Crystal structure of 4,4′-(1,3,5,7-tetraoxo-3a,4,4a,5,7,7a,8,8a-octahydro-4,8-ethenopyrrolo [3,4-f]isoindole-2,6(1H,3H)-diyl)dibenzoic acid, C26H18N2O8
Li, Yaping; Sun, Dajun; Ming, Julia; Su, Guanfang; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1043–1044; doi:10.1515/ncrs-2016-0042

data_8107089
_publ_section_title
;
 Crystal structure of
 4,4&#x2032;-(1,3,5,7-tetraoxo-3a,4,4a,5,7,7a,8,8a-octahydro-4,8-ethenopyrrolo
 [3,4-f]isoindole-2,6(1H,3H)-diyl)dibenzoic acid, C26H18N2O8
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1043
_journal_page_last               1044
_journal_paper_doi               10.1515/ncrs-2016-0042
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C26 H18 N2 O8'
_chemical_formula_sum            'C26 H18 N2 O8'
_chemical_formula_weight         486.42
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.682(5)
_cell_angle_beta                 81.286(5)
_cell_angle_gamma                69.905(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7679(19)
_cell_length_b                   11.000(3)
_cell_length_c                   13.370(3)
_cell_measurement_reflns_used    4091
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      1.69
_cell_volume                     1036.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008) [8]'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6593
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                2215
_reflns_number_total             4091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0042_suppl.cif
_cod_data_source_block           p-1
_cod_original_cell_volume        1036.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8107089