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_2019223
_publ_section_title
;
 A complementary experimental and computational study of loxapine
 succinate and its monohydrate
;
_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
'2C18 H19 Cl N3 O +, C4 H4 O4 2-, C4 H6 O4, 2H2 O'
_chemical_formula_moiety
'2(C18 H19 Cl N3 O +), C4 H4 O4 2-, C4 H6 O4, 2(H2 O)'
_chemical_formula_sum            'C44 H52 Cl2 N6 O12'
_chemical_formula_weight         927.82
_chemical_name_common            'Loxapine succinate monohydrate'
_chemical_name_systematic
'Bis[4-(2-chlorodibenzo[<i>b</i>,<i>f</i>][1,4]oxazepin-11-yl)-1-methylpiperazin-1-ium] succinate succinic acid monosolvate 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.708(2)
_cell_angle_beta                 86.102(2)
_cell_angle_gamma                65.518(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4171(6)
_cell_length_b                   9.7604(7)
_cell_length_c                   13.7949(9)
_cell_measurement_reflns_used    6072
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.37
_cell_volume                     1111.86(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX suite (Farrugia, 2012)'
_computing_structure_solution
'SHELXS97 (Sheldrick, 2008) within WinGX suite (Farrugia, 2012)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Bruker D8 diffractometer with APEX CCD detector'
_diffrn_measurement_method       '\f & \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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15591
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0484P)^2^+0.4552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                3385
_reflns_number_total             4287
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fm3014.cif
_cod_data_source_block           Loxapine_succinate_monohydrate
_cod_database_code               2019223