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_1529505
_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 O4'
_chemical_formula_sum            'C30 H21 Br2 N3 O4'
_chemical_formula_weight         647.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                78.712(2)
_cell_angle_beta                 73.880(2)
_cell_angle_gamma                76.746(2)
_cell_formula_units_Z            4
_cell_length_a                   13.4552(6)
_cell_length_b                   13.6974(7)
_cell_length_c                   14.8065(6)
_cell_measurement_reflns_used    5616
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.078
_cell_measurement_theta_min      2.259
_cell_volume                     2526.1(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57642
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.078
_diffrn_reflns_theta_min         2.259
_exptl_absorpt_coefficient_mu    3.253
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       rod
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         12264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0318P)^2^+1.8291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8448
_reflns_number_total             12264
_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.

2019-01-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        2526.2(2)
_cod_original_formula_moiety     'C60 H42 Br4 N6 O8'
_cod_original_formula_sum        'C60 H42 Br4 N6 O8'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1294.63
_cod_database_code               1529505
_shelx_estimated_absorpt_t_min   0.422
_shelx_estimated_absorpt_t_max   0.737
_shelxl_version_number           2014/6
_shelx_res_checksum              35566