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#$Date: 2016-03-21 17:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178782 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/36/4103653.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4103653
loop_
_publ_author_name
'Anthony F. Cozzolino'
'Pamela S. Whitfield'
'Ignacio Vargas-Baca'
_publ_contact_author_address
;Department of Chemistry
McMaster University
1280 Main St. W.
Hamilton, ON
L8S4M1
;
_publ_contact_author_email       vargas@chemistry.mcmaster.ca
_publ_contact_author_fax         1(905)5222509
_publ_contact_author_name        'Professor Ignacio Vargas-Baca'
_publ_contact_author_phone       1(905)5259140x23497
_publ_section_title
;
 Supramolecular Chromotropism of the Crystalline Phases of
 4,5,6,7-Tetrafluorobenzo-2,1,3-telluradiazole
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17265
_journal_page_last               17270
_journal_paper_doi               10.1021/ja107252f
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C6 F4 N2 Te'
_chemical_formula_sum            'C6 F4 N2 Te'
_chemical_formula_weight         303.68
_chemical_name_common            4,5,6,7-tetrafluorobenzo-2,1,3-telluradiazole
_chemical_name_systematic        4,5,6,7-tetrafluorobenzo-2,1,3-telluradiazole
_chemical_properties_physical
'air-sensitive, moisture-sensitive, thermochromic'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.2089(78)
_cell_angle_beta                 89.8747(62)
_cell_angle_gamma                90.0009(22)
_cell_formula_units_Z            2
_cell_length_a                   3.966833(86)
_cell_length_b                   11.54303(61)
_cell_length_c                   7.99022(40)
_cell_volume                     365.86(3)
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      84
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540560
_exptl_crystal_colour            yellow
_exptl_crystal_description       powder
_exptl_crystal_recrystallization_method 'dynamic vacuum sublimation'
_cod_data_source_file            ja107252f_si_003.cif
_cod_data_source_block           beta6
_cod_original_cell_volume        365.863(33)
_cod_database_code               4103653
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.83420(21) 0.17292(12) 0.66811(51) 1 4.56(17)
C2 C 0 0.84209(24) 0.179613(94) 0.84497(52) 1 4.56(17)
C3 C 0 0.99338(30) 0.27924(13) 0.92478(55) 1 4.56(17)
C4 C 0 1.12481(42) 0.36454(14) 0.83752(44) 1 4.56(17)
C5 C 0 1.11025(53) 0.35345(24) 0.65764(47) 1 4.56(17)
C6 C 0 0.97000(63) 0.26111(36) 0.59050(79) 1 4.56(17)
N1 N 0 0.70070(31) 0.08393(17) 0.57803(53) 1 3.89(46)
N2 N 0 0.71370(74) 0.09284(60) 0.9406(17) 1 3.89(46)
Te1 Te 0 0.53362(45) -0.02581(16) 0.75326(61) 1 1.3707(19)
F1 F 0 0.9669(22) 0.2984(14) 1.09391(70) 1 3.12(15)
F2 F 0 1.2319(18) 0.46451(52) 0.9142(10) 1 3.12(15)
F3 F 0 1.2632(26) 0.44279(60) 0.57379(96) 1 3.12(15)
F4 F 0 1.0063(48) 0.2731(11) 0.42059(89) 1 3.12(15)
