Two-Step and Reversible Phase Transitions of Organic Polymer Crystals Produced by Topochemical Polymerization
Matsumoto, Akikazu; Nakazawa, Hideyuki; Macromolecules 37 (2004) 8538–; doi:10.1021/ma048905a

data_1506863
_publ_section_title
;
 Two-Step and Reversible Phase Transitions of Organic Polymer Crystals
 Produced by Topochemical Polymerization
;
_journal_issue                   23
_journal_name_full               Macromolecules
_journal_page_first              8538
_journal_paper_doi               10.1021/ma048905a
_journal_volume                  37
_journal_year                    2004
_chemical_formula_moiety         'C20 H16 Br2 O4 '
_chemical_formula_sum            'C20 H16 Br2 O4'
_chemical_formula_weight         480.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.811(2)
_cell_length_b                   4.857(1)
_cell_length_c                   32.313(9)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    203.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     912.0(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9923
_diffrn_measured_fraction_theta_max 0.9923
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            6805
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    4.480
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.111
_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    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             476.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.25
_refine_diff_density_min         -1.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1614
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0080Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                1609
_reflns_number_total             2086
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ma048905asi20040818_045702.cif
_cod_data_source_block           '_poly4-BR-70______________'
_cod_original_cell_volume        912.1(4)
_cod_original_formula_sum        'C20 H16 Br2 O4 '
_cod_database_code               1506863