Imipraminium picrate
Harrison, William T. A.; Bindya, S.; Ashok, M. A.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 63 (2007) o3143–o3143; doi:10.1107/S1600536807026050

data_2214298
_publ_section_title
;
 Imipraminium picrate
;
_journal_coeditor_code           LH2401
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3143
_journal_page_last               o3143
_journal_paper_doi               10.1107/S1600536807026050
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H25 N2 +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C19 H25 N2 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C25 H27 N5 O7'
_chemical_formula_weight         509.52
_chemical_name_systematic
;
Imipraminium picrate
;
_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   'difmap (N-H) and geom (C-H)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.2920(10)
_cell_angle_beta                 73.8620(10)
_cell_angle_gamma                84.5900(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5204(10)
_cell_length_b                   10.6661(10)
_cell_length_c                   11.7603(11)
_cell_measurement_reflns_used    2120
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      4.35
_cell_volume                     1235.8(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7898
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         4.34
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                2818
_reflns_number_total             4674
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2401.cif
_cod_data_source_block           I
_cod_database_code               2214298
_cod_database_fobs_code          2214298