The hydrated and anhydrous gold(III) tetrachloride salts of <small>L</small>-ecgonine, an important forensic toxicology marker for cocaine
Wood, Matthew R.; Thompson, Hugh W.; Brettell, Thomas A.; Lalancette, Roger A.; Acta Crystallographica Section C 66 (2010) m4–m8; doi:10.1107/S0108270109030583

data_2017491
_publ_section_title
;
 The hydrated and anhydrous gold(III) tetrachloride salts of
 <small>L</small>-ecgonine, an important forensic toxicology marker for
 cocaine
;
_journal_coeditor_code           SQ3203
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m4
_journal_page_last               m8
_journal_paper_doi               10.1107/S0108270109030583
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C9 H16 N O3) [Au Cl4]'
_chemical_formula_moiety         'C9 H16 N O3 + , Au Cl4 -'
_chemical_formula_sum            'C9 H16 Au Cl4 N O3'
_chemical_formula_weight         524.99
_chemical_name_systematic
;
(1<i>R</i>,2<i>R</i>,3<i>S</i>,5<i>S</i>,8<i>S</i>)-3-hydroxy-8-methyl-8-
azoniabicyclo[3.2.1]octane-2-carboxylate tetrachloridoaurate(III)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.02760(10)
_cell_length_b                   15.7339(2)
_cell_length_c                   18.6416(2)
_cell_measurement_reflns_used    9469
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.88
_cell_measurement_theta_min      3.68
_cell_volume                     2941.15(6)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22091
_diffrn_reflns_theta_full        67.16
_diffrn_reflns_theta_max         67.16
_diffrn_reflns_theta_min         3.68
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.504
_exptl_absorpt_correction_T_max  0.1847
_exptl_absorpt_correction_T_min  0.0673
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.69
_refine_ls_abs_structure_details 'Flack (1983), with 2199 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.004(7)
_refine_ls_extinction_coef       0.000106(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.019
_refine_ls_R_factor_gt           0.018
_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^)+(0.0249P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.046
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                5053
_reflns_number_total             5121
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3203.cif
_cod_data_source_block           II
_cod_database_code               2017491
_cod_database_fobs_code          2017491