Crystallographic investigations of select cathinones: emerging illicit street drugs known as `bath salts'
Wood, Matthew R.; Lalancette, Roger A.; Bernal, Ivan; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229614025637

data_2019758
_publ_section_title
;
 Crystallographic investigations of select cathinones: emerging illicit
 street drugs known as `bath salts'
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614025637
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '(C16 H22 N O3) [Au Cl4]'
_chemical_formula_moiety         'C16 H22 N O3 +, Au Cl4 -'
_chemical_formula_sum            'C16 H22 Au Cl4 N O3'
_chemical_formula_weight         615.11
_chemical_name_systematic
;
1-(Benzo[<i>d</i>][1,3]dioxol-5-yl)-2-(pyrrolidin-1-ium-1-yl)pentan-1-one
tetrachloridoaurate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5046(4)
_cell_length_b                   11.1534(4)
_cell_length_c                   17.5193(6)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.50
_cell_measurement_theta_min      2.52
_cell_volume                     2052.60(13)
_computing_cell_refinement
;
APEX2 (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008<i>b</i>)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008<i>b</i>)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2014)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008<i>b</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker SMART CCD APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24150
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         69.494
_diffrn_reflns_theta_min         4.700
_exptl_absorpt_coefficient_mu    18.396
_exptl_absorpt_correction_T_max  0.237
_exptl_absorpt_correction_T_min  0.101
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008<i>a</i>)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_description       rod
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.658
_refine_diff_density_min         -2.415
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+26.5568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                3479
_reflns_number_total             3554
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3326sup1.cif
_cod_data_source_block           III
_cod_database_code               2019758
_cod_database_fobs_code          2019758
_shelx_hkl_checksum              987
_shelx_res_checksum              95950