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_4103620
_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'
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.259(5)
_cell_angle_beta                 85.096(5)
_cell_angle_gamma                89.960(5)
_cell_formula_units_Z            8
_cell_length_a                   7.972(2)
_cell_length_b                   7.973(2)
_cell_length_c                   22.773(6)
_cell_measurement_reflns_used    1640
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.994
_cell_measurement_theta_min      3.604
_cell_volume                     1437.2(6)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1443
_diffrn_reflns_av_sigmaI/netI    0.1867
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14339
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.80
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.160
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995) & SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_recrystallization_method 'static vacuum sublimation'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         4886
_refine_ls_number_restraints     428
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.001
_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          0.1388
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                2755
_reflns_number_total             4886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107252f_si_002.cif
_cod_data_source_block           alpha6
_cod_original_cell_volume        1437.3(7)
_cod_database_code               4103620