Formation of Bundle Assemblies of Stereoregular Polymers in Thermal Solid-State Polymerization of 7,7,8,8-Tetrakis(aryloxycarbonyl)-p-quinodimethanes
Itoh, Takahito; Morita, Erica; Takakura, Ryohei; Nakajima, Hiroto; Uno, Takahiro; Kubo, Masataka; Tohnai, Norimitsu; Miyata, Mikiji; Macromolecules 49 (2016) 4802–; doi:10.1021/acs.macromol.6b00349

data_1543775
_publ_section_title
;
 Formation of Bundle Assemblies of Stereoregular Polymers in Thermal
 Solid-State Polymerization of
 7,7,8,8-Tetrakis(aryloxycarbonyl)-p-quinodimethanes
;
_journal_issue                   13
_journal_name_full               Macromolecules
_journal_page_first              4802
_journal_paper_doi               10.1021/acs.macromol.6b00349
_journal_volume                  49
_journal_year                    2016
_chemical_formula_moiety         'C40 H22 F10 O8 '
_chemical_formula_sum            'C40 H22 F10 O8'
_chemical_formula_weight         820.59
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.3096(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.8116(3)
_cell_length_b                   7.92730(17)
_cell_length_c                   16.8621(4)
_cell_measurement_reflns_used    9453
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.5
_cell_volume                     1705.19(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.097
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17814
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             832.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.55
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2601 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     524
_refine_ls_number_reflns         5965
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1350P)^2^+1.4629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3054
_reflns_number_gt                3023
_reflns_number_total             5965
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ma6b00349_si_004.cif
_cod_data_source_block           '_0801301'
_cod_original_cell_volume        1705.20(6)
_cod_original_formula_sum        'C40 H22 F10 O8 '
_cod_database_code               1543775