Aripiprazole salts. I. Aripiprazole nitrate
Freire, Eleonora; Polla, Griselda; Baggio, Ricardo; Acta Crystallographica Section C 68 (2012) o170–o173; doi:10.1107/S0108270112010785

data_2018460
_publ_section_title
;
 Aripiprazole salts. I. Aripiprazole nitrate
;
_journal_coeditor_code           QS3012
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o170
_journal_page_last               o173
_journal_paper_doi               10.1107/S0108270112010785
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H28 Cl2 N3 O2 +, N O3 -'
_chemical_formula_moiety         'C23 H28 Cl2 N3 O2 +, N O3 -'
_chemical_formula_sum            'C23 H28 Cl2 N4 O5'
_chemical_formula_weight         511.39
_chemical_name_common
;
aripiprazole nitrate
;
_chemical_name_systematic
;
4-(2,3-dichlorophenyl)-1-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-
yl)oxy]butyl}piperazin-1-ium nitrate
;
_space_group_IT_number           61
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_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.9321
_cell_measurement_theta_min      3.5610
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_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
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'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
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_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_limit_l_min       -36
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_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
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_exptl_crystal_size_mid          0.24
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_refine_ls_R_factor_all          0.0555
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_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^)+(0.0378P)^2^+2.3824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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_cod_database_code               2018460
_cod_database_fobs_code          2018460