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_1519617
_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 Cl N O3 '
_chemical_formula_sum            'C11 H8 Cl N O3'
_chemical_formula_weight         237.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.59(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.396(2)
_cell_length_b                   11.516(2)
_cell_length_c                   9.933(1)
_cell_measurement_reflns_used    10254
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      68.5
_cell_measurement_theta_min      3.8
_cell_volume                     1065.4(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9805
_diffrn_measured_fraction_theta_max 0.9805
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11614
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    3.125
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.722
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1912
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                1030
_reflns_number_total             1912
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ma502606s_si_002.cif
_cod_data_source_block           CNClEtQM
_cod_depositor_comments
'Adding full bibliography for 1519616--1519619.cif.'
_cod_original_formula_sum        'C11 H8 Cl N O3 '
_cod_database_code               1519617