4,6-Dibenzoylisophthalic acid pyridine disolvate
Shan Liu; Peng Jiang; Shui-Ping Deng; Hong-Jun Zhu; Acta Crystallographica Section E 63 (2007) o3110–o3110; doi:10.1107/S1600536807026657

data_2214255
_publ_section_title
;
 4,6-Dibenzoylisophthalic acid pyridine disolvate
;
_journal_coeditor_code           HK2264
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3110
_journal_page_last               o3110
_journal_paper_doi               10.1107/S1600536807026657
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H14 O6, 2C5 H5 N'
_chemical_formula_moiety         'C22 H14 O6, 2(C5 H5 N)'
_chemical_formula_sum            'C32 H24 N2 O6'
_chemical_formula_weight         532.53
_chemical_name_systematic
;
4,6-Dibenzoylisophthalic acid pyridine disolvate
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.37(3)
_cell_angle_beta                 97.17(3)
_cell_angle_gamma                90.32(3)
_cell_formula_units_Z            2
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_cell_length_b                   11.228(2)
_cell_length_c                   12.109(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1355.8(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       14
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_diffrn_reflns_number            5635
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
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_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_correction_T_min  0.9345
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
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_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5322
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0644
_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^)+(0.06P)^2^+1.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1965
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_reflns_threshold_expression     I>2\s(I)
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