Synthesis and optoelectronic properties of radical conjugated polyfluorenes.
Cheng, Susan; Battaglia, Alicia M.; Imperiale, Christian J.; Lough, Alan; Wilson, Mark W. B.; Seferos, Dwight S.; Chemical communications (Cambridge, England) 58 (2022) 8630–8633; doi:10.1039/d2cc02406c

data_7130450
_publ_section_title
;
 Synthesis and optoelectronic properties of radical conjugated
 polyfluorenes.
;
_journal_issue                   62
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8630
_journal_page_last               8633
_journal_paper_doi               10.1039/d2cc02406c
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C27 H26 Br2 O'
_chemical_formula_sum            'C27 H26 Br2 O'
_chemical_formula_weight         526.30
_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     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-23 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                98.128(4)
_cell_angle_beta                 96.785(4)
_cell_angle_gamma                99.935(4)
_cell_formula_units_Z            2
_cell_length_a                   5.9449(9)
_cell_length_b                   11.5815(17)
_cell_length_c                   17.349(2)
_cell_measurement_reflns_used    6329
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.33
_cell_volume                     1152.3(3)
_computing_cell_refinement       APEX4
_computing_data_collection       'APEX4 (Bruker AXS, 2021)'
_computing_data_reduction        APEX4
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOS PHOTON II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_min         1.999
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_exptl_absorpt_coefficient_mu    3.534
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       Shard
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0211P)^2^+2.4136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3679
_reflns_number_total             5248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02406c2.cif
_cod_data_source_block           d21120_a
_cod_database_code               7130450
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.497
_shelx_estimated_absorpt_t_max   0.933
_shelx_res_checksum              48143
_shelx_hkl_checksum              26025