Fluphenazine dihydrochloride dimethanol solvate
Petrus, Joanna; Petrus, Rafał; Czarnik-Matusewicz, Bogusława; Acta Crystallographica Section E 68 (2012) o1004–o1005; doi:10.1107/S1600536812008707

data_2234111
_publ_section_title
;
 Fluphenazine dihydrochloride dimethanol solvate
;
_journal_coeditor_code           BT5828
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1004
_journal_page_last               o1005
_journal_paper_doi               10.1107/S1600536812008707
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H28 F3 N3 O S 2+, 2Cl -, 2(C H4 O)'
_chemical_formula_moiety         'C22 H28 F3 N3 O S 2+, 2(Cl -), 2(C H4 O)'
_chemical_formula_sum            'C24 H36 Cl2 F3 N3 O3 S'
_chemical_formula_weight         574.53
_chemical_name_common
'dihydrochloride fluphenazine dimethanol solvate'
_chemical_name_systematic
;
1-(2-hydroxyethyl)-4-[3-(2-trifluoromethyl-10<i>H</i>-phenothiazin-
10-yl)propyl]piperazine-1,4-diium dichloride dimethanol disolvate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.76(2)
_cell_length_b                   9.952(8)
_cell_length_c                   7.127(5)
_cell_measurement_reflns_used    13454
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      38.5080
_cell_measurement_theta_min      4.8221
_cell_volume                     2820(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
;
Oxford Diffraction
Xcalibur PX \k-geometry diffractometer with CCD Onyx camera
;
_diffrn_measurement_method       '\w and \f'
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            43952
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         38.60
_diffrn_reflns_theta_min         4.83
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.849
_refine_ls_abs_structure_details 'Flack (1983), 5579 Friedel pairs'
_refine_ls_abs_structure_Flack   0.09(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         13922
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0836
_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^)+(0.0620P)^2^+4.2740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.1973
_reflns_number_gt                10615
_reflns_number_total             13922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5828.cif
_cod_data_source_block           I
_cod_database_code               2234111