#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:34:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179336 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/33/4323308.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_4323308
loop_
_publ_author_name
'Olga Crespo'
'M. Concepción Gimeno'
'Peter G. Jones'
'Birte Ahrens'
'Antonio Laguna'
_publ_contact_author
;
      For X-ray structures:
      Jones, Peter G.
      Institut für Analytische und Anorganische Chemie
      Technische Universität Braunschweig
      Postfach 3329
      38023 Braunschweig
      Germany
;
_publ_contact_author_email       jones@xray36.anchem.nat.tu-bs.de
_publ_contact_author_fax         '049 531 391-5387'
_publ_contact_author_phone       '049 531 391-5382'
_publ_section_title
;
 Synthesis and Characterization of Gold(I) Complexes with the Ligand
 1,2-Dithiolate-o-carborane. Crystal Structures of
 [Au₂(μ-S₂C₂B₁₀H₁₀)(PPh₃)₂],
 [Au₂(μ-S₂C₂B₁₀H₁₀)(μ-{(PPh₂)₂(CHCH)}], and
 [Au₂(μ-S₂C₂B₁₀H₁₀)(μ-{(PPh₂)₂)(C₆H₄)}]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              495
_journal_page_last               500
_journal_paper_doi               10.1021/ic960822q
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C39 H42 Au2 B10 Cl2 P2 S2'
_chemical_formula_weight         1209.72
_chemical_name_systematic
;
 ?
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.991(3)
_cell_length_b                   22.228(5)
_cell_length_c                   15.067(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     4649.2(19)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       Omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11041
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.606
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       'tapering prism'
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.835
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.158
_refine_ls_goodness_of_fit_all   1.133
_refine_ls_goodness_of_fit_obs   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5173
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.126
_refine_ls_restrained_S_obs      1.004
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_obs          0.0335
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0292P)²+51.5501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0958
_refine_ls_wR_factor_obs         0.0736
_reflns_number_observed          3860
_reflns_number_total             5182
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960822q_1.cif
_cod_data_source_block           triau
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (28 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (75
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+51.5501P] 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^)+(0.0292P)^2^+51.5501P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323308
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_type_symbol
_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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Au Au 0.58314(2) 0.756187(9) 0.32702(2) 0.02904(13) Uani 1 d . .
S S 0.62224(12) 0.82265(7) 0.21764(12) 0.0358(8) Uani 1 d . .
C1 C 0.5608(4) 0.8901(3) 0.2382(4) 0.030(3) Uani 1 d . .
B1 B 0.5341(5) 0.9096(3) 0.3423(5) 0.031(2) Uiso 1 d . .
H1 H 0.5564(5) 0.8812(3) 0.4026(5) 0.037 Uiso 1 calc R .
B2 B 0.4229(6) 0.9500(4) 0.3281(6) 0.037(2) Uiso 1 d . .
H2 H 0.3728(6) 0.9497(4) 0.3805(6) 0.044 Uiso 1 calc R .
B3 B 0.6199(6) 0.9504(3) 0.2884(5) 0.035(2) Uiso 1 d . .
H3 H 0.6986(6) 0.9506(3) 0.3140(5) 0.041 Uiso 1 calc R .
B4 B 0.5342(6) 0.9898(4) 0.3445(6) 0.040(2) Uiso 1 d . .
H4 H 0.5564(6) 1.0160(4) 0.4072(6) 0.048 Uiso 1 calc R .
B5 B 0.5609(6) 1.0143(4) 0.2385(6) 0.044(2) Uiso 1 d . .
H5 H 0.6011(6) 1.0572(4) 0.2310(6) 0.053 Uiso 1 calc R .
P P 0.55234(11) 0.69573(7) 0.44069(11) 0.0281(8) Uani 1 d . .
C11 C 0.4275(4) 0.6707(3) 0.4322(4) 0.033(3) Uani 1 d DU .
C12 C 0.3880(5) 0.6434(3) 0.3527(5) 0.043(4) Uani 1 d DU .
H12 H 0.4253(5) 0.6400(3) 0.3044(5) 0.052 Uiso 1 calc R .
C13 C 0.2947(5) 0.6212(3) 0.3435(6) 0.052(4) Uani 1 d DU .
H13 H 0.2684(5) 0.6020(3) 0.2896(6) 0.063 Uiso 1 calc R .
C14 C 0.2407(5) 0.6271(4) 0.4128(6) 0.055(4) Uani 1 d DU .
H14 H 0.1767(5) 0.6121(4) 0.4062(6) 0.066 Uiso 1 calc R .
C15 C 0.2773(5) 0.6544(4) 0.4916(6) 0.057(4) Uani 1 d DU .
H15 H 0.2388(5) 0.6583(4) 0.5390(6) 0.069 Uiso 1 calc R .
C16 C 0.3720(5) 0.6765(3) 0.5015(5) 0.044(3) Uani 1 d DU .
H16 H 0.3979(5) 0.6954(3) 0.5558(5) 0.053 Uiso 1 calc R .
C21 C 0.6231(4) 0.6276(3) 0.4566(4) 0.030(3) Uani 1 d DU .
C22 C 0.7146(5) 0.6260(3) 0.4301(5) 0.040(3) Uani 1 d DU .
H22 H 0.7389(5) 0.6601(3) 0.4022(5) 0.048 Uiso 1 calc R .
C23 C 0.7708(5) 0.5742(3) 0.4445(5) 0.045(4) Uani 1 d DU .
H23 H 0.8333(5) 0.5731(3) 0.4263(5) 0.054 Uiso 1 calc R .
C24 C 0.7359(5) 0.5247(3) 0.4851(5) 0.043(4) Uani 1 d DU .
H24 H 0.7744(5) 0.4895(3) 0.4942(5) 0.052 Uiso 1 calc R .
C25 C 0.6461(5) 0.5259(3) 0.5123(5) 0.045(4) Uani 1 d DU .
H25 H 0.6227(5) 0.4920(3) 0.5413(5) 0.054 Uiso 1 calc R .
C26 C 0.5890(5) 0.5775(3) 0.4971(5) 0.038(3) Uani 1 d DU .
H26 H 0.5262(5) 0.5782(3) 0.5149(5) 0.046 Uiso 1 calc R .
C31 C 0.5736(4) 0.7375(3) 0.5444(4) 0.031(3) Uani 1 d DU .
C32 C 0.5263(5) 0.7931(3) 0.5479(5) 0.037(3) Uani 1 d DU .
H32 H 0.4845(5) 0.8069(3) 0.4975(5) 0.044 Uiso 1 calc R .
C33 C 0.5405(5) 0.8276(3) 0.6248(5) 0.039(4) Uani 1 d DU .
H33 H 0.5087(5) 0.8652(3) 0.6271(5) 0.047 Uiso 1 calc R .
C34 C 0.6010(5) 0.8073(3) 0.6980(5) 0.042(4) Uani 1 d DU .
H34 H 0.6106(5) 0.8312(3) 0.7507(5) 0.050 Uiso 1 calc R .
C35 C 0.6476(5) 0.7529(3) 0.6956(5) 0.040(3) Uani 1 d DU .
H35 H 0.6888(5) 0.7393(3) 0.7465(5) 0.048 Uiso 1 calc R .
C36 C 0.6342(5) 0.7179(3) 0.6184(5) 0.037(3) Uani 1 d DU .
H36 H 0.6667(5) 0.6804(3) 0.6165(5) 0.044 Uiso 1 calc R .
C3 C 0.5000 0.5082(12) 0.2500 0.144(4) Uiso 1 d SU .
C4 C 0.4195(13) 0.4872(9) 0.2349(12) 0.144(4) Uiso 1 d U .
C5 C 0.3978(13) 0.4195(9) 0.2149(12) 0.144(4) Uiso 1 d U .
C6 C 0.5000 0.3876(12) 0.2500 0.144(4) Uiso 1 d SU .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P Au S 175.75(6) . . y
P Au Au 111.97(4) . 2_655 y
S Au Au 71.83(5) . 2_655 y
C1 S Au 104.53(22) . . y
B2 C1 B3 63.25(42) 2_655 . y
B2 C1 B1 113.58(50) 2_655 . y
B3 C1 B1 62.77(42) . . y
B2 C1 B1 62.61(42) 2_655 2_655 y
B3 C1 B1 113.53(48) . 2_655 y
B1 C1 B1 109.87(48) . 2_655 y
B2 C1 S 117.21(46) 2_655 . y
B3 C1 S 121.65(45) . . y
B1 C1 S 122.68(44) . . y
B1 C1 S 115.72(44) 2_655 . y
B2 C1 C1 108.57(43) 2_655 2_655 y
B3 C1 C1 109.53(44) . 2_655 y
B1 C1 C1 59.64(43) . 2_655 y
B1 C1 C1 58.19(41) 2_655 2_655 y
S C1 C1 122.02(20) . 2_655 y
C1 B1 C1 62.17(45) . 2_655 y
C1 B1 B3 58.34(39) . . y
C1 B1 B3 108.05(53) 2_655 . y
C1 B1 B4 105.76(52) . . y
C1 B1 B4 105.18(51) 2_655 . y
B3 B1 B4 60.00(44) . . y
C1 B1 B2 107.72(53) . . y
C1 B1 B2 57.56(39) 2_655 . y
B3 B1 B2 108.44(53) . . y
B4 B1 B2 59.88(43) . . y
C1 B2 B5 105.28(56) 2_655 2_655 y
C1 B2 B4 107.02(55) 2_655 . y
B5 B2 B4 60.55(46) 2_655 . y
C1 B2 B3 58.52(41) 2_655 2_655 y
B5 B2 B3 59.40(46) 2_655 2_655 y
B4 B2 B3 108.37(57) . 2_655 y
C1 B2 B1 59.83(41) 2_655 . y
B5 B2 B1 107.54(56) 2_655 . y
B4 B2 B1 59.95(43) . . y
B3 B2 B1 107.54(55) 2_655 . y
C1 B3 B5 105.63(54) . . y
C1 B3 B1 58.89(41) . . y
B5 B3 B1 107.37(55) . . y
C1 B3 B4 106.25(54) . . y
B5 B3 B4 59.99(46) . . y
B1 B3 B4 60.09(44) . . y
C1 B3 B2 58.23(41) . 2_655 y
B5 B3 B2 60.13(46) . 2_655 y
B1 B3 B2 106.46(53) . 2_655 y
B4 B3 B2 107.85(55) . 2_655 y
B5 B4 B3 59.54(46) . . y
B5 B4 B1 106.88(58) . . y
B3 B4 B1 59.91(44) . . y
B5 B4 B2 107.82(60) . . y
B3 B4 B2 108.60(57) . . y
B1 B4 B2 60.17(43) . . y
B5 B4 B5 59.90(57) . 2_655 y
B3 B4 B5 107.65(60) . 2_655 y
B1 B4 B5 106.99(58) . 2_655 y
B2 B4 B5 59.62(46) . 2_655 y
B3 B5 B4 60.47(47) . . y
B3 B5 B2 60.47(46) . 2_655 y
B4 B5 B2 108.50(60) . 2_655 y
B3 B5 B5 108.98(52) . 2_655 y
B4 B5 B5 60.65(55) . 2_655 y
B2 B5 B5 107.62(52) 2_655 2_655 y
B3 B5 B4 108.65(59) . 2_655 y
B4 B5 B4 108.30(62) . 2_655 y
B2 B5 B4 59.83(46) 2_655 2_655 y
B5 B5 B4 59.44(54) 2_655 2_655 y
C21 P C31 106.67(28) . . y
C21 P C11 104.93(27) . . y
C31 P C11 105.70(29) . . y
C21 P Au 116.46(21) . . y
C31 P Au 108.81(20) . . y
C11 P Au 113.56(21) . . y
C16 C11 C12 119.32(64) . . ?
C16 C11 P 122.81(51) . . ?
C12 C11 P 117.84(51) . . ?
C13 C12 C11 120.52(73) . . ?
C14 C13 C12 119.47(77) . . ?
C13 C14 C15 121.36(74) . . ?
C14 C15 C16 119.40(76) . . ?
C11 C16 C15 119.91(72) . . ?
C26 C21 C22 119.23(59) . . ?
C26 C21 P 121.27(47) . . ?
C22 C21 P 119.47(45) . . ?
C21 C22 C23 119.87(62) . . ?
C24 C23 C22 120.29(64) . . ?
C25 C24 C23 120.43(64) . . ?
C24 C25 C26 119.49(63) . . ?
C21 C26 C25 120.68(62) . . ?
C36 C31 C32 119.45(63) . . ?
C36 C31 P 123.44(47) . . ?
C32 C31 P 117.10(49) . . ?
C33 C32 C31 119.99(64) . . ?
C34 C33 C32 119.86(62) . . ?
C35 C34 C33 120.77(67) . . ?
C34 C35 C36 119.86(65) . . ?
C31 C36 C35 120.06(60) . . ?
C4 C3 C4 134.80(327) . 2_655 ?
C3 C4 C5 124.16(218) . . ?
C4 C5 C6 102.52(159) . . ?
C5 C6 C5 128.20(218) 2_655 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au P 2.2603(17) . y
Au S 2.3286(17) . y
Au Au 3.0746(9) 2_655 y
S C1 1.7742(63) . y
C1 B2 1.6972(99) 2_655 y
C1 B3 1.7024(95) . y
C1 B1 1.7124(99) . y
C1 B1 1.7387(96) 2_655 y
C1 C1 1.7820(124) 2_655 y
B1 C1 1.7387(96) 2_655 y
B1 B3 1.7785(107) . y
B1 B4 1.7817(109) . y
B1 B2 1.7857(105) . y
B2 C1 1.6972(99) 2_655 y
B2 B5 1.7766(118) 2_655 y
B2 B4 1.7805(113) . y
B2 B3 1.7827(112) 2_655 y
B3 B5 1.7636(115) . y
B3 B4 1.7802(114) . y
B3 B2 1.7827(112) 2_655 y
B4 B5 1.7716(121) . y
B4 B5 1.7932(121) 2_655 y
B5 B2 1.7766(118) 2_655 y
B5 B5 1.7799(174) 2_655 y
B5 B4 1.7932(121) 2_655 y
P C21 1.8096(61) . y
P C31 1.8111(68) . y
P C11 1.8221(65) . y
C11 C16 1.3833(89) . ?
C11 C12 1.3939(90) . ?
C12 C13 1.3871(93) . ?
C13 C14 1.3678(107) . ?
C14 C15 1.3745(108) . ?
C15 C16 1.4035(94) . ?
C21 C26 1.3816(81) . ?
C21 C22 1.3877(84) . ?
C22 C23 1.3953(86) . ?
C23 C24 1.3761(93) . ?
C24 C25 1.3703(94) . ?
C25 C26 1.4008(85) . ?
C31 C36 1.3837(87) . ?
C31 C32 1.4043(79) . ?
C32 C33 1.3828(90) . ?
C33 C34 1.3802(94) . ?
C34 C35 1.3758(89) . ?
C35 C36 1.3938(91) . ?
C3 C4 1.2139(189) . ?
C3 C4 1.2139(188) 2_655 ?
C4 C5 1.5574(229) . ?
C5 C6 1.6243(197) . ?
C6 C5 1.6243(198) 2_655 ?
