Opipramol dipicrate
Jasinski, Jerry P.; Pek, Albert E.; Siddaraju, B. P.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 66 (2010) o1979–o1980; doi:10.1107/S1600536810026565

data_2227123
_publ_section_title
;
 Opipramol dipicrate
;
_journal_coeditor_code           XU2786
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1979
_journal_page_last               o1980
_journal_paper_doi               10.1107/S1600536810026565
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H31 N3 O 2+, 2C6 H2 N3 O7 -'
_chemical_formula_moiety         'C23 H31 N3 O 2+, 2(C6 H2 N3 O7 -)'
_chemical_formula_sum            'C35 H35 N9 O15'
_chemical_formula_weight         821.72
_chemical_name_common
;
Opipramol dipicrate
;
_chemical_name_systematic
;
1-[3-(5<i>H</i>-dibenz[<i>b</i>,<i>f</i>]azepin-5-yl)propyl]-4-(2-
hydroxyethyl)piperazine-1,4-diium bis(2,4,6-trinitrophrenolate)
;
_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                74.8210(10)
_cell_angle_beta                 84.355(2)
_cell_angle_gamma                73.866(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3838(8)
_cell_length_b                   12.0400(13)
_cell_length_c                   22.074(2)
_cell_measurement_reflns_used    5178
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.4440
_cell_measurement_theta_min      2.8695
_cell_volume                     1818.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.912
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10692
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.12
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.9370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         10692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0431P)^2^+1.3196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                7831
_reflns_number_total             10692
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu2786.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2227123
_cod_database_fobs_code          2227123