Tramadolium picrate
Siddaraju, B. P.; Dutkiewicz, Grzegorz; Yathirajan, H. S.; Kubicki, Maciej; Acta Crystallographica Section E 68 (2012) o600–; doi:10.1107/S1600536812004138

data_2234015
_publ_section_title
;
 Tramadolium picrate
;
_journal_coeditor_code           TK5053
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o600
_journal_paper_doi               10.1107/S1600536812004138
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H26 N O2 +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C16 H26 N O2 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C22 H28 N4 O9'
_chemical_formula_weight         492.48
_chemical_name_common            'Tramadolium picrate'
_chemical_name_systematic
;
[2-hydroxy-3-(3-methoxyphenyl)cyclohexylmethyl]dimethylazanium
2,4,6-trinitrophenolate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.003(9)
_cell_angle_beta                 107.686(10)
_cell_angle_gamma                95.541(9)
_cell_formula_units_Z            2
_cell_length_a                   8.5674(10)
_cell_length_b                   12.3664(12)
_cell_length_c                   13.2276(13)
_cell_measurement_reflns_used    3082
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.1281
_cell_measurement_theta_min      3.0345
_cell_volume                     1191.4(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       \w-scan
_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  0.0111
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8566
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         4838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+0.4321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                3621
_reflns_number_total             4838
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            tk5053.cif
_cod_data_source_block           I
_cod_original_cell_volume        1191.4(2)
_cod_database_code               2234015
_cod_database_fobs_code          2234015