Benzene-1,2,4,5-tetracarboxylic acid–<i>trans</i>-cinnamamide(1/2)
Hosomi, Hiroyuki; Ohba, Shigeru; Ito, Yoshikatsu; Acta Crystallographica Section C 56 (2000) e511–e511; doi:10.1107/S0108270100013391

data_2011545
_publ_section_title
;
 Benzene-1,2,4,5-tetracarboxylic acid--<i>trans</i>-cinnamamide(1/2)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e511
_journal_page_last               e511
_journal_paper_doi               10.1107/S0108270100013391
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C10 H6 O8, 2C9 H9 N O'
_chemical_formula_sum            'C28 H24 N2 O10'
_chemical_formula_weight         548.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 107.40(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.163(2)
_cell_length_b                   39.861(9)
_cell_length_c                   10.053(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      12.2
_cell_volume                     2739.0(13)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3396
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .1
_refine_diff_density_max         .21
_refine_diff_density_min         -.26
_refine_ls_extinction_coef       .0018(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .95
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3157
_refine_ls_R_factor_gt           .060
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0643P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .158
_reflns_number_gt                1298
_reflns_number_total             3157
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0404.cif
_cod_data_source_block           I
_cod_original_cell_volume        2739.1(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C28 H24 N2 O10 '
_cod_database_code               2011545
_cod_database_fobs_code          2011545