Ultrahigh electron-deficient pyrrolo-acenaphtho-pyridazine-dione based donor‒acceptor conjugated polymers for electrochromic applications
Cho, Ching Mui; Ye, Qun; Neo, Wei Teng; Lin, Tingting; Lu, Xuehong; Xu, Jianwei; Polym. Chem. 6 (2015) 7570–; doi:10.1039/C5PY01129A

data_1529504
_publ_section_title
;
 Ultrahigh electron-deficient pyrrolo-acenaphtho-pyridazine-dione based
 donor--acceptor conjugated polymers for electrochromic applications
;
_journal_issue                   43
_journal_name_full               'Polym. Chem.'
_journal_page_first              7570
_journal_paper_doi               10.1039/C5PY01129A
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C30 H21 Br2 N3 O2 S2'
_chemical_formula_sum            'C30 H21 Br2 N3 O2 S2'
_chemical_formula_weight         679.44
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-07-19 deposited with the CCDC.
2015-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.587(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2952(4)
_cell_length_b                   20.7323(9)
_cell_length_c                   22.0577(10)
_cell_measurement_reflns_used    6202
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.230
_cell_measurement_theta_min      2.949
_cell_volume                     3728.9(3)
_computing_cell_refinement
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_collection       'APEX v2014.11.0'
_computing_data_reduction        'Saint, APEX v2014.11.0.'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX v2014.11.0.'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Sir 2014'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.628
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9028
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         54.230
_diffrn_reflns_theta_min         2.949
_exptl_absorpt_coefficient_mu    4.010
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         4225
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1491P)^2^+13.7842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3419
_reflns_number_total             4225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5py01129a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1529504--1529505.cif.'
_cod_database_code               1529504
_shelx_estimated_absorpt_t_min   0.536
_shelx_estimated_absorpt_t_max   0.695
_shelxl_version_number           2014/6
_shelx_res_checksum              6513