2,5-Dibenzoylterephthalic acid dihydrate
Shan Liu; Wei Han; Qin Zhang; Hong-Jun Zhu; Acta Crystallographica Section E 63 (2007) o3874–o3874; doi:10.1107/S1600536807036707

data_2215161
_publ_section_title
;
 2,5-Dibenzoylterephthalic acid dihydrate
;
_journal_coeditor_code           HK2303
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3874
_journal_page_last               o3874
_journal_paper_doi               10.1107/S1600536807036707
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H14 O6, 2H2 O'
_chemical_formula_moiety         'C22 H14 O6, 2(H2 O)'
_chemical_formula_sum            'C22 H18 O8'
_chemical_formula_weight         410.36
_chemical_name_systematic
;
2,5-Dibenzoylterephthalic acid dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 101.59(3)
_cell_angle_gamma                97.49(3)
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_cell_length_c                   10.963(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     475.14(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1985)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
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_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
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_exptl_absorpt_correction_T_min  0.9572
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
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_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'
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_cod_database_fobs_code          2215161