Halogen Bond Effect for Single-Crystal-to-Single-Crystal Transformation: Topochemical Polymerization of Substituted Quinodimethane
Itoh, Takahito; Nomura, Shinji; Nakasho, Hirofumi; Uno, Takahiro; Kubo, Masataka; Tohnai, Norimitsu; Miyata, Mikiji; Macromolecules 48 (2015) 5450–; doi:10.1021/acs.macromol.5b01078

data_1529278
_publ_section_title
;
 Halogen Bond Effect for Single-Crystal-to-Single-Crystal Transformation:
 Topochemical Polymerization of Substituted Quinodimethane
;
_journal_issue                   15
_journal_name_full               Macromolecules
_journal_page_first              5450
_journal_paper_doi               10.1021/acs.macromol.5b01078
_journal_volume                  48
_journal_year                    2015
_chemical_formula_moiety         'C10 H10 Br2 O6 '
_chemical_formula_sum            'C10 H10 Br2 O6'
_chemical_formula_weight         385.99
_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                101.66(1)
_cell_angle_beta                 97.22(1)
_cell_angle_gamma                106.59(1)
_cell_formula_units_Z            2
_cell_length_a                   6.911(1)
_cell_length_b                   7.727(1)
_cell_length_c                   12.082(2)
_cell_measurement_reflns_used    5884
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.8
_cell_volume                     593.91(16)
_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 0.9192
_diffrn_measured_fraction_theta_max 0.9192
_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  0.063
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5778
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    8.875
_exptl_absorpt_correction_T_max  0.536
_exptl_absorpt_correction_T_min  0.166
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.12
_refine_diff_density_min         -1.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.845
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1993
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                1800
_reflns_number_total             1993
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ma5b01078_si_001.cif
_cod_data_source_block           mie-Br
_cod_depositor_comments
'Adding full bibliography for 1529278--1529279.cif.'
_cod_original_cell_volume        593.9(2)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C10 H10 Br2 O6 '
_cod_database_code               1529278