Understanding the microcrystal tests of three related phenethylamines: the <i>ortho</i>-metallated (±)-amphetamine formed with gold(III) chloride, and the tetrachloridoaurate(III) salts of (+)-methamphetamine and (±)-ephedrine
Wood, Matthew R.; Lalancette, Roger A.; Acta Crystallographica Section C 69 (2013) 388–393; doi:10.1107/S0108270113006379

data_2018902
_publ_section_title
;
 Understanding the microcrystal tests of three related phenethylamines:
 the <i>ortho</i>-metallated (+-)-amphetamine formed with gold(III)
 chloride, and the tetrachloridoaurate(III) salts of (+)-methamphetamine
 and (+-)-ephedrine
;
_journal_coeditor_code           FA3298
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              388
_journal_page_last               393
_journal_paper_doi               10.1107/S0108270113006379
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Au (C9 H12 N) Cl2]'
_chemical_formula_moiety         'C9 H12 Au Cl2 N'
_chemical_formula_sum            'C9 H12 Au Cl2 N'
_chemical_formula_weight         402.06
_chemical_name_common            '(+-)-amphetamine gold(III) dichloride'
_chemical_name_systematic
'[<i>D</i>,<i>L</i>-2-(2-Aminopropyl)phenyl-\k^2^<i>N</i>,<i>C</i>^1^]dichloridogold(III)'
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_symmetry_space_group_name_H-M   'P b c a'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_c                   27.1824(6)
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_cell_measurement_theta_min      3.25
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_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker SMART CCD APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20023
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         71.15
_diffrn_reflns_theta_min         3.25
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.12
_refine_diff_density_min         -2.79
_refine_ls_extinction_coef       0.00022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008b)'
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0377P)^2^+42.8278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.102
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                2014
_reflns_number_total             2039
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3298.cif
_cod_data_source_block           I
_cod_original_cell_volume        2229.50(9)
_cod_database_code               2018902
_cod_database_fobs_code          2018902