The gold(III) tetrachloride salt of <small>L</small>-cocaine
Wood, Matthew R.; Brettell, Thomas A.; Lalancette, Roger A.; Acta Crystallographica Section C 63 (2007) m33–m35; doi:10.1107/S0108270106053108

data_2015803
_publ_section_title
;
 The gold(III) tetrachloride salt of <small>L</small>-cocaine
;
_journal_coeditor_code           GZ3036
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m33
_journal_page_last               m35
_journal_paper_doi               10.1107/S0108270106053108
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C17 H22 N O4) [Au Cl4]'
_chemical_formula_moiety         'C17 H22 N O4 + , Au Cl4 -'
_chemical_formula_sum            'C17 H22 Au Cl4 N O4'
_chemical_formula_weight         643.12
_chemical_melting_point          452
_chemical_name_common
'gold(III) tetrachloride salt of L-cocaine complex'
_chemical_name_systematic
;(1R,2R,3S,5S,8S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
tetrachlorogold(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            4
_cell_length_a                   7.7358(3)
_cell_length_b                   9.4543(5)
_cell_length_c                   29.9093(13)
_cell_measurement_reflns_used    14526
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      68.54
_cell_measurement_theta_min      2.95
_cell_volume                     2187.46(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2004)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD APEXII 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  0.052
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            14526
_diffrn_reflns_theta_full        68.54
_diffrn_reflns_theta_max         68.54
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.334
_exptl_absorpt_correction_T_max  0.338
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_type   'numerical and multi-scan'
_exptl_absorpt_process_details
'[SHELXTL (Sheldrick, 2004) and SADABS (Bruker, 2005)]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.96
_refine_ls_abs_structure_details 'Flack (1983), with 1468 Friedel pairs'
_refine_ls_abs_structure_Flack   0.025(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.028
_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^)+(0.0263P)^2^+0.9351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.070
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                3804
_reflns_number_total             3906
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3036.cif
_cod_data_source_block           I
_cod_database_code               2015803
_cod_database_fobs_code          2015803