Aripiprazole salts. II. Aripiprazole perchlorate
Freire, Eleonora; Polla, Griselda; Baggio, Ricardo; Acta Crystallographica Section C 68 (2012) o235–o239; doi:10.1107/S0108270112021348

data_2018507
_publ_section_title
;
 Aripiprazole salts. II. Aripiprazole perchlorate
;
_journal_coeditor_code           SK3436
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o235
_journal_page_last               o239
_journal_paper_doi               10.1107/S0108270112021348
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H28 Cl2 N3 O2 + , Cl O4 -'
_chemical_formula_moiety         'C23 H28 Cl2 N3 O2 +, Cl O4 -'
_chemical_formula_sum            'C23 H28 Cl3 N3 O6'
_chemical_formula_weight         548.83
_chemical_name_systematic
;
4-(2,3-dichlorophenyl)-1-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-
yl)oxy]butyl}piperazin-1-ium perchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.557(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7348(5)
_cell_length_b                   8.3103(3)
_cell_length_c                   20.1590(7)
_cell_measurement_reflns_used    2995
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.0023
_cell_measurement_theta_min      3.8942
_cell_volume                     2466.02(15)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Oxford Gemini S Ultra CCD area-detector'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11131
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0435P)^2^+1.7253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                4186
_reflns_number_total             5590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3436.cif
_cod_data_source_block           I
_cod_original_cell_volume        2466.03(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018507
_cod_database_fobs_code          2018507