Crystallography Open Database

Information card for entry 7017218

Preview

Coordinates	7017218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C186 H162 B8 F32 N42 Ni4 O12
Calculated formula	C186 H162 B6 F24 N42 Ni4 O12
SMILES	[Ni]12345[n]6c(cccc6)c6[n]1n(cc6)Cc1cc(ccc1)c1cc(Cn6[n]7[Ni]89%10([n]%11c(cccc%11)c7cc6)[n]6c(cccc6)c6[n]8n(cc6)Cc6cc(ccc6)c6cc(Cn7[n]8[Ni]%11%12([n]%13c(cccc%13)c%13[n]%11n(cc%13)Cc%11cc(c%13cc(Cn%14[n]3c(c3[n]2cccc3)cc%14)ccc%13)ccc%11)([n]2c(cccc2)c8cc7)[n]2c(cccc2)c2[n]%12n(cc2)Cc2cc(ccc2)c2cc(Cn3[n]7[Ni]8%11([n]%12c(cccc%12)c%12[n]8n(cc%12)Cc8cc(c%12cc(Cn%13[n]5c(c5[n]4cccc5)cc%13)ccc%12)ccc8)([n]4c(cccc4)c4[n]%11n(cc4)Cc4cc(c5cc(Cn8[n]%10c(c%10[n]9cccc%10)cc8)ccc5)ccc4)[n]4c(cccc4)c7cc3)ccc2)ccc6)ccc1.[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-].[B](F)(F)(F)[F-].O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C
Title of publication	Structures, host-guest chemistry and mechanism of stepwise self-assembly of M(4)L(6) tetrahedral cage complexes.
Authors of publication	Hall, Benjamin R.; Manck, Lauren E.; Tidmarsh, Ian S.; Stephenson, Andrew; Taylor, Brian F.; Blaikie, Emma J.; Griend, Douglas A Vander; Ward, Michael D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	45
Pages of publication	12132 - 12145
a	37.1159 ± 0.0012 Å
b	37.0889 ± 0.0011 Å
c	37.974 ± 0.0012 Å
α	90°
β	118.119 ± 0.002°
γ	90°
Cell volume	46105 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.1514
Residual factor for significantly intense reflections	0.131
Weighted residual factors for significantly intense reflections	0.3904
Weighted residual factors for all reflections included in the refinement	0.4095
Goodness-of-fit parameter for all reflections included in the refinement	1.705
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
179876 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/72.	7017218.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7017218.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7017218.cif
31273	2011-12-13	../uploads/cif-deposit/cod/cif Adding structures of 7017213, 7017214, 7017215, 7017216, 7017217, 7017218 via cif-deposit CGI script.	7017218.cif