Twofold Helical Polymerization: Thermal Solid-State Polymerization of 7-Cyano-7-(2′-haloethoxycarbonyl)-1,4-benzoquinone Methides
Itoh, Takahito; Tachino, Kyoko; Akira, Naoki; Uno, Takahiro; Kubo, Masataka; Tohnai, Norimitsu; Miyata, Mikiji; Macromolecules 48 (2015) 2935–; doi:10.1021/ma502606s

data_1519616
_publ_section_title
;
 Twofold Helical Polymerization: Thermal Solid-State Polymerization of
 7-Cyano-7-(2&#x2032;-haloethoxycarbonyl)-1,4-benzoquinone Methides
;
_journal_issue                   9
_journal_name_full               Macromolecules
_journal_page_first              2935
_journal_paper_doi               10.1021/ma502606s
_journal_volume                  48
_journal_year                    2015
_chemical_formula_moiety         'C11 H8 I N O3'
_chemical_formula_sum            'C11 H8 I N O3'
_chemical_formula_weight         329.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.007(3)
_cell_angle_beta                 90.047(3)
_cell_angle_gamma                96.421(3)
_cell_formula_units_Z            4
_cell_length_a                   8.2224(3)
_cell_length_b                   9.2785(3)
_cell_length_c                   15.4339(7)
_cell_measurement_reflns_used    3110
_cell_measurement_temperature    213.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.8
_cell_volume                     1170.09(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4157
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    21.458
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             632.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.64
_refine_diff_density_min         -2.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.767
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4157
_refine_ls_R_factor_gt           0.1495
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.4875
_reflns_number_gt                3625
_reflns_number_total             4157
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ma502606s_si_004.cif
_cod_data_source_block           '_IQM4'
_cod_depositor_comments
'Adding full bibliography for 1519616--1519619.cif.'
_cod_original_formula_sum        'C22 H16 I2 N2 O6 '
_cod_database_code               1519616