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_2011072
_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 H6 N2 S1)2]'
_chemical_formula_moiety         'C8 H12 Au2 N6 S2'
_chemical_formula_sum            'C8 H12 Au2 N6 S2'
_chemical_formula_weight         650.28
_chemical_name_systematic
;
   1,2-bis(imidazolidine-2-thione)-1,2-dicyano-digold(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'SHELXTL plus manual additions'
_cell_angle_alpha                103.73(3)
_cell_angle_beta                 90.73(3)
_cell_angle_gamma                112.98(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4654(15)
_cell_length_b                   9.233(2)
_cell_length_c                   11.895(2)
_cell_measurement_reflns_used    1873
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.8
_cell_volume                     728.2(3)
_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  .045
_diffrn_reflns_av_sigmaI/netI    .041
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5410
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time
;
the first 93 reflections were remeasured at the end of
the data collection  10 hours later
;
_diffrn_standards_number         93
_exptl_absorpt_coefficient_mu    20.403
_exptl_absorpt_correction_T_max  .29
_exptl_absorpt_correction_T_min  .10
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.966
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             584
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .06
_refine_diff_density_max         1.911
_refine_diff_density_min         -1.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .94
_refine_ls_goodness_of_fit_obs   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .94
_refine_ls_restrained_S_obs      1.00
_refine_ls_R_factor_all          .042
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         -.005
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0650P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .093
_refine_ls_wR_factor_obs         .089
_reflns_number_observed          2124
_reflns_number_total             2545
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1525.cif
_cod_data_source_block           I
_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^)+(0.0650P)^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^)+(0.0650P)^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_cell_volume        728.1(3)
_cod_database_code               2011072
_cod_database_fobs_code          2011072