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_7124421
_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         'C13 H14 Te'
_chemical_formula_sum            'C13 H14 Te'
_chemical_formula_weight         297.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.1429(5)
_cell_length_b                   8.1178(5)
_cell_length_c                   31.1553(18)
_cell_measurement_reflns_used    6265
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.62
_cell_volume                     2312.4(2)
_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 0.998
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            19073
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.583
_exptl_absorpt_coefficient_mu    2.532
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.5244
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2016/2 (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.069
_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     149
_refine_ls_number_reflns         2658
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0382P)^2^+1.7401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2173
_reflns_number_total             2658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07512g3.cif
_cod_data_source_block           riv1784
_cod_database_code               7124421
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.424
_shelx_estimated_absorpt_t_max   0.910
_shelx_res_checksum              75752