Regio- and Stereoselective Polymerization of Diynes with Inorganic Comonomer: A Facile Strategy to Conjugated Poly(p-arylene dihalodiene)s with Processability and Postfunctionalizability
Gao, Qingqing; Qiu, Zijie; Elsegood, Mark R. J.; Chen, Ming; Wang, Jianguo; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Tang, Ben Zhong; Macromolecules 51 (2018) 3497–; doi:10.1021/acs.macromol.8b00435

data_1552836
_publ_section_title
;
 Regio- and Stereoselective Polymerization of Diynes with Inorganic
 Comonomer: A Facile Strategy to Conjugated Poly(p-arylene dihalodiene)s
 with Processability and Postfunctionalizability
;
_journal_issue                   9
_journal_name_full               Macromolecules
_journal_page_first              3497
_journal_paper_doi               10.1021/acs.macromol.8b00435
_journal_volume                  51
_journal_year                    2018
_chemical_formula_moiety         'C16 H12 Br2'
_chemical_formula_sum            'C16 H12 Br2'
_chemical_formula_weight         364.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                73.731(3)
_cell_angle_beta                 85.809(3)
_cell_angle_gamma                80.334(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3044(14)
_cell_length_b                   9.3370(15)
_cell_length_c                   9.3521(16)
_cell_measurement_reflns_used    3366
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.30
_cell_measurement_theta_min      2.30
_cell_volume                     686.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Bruker APEX 2 CCD area detector diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11004
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.532
_diffrn_reflns_theta_min         2.269
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.887
_exptl_absorpt_correction_T_max  0.386
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2012/1, Sheldrick, G.M., (2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.820
_exptl_crystal_size_mid          0.510
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0367(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         4143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0281P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3063
_reflns_number_total             4143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma8b00435_si_002.cif
_cod_data_source_block           3
_cod_database_code               1552836
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.086
_shelx_estimated_absorpt_t_max   0.386
_shelx_res_checksum              58961
_shelx_hkl_checksum              85939