#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:48:09 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179078 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/40/4304022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4304022
loop_
_publ_author_name
'Mohamed Osman Awaleh'
'François Baril-Robert'
'Christian Reber'
'Antonella Badia'
'François Brisse'
_publ_contact_author_address
;
      Université de Montréal
      Département de Chimie
      C.P. 6128, Succ. Centre-ville
      Montréal, Québec
      Canada, H3C 3J7
;
_publ_contact_author_email       francois.brisse@umontreal.ca
_publ_contact_author_fax         '+1 514 343 7586'
_publ_contact_author_name        'Dr François Brisse'
_publ_contact_author_phone       '+1 514 343 2088'
_publ_section_title
;
Gold(I)-Dithioether Supramolecular Polymers: Synthesis, Characterization,
and Luminescence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2964
_journal_page_last               2974
_journal_paper_doi               10.1021/ic701275k
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C15 H16 Au2 Cl2 S2'
_chemical_formula_sum            'C15 H16 Au2 Cl2 S2'
_chemical_formula_weight         725.23
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.798(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6096(3)
_cell_length_b                   8.5159(2)
_cell_length_c                   19.0202(5)
_cell_measurement_reflns_used    8008
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      72.86
_cell_measurement_theta_min      3.90
_cell_volume                     1833.74(8)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart 2000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22306
_diffrn_reflns_theta_full        72.90
_diffrn_reflns_theta_max         72.90
_diffrn_reflns_theta_min         3.90
_diffrn_standards_decay_%        -0.80
_diffrn_standards_number         124
_exptl_absorpt_coefficient_mu    34.373
_exptl_absorpt_correction_T_max  0.175
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.530
_refine_diff_density_min         -2.102
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0666P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                3211
_reflns_number_total             3631
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic701275k-file.005.cif
_cod_data_source_block           Complex4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (31
time).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.53044(2) 0.78948(3) 0.556157(14) 0.03455(11) Uani 1 1 d . . .
Au2 Au 0.32413(2) 0.94596(4) 0.628796(15) 0.04272(12) Uani 1 1 d . . .
Cl1 Cl 0.65392(16) 0.7804(2) 0.66721(10) 0.0484(4) Uani 1 1 d . . .
Cl2 Cl 0.29199(17) 1.1844(2) 0.57581(13) 0.0573(5) Uani 1 1 d . . .
S1 S 0.41288(13) 0.80769(17) 0.44466(8) 0.0334(3) Uani 1 1 d . . .
S2 S 0.34160(16) 0.7962(2) 0.17999(9) 0.0448(4) Uani 1 1 d . . .
C11 C 0.2652(6) 0.7812(8) 0.4545(3) 0.0382(14) Uani 1 1 d . . .
C12 C 0.1846(6) 0.8964(10) 0.4271(5) 0.0515(18) Uani 1 1 d . . .
H12 H 0.2056 0.9816 0.4012 0.062 Uiso 1 1 calc R . .
C13 C 0.0693(8) 0.8824(13) 0.4392(6) 0.075(3) Uani 1 1 d . . .
H13 H 0.0128 0.9601 0.4215 0.090 Uiso 1 1 calc R . .
C14 C 0.0394(7) 0.7592(13) 0.4757(5) 0.065(2) Uani 1 1 d . . .
H14 H -0.0379 0.7516 0.4830 0.078 Uiso 1 1 calc R . .
C15 C 0.1192(7) 0.6462(12) 0.5021(4) 0.057(2) Uani 1 1 d . . .
H15 H 0.0966 0.5615 0.5278 0.069 Uiso 1 1 calc R . .
C16 C 0.2325(6) 0.6534(10) 0.4920(4) 0.0462(16) Uani 1 1 d . . .
H16 H 0.2871 0.5738 0.5099 0.055 Uiso 1 1 calc R . .
C17 C 0.4325(6) 0.6316(7) 0.3931(4) 0.0382(14) Uani 1 1 d . . .
H17A H 0.5167 0.6163 0.3946 0.046 Uiso 1 1 calc R . .
H17B H 0.4038 0.5394 0.4148 0.046 Uiso 1 1 calc R . .
C18 C 0.3647(6) 0.6482(8) 0.3149(4) 0.0411(15) Uani 1 1 d . . .
H18A H 0.3660 0.5475 0.2901 0.049 Uiso 1 1 calc R . .
H18B H 0.2822 0.6740 0.3140 0.049 Uiso 1 1 calc R . .
C19 C 0.4165(6) 0.7745(9) 0.2747(4) 0.0433(16) Uani 1 1 d . . .
H19A H 0.4998 0.7500 0.2773 0.052 Uiso 1 1 calc R . .
H19B H 0.4134 0.8752 0.2992 0.052 Uiso 1 1 calc R . .
C21 C 0.1954(7) 0.8510(9) 0.1843(4) 0.0462(16) Uani 1 1 d . . .
C22 C 0.1729(10) 1.0101(11) 0.1868(5) 0.066(2) Uani 1 1 d . . .
H22 H 0.2338 1.0845 0.1906 0.079 Uiso 1 1 calc R . .
C23 C 0.0548(15) 1.0570(15) 0.1835(6) 0.091(4) Uani 1 1 d . . .
H23 H 0.0366 1.1644 0.1842 0.110 Uiso 1 1 calc R . .
C24 C -0.0322(12) 0.9494(18) 0.1792(6) 0.095(5) Uani 1 1 d . . .
H24 H -0.1097 0.9831 0.1778 0.114 Uiso 1 1 calc R . .
C25 C -0.0090(8) 0.7939(14) 0.1770(5) 0.071(3) Uani 1 1 d . . .
H25 H -0.0704 0.7201 0.1729 0.085 Uiso 1 1 calc R . .
C26 C 0.1063(7) 0.7444(10) 0.1809(4) 0.0502(17) Uani 1 1 d . . .
H26 H 0.1232 0.6364 0.1812 0.060 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 AU1 CL1 . . . 177.37(6) y
S1 AU1 AU2 . . . 91.24(4) y
CL1 AU1 AU2 . . . 89.51(5) y
CL2 AU2 S2 . . 4_576 175.73(7) y
CL2 AU2 AU1 . . . 103.86(5) y
S2 AU2 AU1 4_576 . . 78.96(4) y
C11 S1 C17 . . . 100.9(3) y
C11 S1 AU1 . . . 106.7(2) y
C17 S1 AU1 . . . 109.0(2) y
C21 S2 C19 . . . 103.4(3) y
C21 S2 AU2 . . 4_575 105.2(3) y
C19 S2 AU2 . . 4_575 108.0(3) y
C12 C11 C16 . . . 120.6(7) y
C12 C11 S1 . . . 117.4(6) y
C16 C11 S1 . . . 121.9(6) y
C11 C12 C13 . . . 117.9(9) y
C11 C12 H12 . . . 121 ?
C13 C12 H12 . . . 121 ?
C14 C13 C12 . . . 120.8(9) y
C14 C13 H13 . . . 119.6 ?
C12 C13 H13 . . . 119.6 ?
C13 C14 C15 . . . 120.8(8) y
C13 C14 H14 . . . 119.6 ?
C15 C14 H14 . . . 119.6 ?
C14 C15 C16 . . . 121.0(8) y
C14 C15 H15 . . . 119.5 ?
C16 C15 H15 . . . 119.5 ?
C15 C16 C11 . . . 118.9(8) y
C15 C16 H16 . . . 120.6 ?
C11 C16 H16 . . . 120.6 ?
C18 C17 S1 . . . 110.3(4) y
C18 C17 H17A . . . 109.6 ?
S1 C17 H17A . . . 109.6 ?
C18 C17 H17B . . . 109.6 ?
S1 C17 H17B . . . 109.6 ?
H17A C17 H17B . . . 108.1 ?
C19 C18 C17 . . . 112.3(5) y
C19 C18 H18A . . . 109.1 ?
C17 C18 H18A . . . 109.1 ?
C19 C18 H18B . . . 109.1 ?
C17 C18 H18B . . . 109.1 ?
H18A C18 H18B . . . 107.9 ?
C18 C19 S2 . . . 114.4(5) y
C18 C19 H19A . . . 108.7 ?
S2 C19 H19A . . . 108.7 ?
C18 C19 H19B . . . 108.7 ?
S2 C19 H19B . . . 108.7 ?
H19A C19 H19B . . . 107.6 ?
C26 C21 C22 . . . 120.4(8) y
C26 C21 S2 . . . 122.9(6) y
C22 C21 S2 . . . 116.6(7) y
C21 C22 C23 . . . 117.6(10) y
C21 C22 H22 . . . 121.2 ?
C23 C22 H22 . . . 121.2 ?
C24 C23 C22 . . . 121.0(12) y
C24 C23 H23 . . . 119.5 ?
C22 C23 H23 . . . 119.5 ?
C23 C24 C25 . . . 120.9(13) y
C23 C24 H24 . . . 119.5 ?
C25 C24 H24 . . . 119.5 ?
C24 C25 C26 . . . 119.4(10) y
C24 C25 H25 . . . 120.3 ?
C26 C25 H25 . . . 120.3 ?
C21 C26 C25 . . . 120.7(9) y
C21 C26 H26 . . . 119.6 ?
C25 C26 H26 . . . 119.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 S1 . . 2.2587(15) y
Au1 Cl1 . . 2.2762(17) y
Au1 Au2 . . 3.2997(4) y
Au2 Cl2 . . 2.260(2) y
Au2 S2 . 4_576 2.2705(19) y
S1 C11 . . 1.780(7) y
S1 C17 . . 1.833(7) y
S2 C21 . . 1.780(8) y
S2 C19 . . 1.829(7) y
S2 Au2 . 4_575 2.2705(19) y
C11 C12 . . 1.376(10) y
C11 C16 . . 1.399(11) y
C12 C13 . . 1.412(12) y
C12 H12 . . 0.94 ?
C13 C14 . . 1.346(15) y
C13 H13 . . 0.94 ?
C14 C15 . . 1.352(14) y
C14 H14 . . 0.94 ?
C15 C16 . . 1.372(11) y
C15 H15 . . 0.94 ?
C16 H16 . . 0.94 ?
C17 C18 . . 1.528(9) y
C17 H17a . . 0.98 ?
C17 H17b . . 0.98 ?
C18 C19 . . 1.518(9) y
C18 H18a . . 0.98 ?
C18 H18b . . 0.98 ?
C19 H19a . . 0.98 ?
C19 H19b . . 0.98 ?
C21 C26 . . 1.368(12) y
C21 C22 . . 1.382(12) y
C22 C23 . . 1.416(18) y
C22 H22 . . 0.94 ?
C23 C24 . . 1.353(19) y
C23 H23 . . 0.94 ?
C24 C25 . . 1.354(16) y
C24 H24 . . 0.94 ?
C25 C26 . . 1.390(11) y
C25 H25 . . 0.94 ?
C26 H26 . . 0.94 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S1 AU1 AU2 CL2 . . . . -59.60(7) ?
CL1 AU1 AU2 CL2 . . . . 117.88(7) ?
S1 AU1 AU2 S2 . . . 4_576 117.11(6) ?
CL1 AU1 AU2 S2 . . . 4_576 -65.41(6) ?
AU2 AU1 S1 C11 . . . . -32.8(2) ?
AU2 AU1 S1 C17 . . . . -141.0(2) ?
C17 S1 C11 C12 . . . . -120.9(6) ?
AU1 S1 C11 C12 . . . . 125.3(5) ?
C17 S1 C11 C16 . . . . 62.6(6) ?
AU1 S1 C11 C16 . . . . -51.3(6) ?
C16 C11 C12 C13 . . . . 1.1(12) ?
S1 C11 C12 C13 . . . . -175.5(7) ?
C11 C12 C13 C14 . . . . -0.7(15) ?
C12 C13 C14 C15 . . . . 0.4(16) ?
C13 C14 C15 C16 . . . . -0.5(14) ?
C14 C15 C16 C11 . . . . 0.8(12) ?
C12 C11 C16 C15 . . . . -1.1(11) ?
S1 C11 C16 C15 . . . . 175.3(6) ?
C11 S1 C17 C18 . . . . 74.1(5) ?
AU1 S1 C17 C18 . . . . -173.7(4) ?
S1 C17 C18 C19 . . . . 67.5(7) ?
C17 C18 C19 S2 . . . . 178.4(5) ?
C21 S2 C19 C18 . . . . 61.7(7) ?
AU2 S2 C19 C18 4_575 . . . -49.5(6) ?
C19 S2 C21 C26 . . . . -93.1(7) ?
AU2 S2 C21 C26 4_575 . . . 20.1(7) ?
C19 S2 C21 C22 . . . . 90.9(6) ?
AU2 S2 C21 C22 4_575 . . . -155.9(6) ?
C26 C21 C22 C23 . . . . -1.9(13) ?
S2 C21 C22 C23 . . . . 174.2(7) ?
C21 C22 C23 C24 . . . . 1.0(15) ?
C22 C23 C24 C25 . . . . -0.9(17) ?
C23 C24 C25 C26 . . . . 1.5(16) ?
C22 C21 C26 C25 . . . . 2.6(12) ?
S2 C21 C26 C25 . . . . -173.3(6) ?
C24 C25 C26 C21 . . . . -2.4(13) ?
