Venlafaxine besylate monohydrate
Corvalan, Carolina H.; Vega, Daniel R.; Acta Crystallographica Section E 69 (2013) o1737–o1738; doi:10.1107/S1600536813027542

data_2238857
_publ_section_title
;
 Venlafaxine besylate monohydrate
;
_journal_coeditor_code           GG2130
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1737
_journal_page_last               o1738
_journal_paper_doi               10.1107/S1600536813027542
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H28 N O2 +, C6 H5 O3 S -, H2 O'
_chemical_formula_moiety         'C17 H28 N O2 +, C6 H5 O3 S -, H2 O'
_chemical_formula_sum            'C23 H35 N O6 S'
_chemical_formula_weight         453.58
_chemical_name_systematic
;
[2-(1-Hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]dimethylazanium
benzenesulfonate monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                72.074(4)
_cell_angle_beta                 70.108(4)
_cell_angle_gamma                63.889(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1163(5)
_cell_length_b                   10.2176(4)
_cell_length_c                   13.8162(6)
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8327
_cell_measurement_theta_min      3.7773
_cell_volume                     1184.53(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1158
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10063
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0896P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                3072
_reflns_number_total             5366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2130.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C23 H35 N1 O6 S1'
_cod_database_code               2238857