%23c(c4[n]%22cccc4)cc3)c3c2cccc3)c2c%26cccc2)([n]2c(cccc2)c%25cc%24)[n]2c(cccc2)c2[n]%27n(cc2)Cc2ccc(Cn3[n]9c(c4[n]8cccc4)cc3)cc2)c2c%19cccc2)[n]2c(cccc2)c%18cc%17)cc%14)[n]2c(cccc2)c%11cc%10)c2c7cccc2)[n]2c(cccc2)c6cc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N(=O)(=O)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.[B](F)(F)(F)[F-]
Title of publication	Imposing control on self-assembly: rational design and synthesis of a mixed-metal, mixed-ligand coordination cage containing four types of component
Authors of publication	Metherell, Alexander J.; Ward, Michael D.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	910
a	30.518 ± 0.002 Å
b	31.449 ± 0.002 Å
c	54.722 ± 0.004 Å
α	81.113 ± 0.004°
β	76.27 ± 0.004°
γ	68.114 ± 0.004°
Cell volume	47215 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2488
Residual factor for significantly intense reflections	0.1639
Weighted residual factors for significantly intense reflections	0.3963
Weighted residual factors for all reflections included in the refinement	0.4363
Goodness-of-fit parameter for all reflections included in the refinement	1.251
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
175912 (current)	2016-02-04	cif/ Updating files of 1540023 Original log message: Adding full bibliography for 1540023.cif.	1540023.cif
169162	2015-10-15	cif/ Adding structures of 1540023 via cif-deposit CGI script.	1540023.cif