A complementary experimental and computational study of loxapine succinate and its monohydrate
Bhardwaj, Rajni M.; Johnston, Blair F.; Oswald, Iain D. H.; Florence, Alastair J.; Acta Crystallographica Section C 69 (2013) 1273–1278; doi:10.1107/S0108270113029363

data_2019224
_publ_section_title
;
 A complementary experimental and computational study of loxapine
 succinate and its monohydrate
;
_journal_coeditor_code           FM3014
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1273
_journal_page_last               1278
_journal_paper_doi               10.1107/S0108270113029363
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H19 Cl N3 O +, C4 H5 O4 -'
_chemical_formula_moiety         'C18 H19 Cl N3 O +, C4 H5 O4 -'
_chemical_formula_sum            'C22 H24 Cl N3 O5'
_chemical_formula_weight         445.89
_chemical_name_common            'Loxapine succinate'
_chemical_name_systematic
'4-(2-Chlorodibenzo[<i>b</i>,<i>f</i>][1,4]oxazepin-11-yl)-1-methylpiperazin-1-ium 3-carcoxypropanoate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.8402(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.1824(5)
_cell_length_b                   7.08622(14)
_cell_length_c                   18.7690(2)
_cell_measurement_temperature    298
_cell_volume                     4401.70(12)
_computing_cell_refinement       'TOPAS Academic (Coelho, 2007)'
_computing_data_collection
'<i>DIFFRAC plus XRD Commander</i> (Kienle & Jacob, 2003)'
_computing_data_reduction        'DASH (David <i>et al.</i>, 2006)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>, 2004), publCIF (Westrip, 2010) and
PLATON (Spek, 2009)
;
_computing_structure_refinement  'TOPAS Academic (Coelho, 2007)'
_computing_structure_solution    'DASH (David <i>et al.</i>, 2006)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            988
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1872
_pd_char_colour                  white
_pd_instr_location
'Solid-State Research Group, University of Strathclyde, Glasgow, U.K.'
_pd_meas_2theta_range_inc        0.014
_pd_meas_2theta_range_max        70.0
_pd_meas_2theta_range_min        3.5
_pd_meas_number_of_points        988
_pd_meas_scan_method             step
_pd_prep_temperature             298
_pd_proc_ls_background_function
;
Chebyshev polynomial
;
_pd_proc_ls_pref_orient_corr
;
A spherical harmonics-based preferred orientation correction
(J\"arvinen, 1993) was applied with Topas during the Rietveld
refinement.
;
_pd_proc_ls_profile_function
;
Fundamental parameters with axial divergence correction
;
_pd_proc_ls_prof_R_factor        0.0297
_pd_proc_ls_prof_wR_expected     0.0152
_pd_proc_ls_prof_wR_factor       0.0334
_pd_spec_mounting                '0.7 mm borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              12
_pd_spec_size_equat              0.7
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.198
_refine_ls_matrix_type           sparse
_refine_ls_number_parameters     50
_refine_ls_shift/su_max          0.04
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            fm3014.cif
_cod_data_source_block           loxapinesuccinate
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C22 H24 Cl N3 O5 '
_cod_database_code               2019224