Aripiprazole salts. III. Bis(aripiprazolium) oxalate‒oxalic acid (1/1)
Freire, Eleonora; Polla, Griselda; Baggio, Ricardo; Acta Crystallographica Section C 69 (2013) 186–190; doi:10.1107/S0108270113001133

data_2018808
_publ_section_title
;
 Aripiprazole salts. III. Bis(aripiprazolium) oxalate--oxalic acid (1/1)
;
_journal_coeditor_code           YF3023
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              186
_journal_page_last               190
_journal_paper_doi               10.1107/S0108270113001133
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '2C23 H28 Cl2 N3 O2 +, C2 O4 2-, C2 H2 O4'
_chemical_formula_moiety         '2(C23 H28 Cl2 N3 O2 +), C2 O4 2-, C2 H2 O4'
_chemical_formula_sum            'C50 H58 Cl4 N6 O12'
_chemical_formula_weight         1076.82
_chemical_name_systematic
;
Bis(4-(2,3-dichlorophenyl)-1-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-
yl)oxy]butyl}piperazin-1-ium); oxalate; oxalic acid
;
_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                101.794(6)
_cell_angle_beta                 95.410(7)
_cell_angle_gamma                109.767(8)
_cell_formula_units_Z            1
_cell_length_a                   7.9609(7)
_cell_length_b                   11.2732(9)
_cell_length_c                   15.8323(11)
_cell_measurement_reflns_used    3032
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      3.75
_cell_volume                     1288.2(2)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
_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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16111
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6079
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0742P)^2^+0.0853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                3903
_reflns_number_total             6079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3023.cif
_cod_data_source_block           I
_cod_database_code               2018808
_cod_database_fobs_code          2018808