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_4112264
_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           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                102.295(3)
_cell_angle_beta                 97.575(3)
_cell_angle_gamma                106.277(6)
_cell_formula_units_Z            1
_cell_length_a                   6.9884(8)
_cell_length_b                   7.7551(6)
_cell_length_c                   12.177(1)
_cell_measurement_reflns_used    1460
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      66.8
_cell_measurement_theta_min      7.6
_cell_volume                     605.92(10)
_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    SIR88
_diffrn_measured_fraction_theta_full 0.9360
_diffrn_measured_fraction_theta_max 0.9360
_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  0.151
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5580
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_exptl_absorpt_coefficient_mu    8.497
_exptl_absorpt_correction_T_max  0.204
_exptl_absorpt_correction_T_min  0.024
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         4.99
_refine_diff_density_min         -3.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.754
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2063
_refine_ls_R_factor_gt           0.1034
_refine_ls_shift/su_max          0.0031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.20000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3566
_reflns_number_gt                1871
_reflns_number_total             2063
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0386086si20030919_042014.cif
_cod_data_source_block           1f-A
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C20 H20 Br4 O8 '
_cod_database_code               4112264