Crystal Engineering for Topochemical Polymerization of Muconic Esters Using Halogen-Halogen and CH/π Interactions as Weak Intermolecular Interactions
Akikazu Matsumoto; Toshihiro Tanaka; Takashi Tsubouchi; Kohji Tashiro; Seishi Saragai; Shinsuke Nakamoto; Journal of the American Chemical Society 124 (2002) 8891–8902; doi:10.1021/ja0205333

data_4114981
_publ_section_title
;
 Crystal Engineering for Topochemical Polymerization of Muconic Esters
 Using Halogen-Halogen and CH/\p Interactions as Weak Intermolecular
 Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8891
_journal_page_last               8902
_journal_paper_doi               10.1021/ja0205333
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C20 H16 Cl2 O4 '
_chemical_formula_sum            'C20 H16 Cl2 O4'
_chemical_formula_weight         391.25
_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                93.971(7)
_cell_angle_beta                 101.29(1)
_cell_angle_gamma                78.737(8)
_cell_formula_units_Z            1
_cell_length_a                   8.458(2)
_cell_length_b                   13.544(3)
_cell_length_c                   4.0436(5)
_cell_measurement_reflns_used    1844
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      3.2
_cell_volume                     445.27(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9354
_diffrn_measured_fraction_theta_max 0.9354
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2748
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.830
_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    1.459
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1336
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.005Fo^2^ + 1.000\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                1333
_reflns_number_total             1912
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0205333_s2.cif
_cod_data_source_block           '_zz-3'
_cod_original_cell_volume        445.2(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C20 H16 Cl2 O4 '
_cod_database_code               4114981