Flupentixol tartrate
Yamuna, Thammarse S.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.; Yathirajan, H.S.; Acta Crystallographica Section E 70 (2014) o206–o207; doi:10.1107/S1600536814001536

data_2239022
_publ_section_title
;
 Flupentixol tartrate
;
_journal_coeditor_code           SU2691
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o206
_journal_page_last               o207
_journal_paper_doi               10.1107/S1600536814001536
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C23 H26 F3 N2 O S +, C4 H5 O6 -'
_chemical_formula_moiety         'C23 H26 F3 N2 O S +, C4 H5 O6 -'
_chemical_formula_sum            'C27 H31 F3 N2 O7 S'
_chemical_formula_weight         584.60
_chemical_name_common
;
Flupentixol tartrate
;
_chemical_name_systematic
'1-(2-Hydroxyethyl)-4-{3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl}piperazin-1-ium 3-carboxy-2,3-dihydroxypropionate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.617(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9239(3)
_cell_length_b                   9.1968(3)
_cell_length_c                   30.0099(8)
_cell_measurement_reflns_used    5128
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.4709
_cell_measurement_theta_min      2.9623
_cell_volume                     2720.70(14)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Agilent Gemini EOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            16827
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.622
_diffrn_reflns_theta_min         2.965
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.712
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+5.4936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2057
_reflns_number_gt                4331
_reflns_number_total             5325
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2691sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2720.68(13)
_cod_database_code               2239022
_cod_database_fobs_code          2239022
_shelx_hkl_checksum              94945
_shelx_res_checksum              23688