1,2-Dicyano-1,2-bis(imidazolidine-2-thione)digold(I) and 2,2-dicyano-1,1-bis(dimethylthiourea)digold(I)
Stocker, Fred B.; Britton, Doyle; Acta Crystallographica Section C 56 (2000) 798–800; doi:10.1107/S0108270100005783

data_2011073
_publ_section_title
;
 1,2-Dicyano-1,2-bis(imidazolidine-2-thione)digold(I) and
 2,2-dicyano-1,1-bis(dimethylthiourea)digold(I)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              798
_journal_page_last               800
_journal_paper_doi               10.1107/S0108270100005783
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Au2 (C1 N1)2 (C3 H8 N2 S)2]'
_chemical_formula_moiety         'C8 H16 Au2 N6 S2'
_chemical_formula_sum            'C8 H16 Au2 N6 S2'
_chemical_formula_weight         654.32
_chemical_name_systematic
;
  1,1-bis(dimethylthiourea)-2,2-dicyano-digold(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           'SHELXTL  plus manual additions'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3922(2)
_cell_length_b                   7.81700(10)
_cell_length_c                   14.9588(3)
_cell_measurement_reflns_used    2105
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.5
_cell_volume                     1561.15(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'ASTRO (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXLTL
_computing_publication_material  SHELXLTL
_computing_structure_refinement  SHELXLTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      174(2)
_diffrn_measurement_device       'Siemens SMART area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_av_sigmaI/netI    .037
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7629
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time
;
  the first 108 reflections were remeasured at the end of
  the data collection  14 hours later
;
_diffrn_standards_number         108
_exptl_absorpt_coefficient_mu    19.033
_exptl_absorpt_correction_T_max  .47
_exptl_absorpt_correction_T_min  .27
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.784
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .04
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.265
_refine_ls_extinction_coef       .00035(8)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_all   1.07
_refine_ls_goodness_of_fit_obs   1.10
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_restrained_S_obs      1.10
_refine_ls_R_factor_all          .032
_refine_ls_R_factor_obs          .026
_refine_ls_shift/esd_max         .002
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0330P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .063
_refine_ls_wR_factor_obs         .061
_reflns_number_observed          2421
_reflns_number_total             2737
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1525.cif
_cod_data_source_block           II
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0330P)^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^)+(0.0330P)^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      'P 21/c'
_cod_database_code               2011073
_cod_database_fobs_code          2011073