Crystallography Open Database

Information card for entry 7011395

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Coordinates	7011395.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{sodium[2.2.2]cryptate}{carborane}tris{Ni(TMTAA)}
Chemical name	{sodium 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane} {carbadodecaborane(12)}tris-{5,7,12,14-tetramethyldibenzo[b,i]-1,4,8,11, tetraazacyclotetrdecinenickel(II)}
Formula	C85 H114 B11 N14 Na Ni3 O6
Calculated formula	C84.96 H114 B11.04 N14 Na Ni3 O6
SMILES	[CH]1234[BH]567[BH]89%10[BH]%11%126[BH]615[BH]15%12[BH]%12%13%14[BH]8%111[BH]19%13[BH]2%12([BH]37%101)[BH]465%14.c12ccccc1[N]1=C(C)C=C(N3c4c(cccc4)N4[Ni]13[N]2=C(C)C=C4C)C.[Ni]123[N]4=C(C)C=C(C)N3c3ccccc3[N]2=C(C=C(C)N1c1c4cccc1)C.[Ni]123[N]4=C(C)C=C(C)N3c3ccccc3[N]2=C(C=C(C)N1c1c4cccc1)C.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[Na]1235678
Title of publication	Mineralomimetic host‒guest chemistry: the encapsulation of [M+⊂[2.2.2]cryptate] (M = Na, K) by saddle shaped Ni(II) macrocycles
Authors of publication	Michaele J. Hardie; Nino Malic; Colin L. Raston
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2002
Journal issue	3
Pages of publication	295 - 296
a	18.048 ± 0.0001 Å
b	18.048 ± 0.0001 Å
c	45.4396 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	12818.1 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0676
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179817 (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 7/01/13.	7011395.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	7011395.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011395.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011395.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011395.cif