Acridine–benzene-1,3,5-tricarboxylic acid (3/1)
Aghabozorg, Hossein; Goodarzi, Saba; Mirzaei, Masoud; Notash, Behrouz; Acta Crystallographica Section E 67 (2011) o126–; doi:10.1107/S1600536810050233

data_2228833
_publ_section_title
;
 Acridine--benzene-1,3,5-tricarboxylic acid (3/1)
;
_journal_coeditor_code           OM2368
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o126
_journal_paper_doi               10.1107/S1600536810050233
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '3C13 H9 N, C9 H6 O6'
_chemical_formula_moiety         '3(C13 H9 N), C9 H6 O6'
_chemical_formula_sum            'C48 H33 N3 O6'
_chemical_formula_weight         747.77
_chemical_name_systematic
;
Acridine--benzene-1,3,5-tricarboxylic acid (3/1)
;
_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                77.44(3)
_cell_angle_beta                 71.43(3)
_cell_angle_gamma                72.23(3)
_cell_formula_units_Z            2
_cell_length_a                   12.031(2)
_cell_length_b                   13.113(3)
_cell_length_c                   13.220(3)
_cell_measurement_reflns_used    7305
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.14
_cell_volume                     1865.9(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \f
_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    0.0862
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15233
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.14
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_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED and X-SHAPE; Stoe & Cie, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
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_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1227P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_cod_database_fobs_code          2228833