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_4114978
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.99(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.015(4)
_cell_length_b                   8.415(5)
_cell_length_c                   18.080(5)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    243.1
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.4
_cell_volume                     915.0(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2300
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        -1.47
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     144
_refine_ls_number_reflns         965
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.0050
_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         0.1040
_reflns_number_gt                964
_reflns_number_total             2234
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0205333_s14.cif
_cod_data_source_block           '_ee-2'
_cod_original_cell_volume        914.9(7)
_cod_original_formula_sum        'C20 H16 Cl2 O4 '
_cod_database_code               4114978