4-(4-Chlorophenyl)-4-hydroxypiperidinium maleate maleic acid solvate
Jasinski, Jerry P.; Pek, Albert E.; Siddaraju, B. P.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 66 (2010) o2012–o2013; doi:10.1107/S1600536810026917

data_2227113
_publ_section_title
;
 4-(4-Chlorophenyl)-4-hydroxypiperidinium maleate maleic acid solvate
;
_journal_coeditor_code           WM2372
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2012
_journal_page_last               o2013
_journal_paper_doi               10.1107/S1600536810026917
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H15 Cl N O +, C4 H3 O4 -, C4 H4 O4'
_chemical_formula_moiety         'C11 H15 Cl N O +, C4 H3 O4 -, C4 H4 O4'
_chemical_formula_sum            'C19 H22 Cl N O9'
_chemical_formula_weight         443.83
_chemical_name_systematic
;
4-(4-Chlorophenyl)-4-hydroxypiperidinium maleate maleic acid solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.545(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.282(7)
_cell_length_b                   7.867(3)
_cell_length_c                   25.115(9)
_cell_measurement_reflns_used    8484
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.29
_cell_measurement_theta_min      2.63
_cell_volume                     3808(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            18187
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.32
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.9065
_exptl_absorpt_correction_T_min  0.8781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0463P)^2^+3.2429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                5194
_reflns_number_total             5841
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2372.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227113
_cod_database_fobs_code          2227113