Crystallography Open Database

Information card for entry 2018057

2018056 << 2018057 >> 2018058

Preview

Coordinates	2018057.cif
Structure factors	2018057.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	di-μ-iodido-1:1'κ^4^<i>I</i>-bis[tri-μ~3~-imido-1:2:3κ^3^<i>N</i>; 1:2:4κ^3^<i>N</i>;1:3:4κ^3^<i>N</i>-μ~3~-nitrido-2:3:4κ^3^<i>N</i>- tris[2,3,4(η^5^)-pentamethylcyclopentadienyl](pyridine-1κ<i>N</i>)- <i>tetrahedro</i>-potassiumtrititanium(IV)]
Formula	C70 H106 I2 K2 N10 Ti6
Calculated formula	C70 H106 I2 K2 N10 Ti6
SMILES	[I-].[K]12([n]3ccccc3)[NH]3[Ti]45678(N9[Ti]3%10%11%12%13([c]3([c]%10([c]%11([c]%12([c]3%13C)C)C)C)C)[NH]1[Ti]13%10%119([c]9([c]1([c]3([c]%10([c]9%11C)C)C)C)C)[NH]26)[c]1([c]7([c]8([c]4([c]51C)C)C)C)C
Title of publication	A new double-cube nitride complex containing titanium and potassium
Authors of publication	Martín, Avelino; Mena, Miguel; Pérez-Redondo, Adrián; Yélamos, Carlos
Journal of publication	Acta Crystallographica Section C
Year of publication	2011
Journal volume	67
Journal issue	5
Pages of publication	m157 - m159
a	11.298 ± 0.002 Å
b	11.346 ± 0.002 Å
c	18.391 ± 0.003 Å
α	101.66 ± 0.01°
β	93.46 ± 0.01°
γ	115.55 ± 0.01°
Cell volume	2053.8 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0895
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180849 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/80.	2018057.cif 2018057.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018057.cif 2018057.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018057.cif 2018057.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2018057.cif 2018057.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2018057.cif 2018057.hkl
22560	2011-07-04	hkl/ Adding Fobs files for the recent IUCr data deposition.	2018057.cif 2018057.hkl
20028	2011-06-03	../uploads/cif-deposit/cod/cif Adding structures of 2018057 via cif-deposit CGI script.	2018057.cif