Desipraminium picrate monohydrate
Harrison, William T. A.; Swamy, M. T.; Nagaraja, P.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 63 (2007) o3892–o3892; doi:10.1107/S1600536807041219

data_2215033
_publ_section_title
;
 Desipraminium picrate monohydrate
;
_journal_coeditor_code           BT2487
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3892
_journal_page_last               o3892
_journal_paper_doi               10.1107/S1600536807041219
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H23 N2 + , C6 H2 N3 O7 - , H2 O'
_chemical_formula_moiety         'C18 H23 N2 + , C6 H2 N3 O7 - , H2 O'
_chemical_formula_sum            'C24 H27 N5 O8'
_chemical_formula_weight         513.51
_chemical_name_systematic
;
Desipraminium picrate monohydrate
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                72.1620(10)
_cell_angle_beta                 79.2880(10)
_cell_angle_gamma                87.2330(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3126(4)
_cell_length_b                   11.2594(5)
_cell_length_c                   11.4304(5)
_cell_measurement_reflns_used    5773
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.25
_cell_volume                     1241.35(9)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART1000 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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11334
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0671
_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^)+(0.1277P)^2^+0.5257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2204
_reflns_number_gt                3688
_reflns_number_total             4865
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2487.cif
_cod_data_source_block           I
_cod_database_code               2215033
_cod_database_fobs_code          2215033