Rapid Access to (Cycloalkyl)tellurophenes Oligomer Mixtures and the First Poly(3-aryltellurophene)
Tavares Luppi, Bruno; McDonald, Robert; Ferguson, Michael J.; Sang, Lingzi; Rivard, Eric; Chemical Communications  (2019) –; doi:10.1039/C9CC07512G

data_7124422
_publ_section_title
;
 Rapid Access to (Cycloalkyl)tellurophenes Oligomer Mixtures and the First
 Poly(3-aryltellurophene)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07512G
_journal_year                    2019
_chemical_formula_moiety         'C7 H6 I2 Te'
_chemical_formula_sum            'C7 H6 I2 Te'
_chemical_formula_weight         471.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-27 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.5674(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4859(6)
_cell_length_b                   4.5525(2)
_cell_length_c                   17.4405(8)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.21
_cell_volume                     974.54(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'DIRDIF-2008 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8738
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         1.855
_exptl_absorpt_coefficient_mu    9.319
_exptl_absorpt_correction_T_max  0.7025
_exptl_absorpt_correction_T_min  0.1288
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2016/2 (Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.214
_exptl_crystal_description       fragment
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+1.0318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2278
_reflns_number_total             2413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07512g3.cif
_cod_data_source_block           riv1770
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7124422
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.112
_shelx_estimated_absorpt_t_max   0.633
_shelx_res_checksum              36484