#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:18:17 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179659 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/12/4511231.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4511231
loop_
_publ_author_name
'Vladiskovic, Chiara'
'Masciocchi, Norberto'
_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 & 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          196
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 92.626(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5910(2)
_cell_length_b                   14.6100(3)
_cell_length_c                   25.6710(6)
_cell_measurement_temperature    298
_cell_volume                     3218.70(13)
_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    1.517
_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        0.037
_pd_proc_ls_prof_wR_expected     0.016
_pd_proc_ls_prof_wR_factor       0.048
_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   2.90
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     44
_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_003.cif
_cod_data_source_block           bupropion_hydroiodide_form_i
_cod_depositor_comments
'Adding full bibliography for 4511229--4511234.cif.'
_cod_original_cell_volume        3218.3(1)
_cod_database_code               4511231
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z+1/2'
'x, -y, z+1/2'
'x, y, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
I I 8 0.09367 -0.16116 -0.56341 1 6.53(8)
Cl Cl 8 0.38944 -0.01048 0.34224 1 6.53(8)
C1 C 8 0.30231 -0.03145 0.28169 1 6.53(8)
C2 C 8 0.23861 -0.11677 0.27065 1 6.53(8)
C3 C 8 0.16727 -0.13376 0.22210 1 6.53(8)
C4 C 8 0.15941 -0.06541 0.18462 1 6.53(8)
C5 C 8 0.22361 0.01988 0.19558 1 6.53(8)
C6 C 8 0.29492 0.03681 0.24416 1 6.53(8)
C7 C 8 0.21585 0.09317 0.15603 1 6.53(8)
C8 C 8 0.15198 0.07541 0.10121 1 6.53(8)
C9 C 8 0.28088 0.03738 0.06811 1 6.53(8)
O1 O 8 0.26052 0.16925 0.16775 1 6.53(8)
N1 N 8 0.09279 0.16182 0.07851 1 6.53(8)
C10 C 8 -0.06546 0.19092 0.09125 1 6.53(8)
C11 C 8 -0.09495 0.29064 0.07548 1 6.53(8)
C12 C 8 -0.18825 0.13033 0.06325 1 6.53(8)
C13 C 8 -0.08096 0.18113 0.15002 1 6.53(8)
H1 H 8 0.09723 0.15785 0.03921 1 6.53(8)
H2 H 8 0.16656 0.21154 0.09152 1 6.53(8)
H3 H 8 0.24410 -0.17141 0.30084 1 6.53(8)
H4 H 8 0.11599 -0.20214 0.21337 1 6.53(8)
H5 H 8 0.10147 -0.07898 0.14591 1 6.53(8)
H6 H 8 0.34569 0.10527 0.25307 1 6.53(8)
H7 H 8 0.05571 0.02463 0.10214 1 6.53(8)
H8 H 8 0.27913 -0.03868 0.06904 1 6.53(8)
H9 H 8 0.26159 0.06070 0.02708 1 6.53(8)
H10 H 8 0.39684 0.06122 0.08359 1 6.53(8)
H11 H 8 -0.22209 0.30403 0.07077 1 6.53(8)
H12 H 8 -0.04401 0.33613 0.10646 1 6.53(8)
H13 H 8 -0.04120 0.30607 0.03795 1 6.53(8)
H14 H 8 -0.15850 0.05699 0.06904 1 6.53(8)
H15 H 8 -0.30323 0.14463 0.07958 1 6.53(8)
H16 H 8 -0.19526 0.14512 0.02082 1 6.53(8)
H17 H 8 -0.20339 0.19306 0.16052 1 6.53(8)
H18 H 8 -0.04489 0.11071 0.16180 1 6.53(8)
H19 H 8 -0.00462 0.23156 0.17113 1 6.53(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables for Crystallography (Vol. IV)'
H H 'International Tables for Crystallography (Vol. IV)'
Cl Cl 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
I I 'International Tables for Crystallography (Vol. IV)'
O O 'International Tables for Crystallography (Vol. IV)'
loop_
_diffrn_radiation_type
'Cu K\a'
loop_
_pd_proc_wavelength
1.540562
1.544390
