Supramolecular Chromotropism of the Crystalline Phases of 4,5,6,7-Tetrafluorobenzo-2,1,3-telluradiazole
Anthony F. Cozzolino; Pamela S. Whitfield; Ignacio Vargas-Baca; Journal of the American Chemical Society 132 (2010) 17265–17270; doi:10.1021/ja107252f

data_4103621
_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, C5 H5 N'
_chemical_formula_sum            'C11 H5 F4 N3 Te'
_chemical_formula_weight         382.78
_chemical_name_common
'4,5,6,7-tetrafluorobenzo-2,1,3-telluradiazole pyridine solvate'
_chemical_name_systematic
'4,5,6,7-tetrafluorobenzo-2,1,3-telluradiazole pyridine solvate'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.644(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.423(2)
_cell_length_b                   10.807(4)
_cell_length_c                   20.081(7)
_cell_measurement_reflns_used    985
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.638
_cell_measurement_theta_min      2.141
_cell_volume                     1175.6(7)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'WINGX (Farrugia, 1999)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14325
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.14
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.570
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995) & SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             720
_exptl_crystal_recrystallization_method pyridine
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                1792
_reflns_number_total             2715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107252f_si_004.cif
_cod_data_source_block           6pyridine
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4103621