Bis(imidazolidine-2-thione)gold(I) diiodoaurate(I)
Friedrichs, Steffi; Jones, Peter G.; Acta Crystallographica Section C 55 (1999) 1625–1627; doi:10.1107/S0108270199008148

data_2008998
_publ_section_title
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 Bis(imidazolidine-2-thione)gold(I) diiodoaurate(I)
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1625
_journal_page_last               1627
_journal_paper_doi               10.1107/S0108270199008148
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Au (C3 H6 N2 S)2] + [Au I2] -'
_chemical_formula_moiety         'C6 H12 Au N4 S2 +, Au I2 -'
_chemical_formula_sum            'C6 H12 Au2 I2 N4 S2'
_chemical_formula_weight         852.05
_chemical_name_systematic
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 Bis(imidazolidine-2-thione)gold(I) diiodoaurate(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.753(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5401(12)
_cell_length_b                   14.0889(18)
_cell_length_c                   8.1843(12)
_cell_measurement_reflns_used    69
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      2.9
_cell_volume                     743.2(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2791
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    24.132
_exptl_absorpt_correction_T_max  0.299
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   'XEMP (Siemens, 1994a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.807
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'tapered prism'
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.78
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1310
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0215P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.050
_reflns_number_gt                982
_reflns_number_total             1310
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1346.cif
_cod_data_source_block           cowslip
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008998
_cod_database_fobs_code          2008998