Chlorimipraminium picrate
Jasinski, Jerry P.; Butcher, Ray J.; Hakim Al-Arique, Q. N. M.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 66 (2010) o347–o348; doi:10.1107/S1600536810000905

data_2224855
_publ_section_title
;
 Chlorimipraminium picrate
;
_journal_coeditor_code           BT5128
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o347
_journal_page_last               o348
_journal_paper_doi               10.1107/S1600536810000905
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H24 Cl N2 +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C19 H24 Cl N2 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C25 H26 Cl N5 O7'
_chemical_formula_weight         543.96
_chemical_name_common            'Chlorimipraminium picrate'
_chemical_name_systematic
;3-Chloro-5-[3-(dimethylamino)propyl]-10,11-dihydro-5<i>H</i>-dibenz[<i>b</i>,<i>f</i>]azepinium
 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.9414(19)
_cell_angle_beta                 91.1253(19)
_cell_angle_gamma                100.4446(19)
_cell_formula_units_Z            4
_cell_length_a                   11.2252(3)
_cell_length_b                   13.1514(3)
_cell_length_c                   17.2787(4)
_cell_measurement_reflns_used    14780
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32.6655
_cell_measurement_theta_min      4.6872
_cell_volume                     2507.54(11)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics
'<i>XP</i> (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008), <i>enCIFer</i> (Allen <i>et al.</i>,
2004)
and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type
;
Oxford Diffraction Gemini R CCD
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32779
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.76
_diffrn_reflns_theta_min         4.69
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         16481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                10873
_reflns_number_total             16481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5128.cif
_cod_data_source_block           I
_cod_original_cell_volume        2507.55(10)
_cod_database_code               2224855
_cod_database_fobs_code          2224855