Tramadolium 2-chlorobenzoate
Sheshadri, S. N.; Nagendra, P.; Siddaraju, B. P.; Byrappa, K.; Lokanath, N. K.; Madan Kumar, S.; IUCrData 1 (2016) x160014–; doi:10.1107/S2414314616000146

data_1542461
_publ_section_title
;
 Tramadolium 2-chlorobenzoate
;
_journal_coeditor_code           HB4009
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160014
_journal_paper_doi               10.1107/S2414314616000146
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C16 H26 N O2 + , C7 H4 Cl O2 -'
_chemical_formula_moiety         'C7 H4 Cl O2, C16 H26 N O2'
_chemical_formula_sum            'C23 H30 Cl N O4'
_chemical_formula_weight         419.93
_chemical_name_common
;
Tramadolium 2-chlorobenzoate
;
_chemical_name_systematic
;
[2-Hydroxy-2-(3-methoxyphenyl)cyclohexylmethyl]dimethylammonium 2-chlorobenzoate
;
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                104.871(11)
_cell_angle_beta                 91.465(7)
_cell_angle_gamma                100.983(12)
_cell_formula_units_Z            2
_cell_length_a                   9.205(6)
_cell_length_b                   9.688(7)
_cell_length_c                   12.943(9)
_cell_measurement_reflns_used    3759
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     1091.8(13)
_computing_cell_refinement
;
<i>CrystalClear SM Expert</i> (Rigaku, 2011)
;
_computing_data_collection
;
<i>CrystalClear SM Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear SM Expert</i> (Rigaku, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-1997 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5644
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.290
_diffrn_reflns_theta_min         3.052
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(NUMABS; Rigaku 1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0438P)^2^+0.2710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                2737
_reflns_number_total             3759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4009sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542461.cif.'
_cod_database_code               1542461
_cod_database_fobs_code          1542461
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              54866
_shelx_res_checksum              7740