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_2017490
_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)4 (H3 O) [Au Cl4]5 , 6H2 O'
_chemical_formula_moiety         '4C9 H16 N O3 + , H3 O + , 5Au Cl4 - , 6H2 O'
_chemical_formula_sum            'C36 H79 Au5 Cl20 N4 O19'
_chemical_formula_weight         2565.86
_chemical_name_systematic
;
Hydronium tetrakis[(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]
pentakis[tetrachloridoaurate(III)] hexahydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2153(16)
_cell_length_b                   15.299(3)
_cell_length_c                   51.544(8)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.43
_cell_measurement_theta_min      3.01
_cell_volume                     7267(2)
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_computing_data_collection       'APEX2 (Bruker, 2006)'
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
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_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
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_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    25.819
_exptl_absorpt_correction_T_max  0.1822
_exptl_absorpt_correction_T_min  0.0400
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4840
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_exptl_crystal_size_mid          0.11
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_refine_ls_R_factor_gt           0.040
_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^)+(0.0529P)^2^+20.0246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                12097
_reflns_number_total             12355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3203.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_contact_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (17 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_contact_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (17 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2017490
_cod_database_fobs_code          2017490