Thermal and Photoreductive Elimination from the Tellurium Center of π-Conjugated Tellurophenes
Elisa I. Carrera; Theresa M. McCormick; Marius J. Kapp; Alan J. Lough; Dwight S. Seferos; Inorganic Chemistry 52 (2013) 13779–13790; doi:10.1021/ic402485d

data_4336941
_publ_section_title
;
 Thermal and Photoreductive Elimination from the Tellurium Center of
 \p-Conjugated Tellurophenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13779
_journal_page_last               13790
_journal_paper_doi               10.1021/ic402485d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C16 H12 Cl2 Te'
_chemical_formula_sum            'C16 H12 Cl2 Te'
_chemical_formula_weight         402.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.086(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4877(3)
_cell_length_b                   21.0835(9)
_cell_length_c                   9.3737(4)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      66.58
_cell_measurement_theta_min      4.19
_cell_volume                     1478.82(11)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17814
_diffrn_reflns_point_group_measured_fraction_full 0.677
_diffrn_reflns_point_group_measured_fraction_max 0.690
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.717
_diffrn_reflns_theta_min         2.095
_diffrn_source                   'Bruker ImuS'
_exptl_absorpt_coefficient_mu    19.049
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.015(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3611
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.2937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0613
_reflns_Friedel_coverage         0.412
_reflns_Friedel_fraction_full    0.397
_reflns_Friedel_fraction_max     0.405
_reflns_number_gt                3533
_reflns_number_total             3611
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic402485d_si_002.cif
_cod_data_source_block           d13122
_cod_database_code               4336941
_shelx_estimated_absorpt_t_min   0.151
_shelx_estimated_absorpt_t_max   0.763
_shelxl_version_number           2013-3