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_1543774
_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 H12 F20 O8 '
_chemical_formula_sum            'C40 H12 F20 O8'
_chemical_formula_weight         1000.50
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.1833(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   34.9876(9)
_cell_length_b                   5.52913(13)
_cell_length_c                   18.7802(4)
_cell_measurement_reflns_used    6440
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.3
_cell_volume                     3611.91(15)
_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    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.089
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16734
_diffrn_reflns_theta_full        68.20
_diffrn_reflns_theta_max         68.20
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1984.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3280
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1116P)^2^+3.9877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1967
_reflns_number_gt                2201
_reflns_number_total             3280
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ma6b00349_si_003.cif
_cod_data_source_block           '_0711272'
_cod_original_cell_volume        3611.90(15)
_cod_original_formula_sum        'C40 H12 F20 O8 '
_cod_database_code               1543774