Persistency of a Two-Fold Embrace in Crystalline Phases of Bupropion Hydrohalides: A Thoroughab InitioX-ray Powder Diffraction Study
Vladiskovic, Chiara; Masciocchi, Norberto; Crystal Growth & Design 14 (2014) 3603–; doi:10.1021/cg5005374

data_4511233
_publ_section_title
;
 Persistency of a Two-Fold Embrace in Crystalline Phases of Bupropion
 Hydrohalides: A Thoroughab InitioX-ray Powder Diffraction Study
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3603
_journal_paper_doi               10.1021/cg5005374
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C13 H18 Cl N O . HI'
_chemical_formula_structural     'C13 H18 Cl N O . HI'
_chemical_formula_sum            'C13 H19 Cl I N O'
_chemical_formula_weight         367.66
_chemical_melting_point          194
_chemical_name_common            'bupropion hydroiodide'
_chemical_name_systematic
;
2-(ter-butylamino)-1-(3-chlorophenyl)propan-1-one Hydroiodide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.98(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2635(5)
_cell_length_b                   9.7799(3)
_cell_length_c                   20.2113(6)
_cell_measurement_temperature    298
_cell_volume                     1608.68(19)
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Bruker Lynxeye linear PSD'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_wavelength     1.5418
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             182
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.071
_pd_proc_ls_prof_wR_expected     0.006
_pd_proc_ls_prof_wR_factor       0.101
_pd_spec_mounting
;
packed powder glass capillary
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              10
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   16.89
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     33
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg5005374_si_006.cif
_cod_data_source_block           bupropion_hydroiodide_form_iv
_cod_depositor_comments
'Adding full bibliography for 4511229--4511234.cif.'
_cod_original_cell_volume        1608.6(1)
_cod_database_code               4511233