Crystallography Open Database

Information card for entry 7009169

Preview

Coordinates	7009169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.5 H29 Cl N6 O Tl4
Calculated formula	C30.5 H29 Cl N6 O Tl4
Title of publication	Novel pyrazolate coordination modes and unusual Tl · · · Tl or Tl-π-(phenyl) interactions in the crystal structures of [{Tl3(Ph2pz)3}n], [{Tl4(Ph2pz)4}n], [{Tl4(Ph2pz)3(OH)}2] and [{Tl4(MePhpz)3(OH)}n] (Ph2pz = 3,5-diphenylpyrazolate; MePhpz = 3-methyl-5-phenylpyrazolate)
Authors of publication	Deacon, Glen B.; Delbridge, Ewan E.; Forsyth, Craig M.; Skelton, Brian W.; White, Allan H.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	5
Pages of publication	745
a	7.331 ± 0.001 Å
b	26.592 ± 0.005 Å
c	18.044 ± 0.003 Å
α	90°
β	97.516 ± 0.003°
γ	90°
Cell volume	3487.4 ± 1 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.067
Weighted residual factors for all reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections	1.782
Goodness-of-fit parameter for all reflections included in the refinement	1.936
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7009169.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009169.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009169.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009169.cif