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_4112260
_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         'C24 H32 O8 '
_chemical_formula_sum            'C24 H32 O8'
_chemical_formula_weight         448.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.29(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.760(6)
_cell_length_b                   8.4013(8)
_cell_length_c                   19.395(2)
_cell_measurement_reflns_used    146
_cell_measurement_temperature    197.2
_cell_volume                     2534.3(10)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_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_detector_area_resol_mean 0.010000
_diffrn_measured_fraction_theta_full 0.7945
_diffrn_measured_fraction_theta_max 0.7945
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            1922
_diffrn_reflns_theta_full        25.61
_diffrn_reflns_theta_max         25.61
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.513
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1680
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.01000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                1514
_reflns_number_total             1894
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0386086si20030919_041859.cif
_cod_data_source_block           1c-B
_cod_original_cell_volume        2534.2700
_cod_original_formula_sum        'C24 H32 O8 '
_cod_database_code               4112260