Monoammonium Bis(<small>D</small>-penicillaminato-<i>S</i>)aurate(I) 3.667-Hydrate
LeBlanc, Daren J.; Britten, James F.; Wang, Zhixian; Howard-Lock, Helen E.; Lock, Colin J.L.; Acta Crystallographica Section C 53 (1997) 1763–1765; doi:10.1107/S0108270197009724

data_2006818
_publ_section_title
;
 Monoammonium Bis(<small>D</small>-penicillaminato-<i>S</i>)aurate(I)
 3.667-Hydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1763
_journal_page_last               1765
_journal_paper_doi               10.1107/S0108270197009724
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '(N H4) [Au (C5 H10 N O2 S)] , 3.667H2 O'
_chemical_formula_moiety
'C10 H20 Au N2 O4 S2 1-, H4 N 1+, 3.667(H2 O)'
_chemical_formula_structural     '((C5 H10 N1 O2 S1)2 Au) (H4 N)1 (H2 O)3.667'
_chemical_formula_sum            'C10 H31.333 Au N3 O7.667 S2'
_chemical_formula_weight         577.47
_chemical_name_systematic
;
Monoammonium bis(D-penicillaminato-S)aurate(I) 3.667 hydrate
;
_chemical_temperature_decomposition 443(5)
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_audit_creation_method           'SHELXTL (Siemens, 1994)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   11.645(2)
_cell_length_b                   11.645(2)
_cell_length_c                   38.273(8)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.83
_cell_measurement_theta_min      7.43
_cell_volume                     4494.7(14)
_computing_cell_refinement       'P3/PC Software'
_computing_data_collection       'P3/PC Software (Siemens, 1989)'
_computing_data_reduction        'P3/PC Software'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            7812
_diffrn_reflns_theta_max         22.56
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        -2.01
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.145
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_type
'empirical, via \y scans (SHELXTL; Siemens, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_density_meas      1.91(2)
_exptl_crystal_density_method    'flotation in CCl~4~/CH~2~I~2~'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2562
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.84
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.995
_refine_ls_goodness_of_fit_obs   1.031
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_restrained_S_obs      1.031
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_obs          .0277
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0292P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0598
_refine_ls_wR_factor_obs         .0581
_reflns_number_observed          2362
_reflns_number_total             2673
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1038.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '438 - 448, decomposed'. The value was changed to '443(5)' - the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '438 - 448, decomposed'. The value was changed to '443(5)' - the
average value was taken and precision was estimated.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0292P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0292P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               2006818