Crystallography Open Database

Information card for entry 2206160

2206159 << 2206160 >> 2206161

Preview

Coordinates	2206160.cif
Structure factors	2206160.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	[N,N'-Diphenylureato(2-)][phthalocyaninato(2-)]titanium(IV)
Formula	C45 H26 N10 O Ti
Calculated formula	C45 H26 N10 O Ti
SMILES	C12=NC3c4ccccc4C4=NC5=c6ccccc6=C6N=C7c8ccccc8C8N=C(c9c1cccc9)N2[Ti]1(N(c2ccccc2)C(=O)N1c1ccccc1)([N]7=8)(N56)[N]=34
Title of publication	[<i>N</i>,<i>N</i>'-Diphenylureato(2{-})][phthalocyaninato(2{-})]titanium(IV)
Authors of publication	Darwish, Wael; Harms, Klaus; Sundermeyer, Jörg
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	7
Pages of publication	m1280 - m1282
a	11.8342 ± 0.001 Å
b	26.0933 ± 0.0019 Å
c	12.4701 ± 0.0011 Å
α	90°
β	116.845 ± 0.006°
γ	90°
Cell volume	3435.7 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	0.804
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
180981 (current)	2016-04-03	hkl/2/20/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20/61.	2206160.cif 2206160.hkl
176774	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20.	2206160.cif 2206160.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2206160.cif 2206160.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.	2206160.cif 2206160.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2206160.cif 2206160.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2206160.cif 2206160.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2206160.cif 2206160.hkl
26025	2011-09-16	hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data.	2206160.cif 2206160.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2206160.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2206160.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	2206160.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2206160.cif