Desipramine hydrochloride: a non-merohedrally twinned structure
Jasinski, Jerry P.; Butcher, Ray J.; Hakim Al-Arique, Q. N. M.; Yathirajan, H. S.; Ramesha, A.R.; Acta Crystallographica Section E 66 (2010) o674–o675; doi:10.1107/S1600536810006203

data_2225379
_publ_section_title
;
 Desipramine hydrochloride: a non-merohedrally twinned structure
;
_journal_coeditor_code           SJ2729
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o674
_journal_page_last               o675
_journal_paper_doi               10.1107/S1600536810006203
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H23 N2 +, Cl -'
_chemical_formula_moiety         'C18 H23 N2 +, Cl -'
_chemical_formula_sum            'C18 H23 Cl N2'
_chemical_formula_weight         302.83
_chemical_name_systematic
;
Desipramine hydrochloride
;
_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                107.347(3)
_cell_angle_beta                 89.960(2)
_cell_angle_gamma                99.414(2)
_cell_formula_units_Z            8
_cell_length_a                   10.7258(3)
_cell_length_b                   15.9997(6)
_cell_length_c                   20.6088(8)
_cell_measurement_reflns_used    19411
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32.6453
_cell_measurement_theta_min      4.7721
_cell_volume                     3326.0(2)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with Ruby (Gemini Mo) detector
;
_diffrn_measurement_method       '\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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            60082
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.91
_diffrn_reflns_theta_min         4.79
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.930
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         60082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1596P)^2^+0.0167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2654
_refine_ls_wR_factor_ref         0.2799
_reflns_number_gt                33887
_reflns_number_total             60082
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2729.cif
_cod_data_source_block           I
_cod_database_code               2225379
_cod_database_fobs_code          2225379