#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/26/2012617.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_2012617
loop_
_publ_author_name
'Piro, Oscar E.'
'Castellano, Eduardo E.'
'Piatti, Roberto C. V.'
'Bolzán, Agustín E.'
'Arvia, Alejandro J.'
_publ_section_title
;
 Two thiourea-containing gold(I) complexes
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m252
_journal_page_last               m255
_journal_paper_doi               10.1107/S0108270102003062
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Au (C H4 N2 S)2] Cl'
_chemical_formula_moiety         'C2 H8 Au Cl N4 S2'
_chemical_formula_sum            'C2 H8 Au Cl N4 S2'
_chemical_formula_weight         384.66
_chemical_name_systematic
;
Bis(thiourea-\kS)gold(I) chloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX-Routine XCAD4'
_cell_angle_alpha                90
_cell_angle_beta                 104.261(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3991(10)
_cell_length_b                   15.510(3)
_cell_length_c                   7.1584(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      8.42
_cell_volume                     903.8(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf-Nonius FR590 with sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1456
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    16.972
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut fragment'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.28
_refine_ls_extinction_coef       0.0086(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_gt           0.031
_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/[σ²(Fo²)+(0.05P)²+2.2P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.089
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                837
_reflns_number_total             1313
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bm1485.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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012617
_cod_database_fobs_code          2012617
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Au 0.0000 0.0000 0.0000 0.0543(2) Uani d S 1 . . Au
Cl 0.0000 0.37248(16) 0.2500 0.0735(9) Uani d S 1 . . Cl
S 0.1061(3) 0.13572(11) 0.0170(3) 0.0638(6) Uani d . 1 . . S
N1 0.3262(7) 0.0707(4) 0.3182(11) 0.0609(16) Uani d . 1 . . N
H1A 0.4006 0.0756 0.4243 0.073 Uiso calc R 1 . . H
H1B 0.3001 0.0206 0.2687 0.073 Uiso calc R 1 . . H
N2 0.2936(8) 0.2144(4) 0.3085(10) 0.0631(17) Uani d . 1 . . N
H2A 0.3682 0.2185 0.4147 0.076 Uiso calc R 1 . . H
H2B 0.2463 0.2601 0.2532 0.076 Uiso calc R 1 . . H
C 0.2527(8) 0.1395(4) 0.2319(10) 0.0448(13) Uani d . 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Au 0.0697(3) 0.0387(2) 0.0549(3) 0.00474(17) 0.01620(18) -0.00512(16)
Cl 0.0636(17) 0.0399(12) 0.100(2) 0.000 -0.0126(15) 0.000
S 0.0960(16) 0.0407(9) 0.0518(9) -0.0002(9) 0.0131(9) 0.0061(8)
N1 0.054(3) 0.047(3) 0.080(5) 0.015(3) 0.013(3) 0.009(3)
N2 0.062(4) 0.040(3) 0.079(4) -0.002(3) 0.002(3) 0.008(3)
C 0.042(3) 0.038(3) 0.059(4) 0.001(2) 0.021(3) 0.007(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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_site_symmetry_3
_geom_angle
S Au S 5 180
C S Au . 105.3(2)
C N1 H1A . 120
C N1 H1B . 120
H1A N1 H1B . 120
C N2 H2A . 120
C N2 H2B . 120
H2A N2 H2B . 120
N2 C N1 . 119.1(7)
N2 C S . 117.9(5)
N1 C S . 123.0(6)
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
Au S . 2.278(2) ?
S C . 1.718(7) ?
N1 C . 1.309(8) ?
N1 H1A . 0.8600 ?
N1 H1B . 0.8600 ?
N2 C . 1.294(8) ?
N2 H2A . 0.8600 ?
N2 H2B . 0.8600 ?
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
N1 H1A Cl 7_556 0.86 2.41 3.200(7) 152
N1 H1B Cl 3_545 0.86 2.87 3.489(6) 131
N2 H2A Cl 7_556 0.86 2.77 3.480(7) 141
N2 H2A S 8_556 0.86 2.99 3.548(6) 125
N2 H2B Cl . 0.86 2.70 3.429(7) 143
N2 H2B S 7 0.86 3.01 3.536(6) 121
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
N1 C S Au 23.9(6)
N2 C S Au -157.6(5)
