#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011072.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011072
loop_
_publ_author_name
'Stocker, Fred B.'
'Britton, Doyle'
_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       ω
_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/[σ²(Fo²)+(0.0650P)²] where P = (Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Au1 .67083(5) -.04212(4) .08277(3) .04509(15) Uani d . 1 . Au
C1 .4754(14) -.2554(12) .0901(8) .046(2) Uani d . 1 . C
N1 .3700(13) -.3747(11) .1014(8) .064(2) Uani d . 1 . N
Au2 .61049(5) .13230(4) .32865(3) .04403(15) Uani d . 1 . Au
C2 .6772(16) -.0092(13) .4061(8) .056(3) Uani d . 1 . C
N2 .7093(16) -.0937(13) .4505(9) .075(3) Uani d . 1 . N
S1 .9199(4) .2049(3) .0905(2) .0599(7) Uani d . 1 . S
C11 .9555(12) .2090(10) -.0501(7) .043(2) Uani d . 1 . C
N11 .8629(11) .0908(9) -.1444(6) .051(2) Uani d . 1 . N
H11 .7729(11) -.0015(9) -.1428(6) .061 Uiso calc R 1 . H
N12 1.0886(11) .3334(9) -.0788(7) .055(2) Uani d . 1 . N
H12 1.1635(11) .4224(9) -.0291(7) .066 Uiso calc R 1 . H
C12 .9290(17) .1331(15) -.2521(10) .074(3) Uani d . 1 . C
H12A .8251(17) .1368(15) -.2996(10) .088 Uiso calc R 1 . H
H12B .9776(17) .0569(15) -.2974(10) .088 Uiso calc R 1 . H
C13 1.0950(14) .3039(13) -.2039(9) .059(3) Uani d . 1 . C
H13A 1.2207(14) .3046(13) -.2243(9) .071 Uiso calc R 1 . H
H13B 1.0706(14) .3849(13) -.2331(9) .071 Uiso calc R 1 . H
S2 .5347(4) .2982(3) .2382(2) .0498(5) Uani d . 1 . S
C21 .3810(13) .3629(10) .3220(7) .043(2) Uani d . 1 . C
N21 .3233(12) .4730(10) .3005(7) .057(2) Uani d . 1 . N
H21 .3626(12) .5212(10) .2463(7) .068 Uiso calc R 1 . H
N22 .3032(12) .3159(10) .4129(7) .056(2) Uani d . 1 . N
H22 .3249(12) .2464(10) .4417(7) .067 Uiso calc R 1 . H
C22 .1887(16) .5032(13) .3770(9) .059(3) Uani d . 1 . C
H22A .0618(16) .4718(13) .3345(9) .070 Uiso calc R 1 . H
H22B .2379(16) .6172(13) .4197(9) .070 Uiso calc R 1 . H
C23 .1770(14) .3954(12) .4581(10) .057(3) Uani d . 1 . C
H23A .2241(14) .4601(12) .5380(10) .069 Uiso calc R 1 . H
H23B .0438(14) .3165(12) .4548(10) .069 Uiso calc R 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 Au1 S1 173.6(3) y
C1 Au1 Au2 92.8(3) ?
S1 Au1 Au2 84.79(8) ?
N1 C1 Au1 175.4(9) ?
C2 Au2 S2 179.6(3) y
C2 Au2 Au1 93.4(3) ?
S2 Au2 Au1 86.50(6) ?
N2 C2 Au2 177.8(11) ?
C11 S1 Au1 106.5(3) ?
N12 C11 N11 110.1(8) ?
N12 C11 S1 123.2(7) ?
N11 C11 S1 126.6(7) ?
C11 N11 C12 113.0(8) ?
C11 N11 H11 123.5(5) ?
C12 N11 H11 123.5(5) ?
C11 N12 C13 112.5(8) ?
C11 N12 H12 123.8(5) ?
C13 N12 H12 123.8(5) ?
N11 C12 C13 101.3(8) ?
N11 C12 H12A 111.5(6) ?
C13 C12 H12A 111.5(6) ?
N11 C12 H12B 111.5(6) ?
C13 C12 H12B 111.5(6) ?
H12A C12 H12B 109.3 ?
N12 C13 C12 103.0(8) ?
N12 C13 H13A 111.2(5) ?
C12 C13 H13A 111.2(6) ?
N12 C13 H13B 111.2(5) ?
C12 C13 H13B 111.2(6) ?
H13A C13 H13B 109.1 ?
C21 S2 Au2 106.1(3) ?
N22 C21 N21 109.9(8) ?
N22 C21 S2 128.2(7) ?
N21 C21 S2 121.9(7) ?
C21 N21 C22 112.7(8) ?
C21 N21 H21 123.6(5) ?
C22 N21 H21 123.6(5) ?
C21 N22 C23 111.7(8) ?
C21 N22 H22 124.2(5) ?
C23 N22 H22 124.2(5) ?
N21 C22 C23 102.5(8) ?
N21 C22 H22A 111.3(5) ?
C23 C22 H22A 111.3(6) ?
N21 C22 H22B 111.3(5) ?
C23 C22 H22B 111.3(5) ?
H22A C22 H22B 109.2 ?
N22 C23 C22 103.1(8) ?
N22 C23 H23A 111.1(5) ?
C22 C23 H23A 111.1(5) ?
N22 C23 H23B 111.1(5) ?
C22 C23 H23B 111.1(6) ?
H23A C23 H23B 109.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 Au2 . 3.1167(10) y
Au1 S1 . 2.292(3) y
Au2 S2 . 2.295(3) y
Au1 C1 . 1.964(10) y
Au2 C2 . 1.968(10) y
C1 N1 . 1.117(12) ?
C2 N2 . 1.133(13) ?
S1 C11 . 1.703(9) ?
C11 N12 . 1.314(11) ?
C11 N11 . 1.318(11) ?
N11 C12 . 1.463(13) ?
N11 H11 . .86 ?
N12 C13 . 1.452(13) ?
N12 H12 . .86 ?
C12 C13 . 1.542(14) ?
C12 H12A . .97 ?
C12 H12B . .97 ?
C13 H13A . .97 ?
C13 H13B . .97 ?
S2 C21 . 1.717(9) ?
C21 N22 . 1.318(11) ?
C21 N21 . 1.322(11) ?
N21 C22 . 1.427(12) ?
N21 H21 . .86 ?
N22 C23 . 1.442(12) ?
N22 H22 . .86 ?
C22 C23 . 1.523(15) ?
C22 H22A . .97 ?
C22 H22B . .97 ?
C23 H23A . .97 ?
C23 H23B . .97 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N11 H11 S2 2_655 .86 2.76 3.556(8) 155
N12 H12 N1 1_665 .86 2.14 2.999(12) 172
N21 H21 N1 1_565 .86 2.15 2.988(12) 163
N22 H22 N2 2_656 .86 2.07 2.880(13) 157
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C1 Au1 Au2 C2 57.8(4) y
S1 Au1 Au2 C2 -116.2(3) y
C1 Au1 Au2 S2 -122.5(3) y
S1 Au1 Au2 S2 63.42(10) y
N12 C11 N11 C12 -1.8(11) ?
S1 C11 N11 C12 -179.7(8) ?
N11 C11 N12 C13 -.4(11) ?
S1 C11 N12 C13 177.6(7) ?
C11 N11 C12 C13 3.0(12) ?
C11 N12 C13 C12 2.2(12) ?
N11 C12 C13 N12 -2.9(11) ?
N22 C21 N21 C22 -2.7(11) ?
S2 C21 N21 C22 177.1(7) ?
N21 C21 N22 C23 1.4(11) ?
S2 C21 N22 C23 -178.4(7) ?
C21 N21 C22 C23 2.7(11) ?
C21 N22 C23 C22 .2(10) ?
N21 C22 C23 N22 -1.7(10) ?
