Crystal Structures and Topochemical Polymerizations of 7,7,8,8-Tetrakis(alkoxycarbonyl)quinodimethanes
Shinji Nomura; Takahito Itoh; Hirofumi Nakasho; Takahiro Uno; Masataka Kubo; Kazuki Sada; Katsunari Inoue; Mikiji Miyata; Journal of the American Chemical Society 126 (2004) 2035–2041; doi:10.1021/ja0386086

data_4112265
_publ_section_title
;
 Crystal Structures and Topochemical Polymerizations of
 7,7,8,8-Tetrakis(alkoxycarbonyl)quinodimethanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2035
_journal_page_last               2041
_journal_paper_doi               10.1021/ja0386086
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C20 H20 Br4 O8 '
_chemical_formula_sum            'C20 H20 Br4 O8'
_chemical_formula_weight         707.99
_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                 98.386(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9861(5)
_cell_length_b                   30.653(2)
_cell_length_c                   8.0969(5)
_cell_measurement_reflns_used    4994
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      66.9
_cell_measurement_theta_min      8.0
_cell_volume                     1224.29(17)
_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 0.9709
_diffrn_measured_fraction_theta_max 0.9709
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12960
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_exptl_absorpt_coefficient_mu    8.411
_exptl_absorpt_correction_T_max  0.431
_exptl_absorpt_correction_T_min  0.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.485
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2167
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.0002
_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         0.1960
_reflns_number_gt                1490
_reflns_number_total             2167
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0386086si20030919_042031.cif
_cod_data_source_block           1f-B
_cod_original_cell_volume        1224.3(2)
_cod_original_formula_sum        'C20 H20 Br4 O8 '
_cod_database_code               4112265