Desvenlafaxinium chloranilate ethyl acetate solvate
Kaur, Manpreet; Jasinski, Jerry P.; Butcher, Ray J.; Yathirajan, H. S.; Byrappa, K.; Acta Crystallographica Section E 69 (2013) o1556–o1557; doi:10.1107/S1600536813025312

data_2238632
_publ_section_title
;
 Desvenlafaxinium chloranilate ethyl acetate solvate
;
_journal_coeditor_code           HG5346
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1556
_journal_page_last               o1557
_journal_paper_doi               10.1107/S1600536813025312
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H26 N O2 +, C6 H Cl2 O4 -, C4 H8 O2'
_chemical_formula_moiety         'C16 H26 N O2, C6 H Cl2 O4, C4 H8 O2'
_chemical_formula_sum            'C26 H35 Cl2 N O8'
_chemical_formula_weight         560.45
_chemical_name_systematic
;
[2-(1-Hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]dimethylammonium
chloranilate ethyl acetate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.109(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1738(2)
_cell_length_b                   9.39846(16)
_cell_length_c                   13.6046(2)
_cell_measurement_reflns_used    8855
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.5888
_cell_measurement_theta_min      3.0957
_cell_volume                     1379.32(4)
_computing_cell_refinement       'CrysAlisPro (Agilent, 2012)'
_computing_data_collection       'CrysAlisPro (Agilent, 2012)'
_computing_data_reduction        'CrysAlisRed (Agilent, 2012)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.3(3)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Agilent Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16094
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         32.66
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro and CrysAlisRed; Agilent, 2012)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.753
_refine_ls_abs_structure_details 'Flack (1983), ???? Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         8667
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+0.5142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                7926
_reflns_number_total             8667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hg5346.cif
_cod_data_source_block           I
_cod_original_cell_volume        1379.33(4)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2238632