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_4112258
_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         'C10 H12 O4 '
_chemical_formula_sum            'C10 H12 O4'
_chemical_formula_weight         196.20
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      45
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.483(2)
_cell_length_b                   21.392(3)
_cell_length_c                   6.8956(9)
_cell_measurement_reflns_used    3370
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      67.8
_cell_measurement_theta_min      3.9
_cell_volume                     1988.9(5)
_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 0.9662
_diffrn_measured_fraction_theta_max 0.9662
_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  0.054
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7684
_diffrn_reflns_theta_full        68.18
_diffrn_reflns_theta_max         68.18
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.561
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     127
_refine_ls_number_reflns         860
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06300(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                832
_reflns_number_total             972
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0386086si20030919_041813.cif
_cod_data_source_block           1b
_cod_original_sg_symbol_H-M      'I b a 2 '
_cod_original_formula_sum        'C10 H12 O4 '
_cod_database_code               4112258