2,5-Dibenzoylterephthalic acid acetic acid disolvate
Shan Liu; Hong-Jun Zhu; Wei Zheng; Rui Liu; Shui-Ping Deng; Acta Crystallographica Section E 62 (2006) o4723–o4724; doi:10.1107/S1600536806038827

data_2210663
_publ_section_title
;
 2,5-Dibenzoylterephthalic acid acetic acid disolvate
;
_journal_coeditor_code           HK2134
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4723
_journal_page_last               o4724
_journal_paper_doi               10.1107/S1600536806038827
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H14 O6 , 2C2 H4 O2'
_chemical_formula_moiety         'C22 H14 O6 , 2C2 H4 O2'
_chemical_formula_sum            'C26 H22 O10'
_chemical_formula_weight         494.44
_chemical_name_systematic
;
2,5-Dibenzoylterephthalic acid acetic acid 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           SHELXL97
_cell_angle_alpha                79.60(3)
_cell_angle_beta                 78.92(3)
_cell_angle_gamma                83.76(3)
_cell_formula_units_Z            1
_cell_length_a                   5.6380(11)
_cell_length_b                   9.889(2)
_cell_length_c                   11.387(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     611.0(2)
_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
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_correction_T_min  0.9594
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0572
_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^)+(0.09P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                1453
_reflns_number_total             2388
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
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_cod_database_fobs_code          2210663