#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:31:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179332 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/29/4322972.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_4322972
loop_
_publ_author_name
'M. Adnan Mansour'
'Rene J. Lachicotte'
'Henry J. Gysling'
'Richard Eisenberg'
_publ_section_title
;
 Syntheses, Molecular Structures, and Spectroscopy of Gold(III) Dithiolate
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4625
_journal_page_last               4632
_journal_paper_doi               10.1021/ic980032b
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C25 H30 Au F6 N2 P S2'
_chemical_formula_weight         764.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                104.537(2)
_cell_angle_beta                 96.592(2)
_cell_angle_gamma                102.455(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1977(2)
_cell_length_b                   11.72920(10)
_cell_length_c                   17.5820(5)
_cell_measurement_temperature    193(2)
_cell_volume                     1380.41(6)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5538
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    5.597
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Dichroic;gr
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    NA
_exptl_crystal_description       'hexagonal P'
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.894
_refine_ls_goodness_of_fit_obs   0.895
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_restrained_S_obs      0.895
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_obs          0.0500
_refine_ls_shift/esd_max         0.060
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0742P)²+0.0217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1179
_refine_ls_wR_factor_obs         0.1062
_reflns_number_observed          2841
_reflns_number_total             3446
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980032b_2.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NA' 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^)+(0.0742P)^2^+0.0217P] 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^)+(0.0742P)^2^+0.0217P] 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               4322972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.22976(7) -0.46888(4) 0.51398(3) 0.0299(2) Uani 1 d . .
S1 S -0.3698(5) -0.6676(3) 0.4486(2) 0.0349(8) Uani 1 d . .
S2 S -0.1834(5) -0.4344(3) 0.3957(2) 0.0442(9) Uani 1 d . .
C1 C -0.3547(17) -0.6815(12) 0.3488(7) 0.033(3) Uani 1 d . .
C2 C -0.4281(20) -0.7934(14) 0.2922(8) 0.052(4) Uani 1 d . .
H2A H -0.4863(20) -0.8621(14) 0.3084(8) 0.063 Uiso 1 calc R .
C3 C -0.4179(21) -0.8076(14) 0.2103(8) 0.048(4) Uani 1 d . .
C4 C -0.3282(22) -0.7061(18) 0.1879(9) 0.067(5) Uani 1 d . .
C5 C -0.2531(19) -0.5936(15) 0.2450(8) 0.053(4) Uani 1 d . .
H5A H -0.1908(19) -0.5255(15) 0.2292(8) 0.063 Uiso 1 calc R .
C6 C -0.2680(17) -0.5798(12) 0.3244(7) 0.035(3) Uani 1 d . .
C7 C -0.3201(29) -0.7384(18) 0.1000(12) 0.034(6) Uiso 0.58(2) d P .
H7A H -0.2564(29) -0.6654(18) 0.0863(12) 0.050 Uiso 0.58(2) calc PR .
H7B H -0.4517(29) -0.7708(18) 0.0690(12) 0.050 Uiso 0.58(2) calc PR .
H7C H -0.2468(29) -0.8000(18) 0.0874(12) 0.050 Uiso 0.58(2) calc PR .
C7A C -0.4821(46) -0.9056(30) 0.1456(20) 0.054(11) Uiso 0.42(2) d P .
H7AA H -0.5448(46) -0.9761(30) 0.1621(20) 0.081 Uiso 0.42(2) calc PR .
H7AB H -0.3727(46) -0.9229(30) 0.1205(20) 0.081 Uiso 0.42(2) calc PR .
H7AC H -0.5754(46) -0.8889(30) 0.1074(20) 0.081 Uiso 0.42(2) calc PR .
N1 N -0.2610(13) -0.4842(8) 0.6276(6) 0.028(2) Uani 1 d . .
N2 N -0.1124(13) -0.2903(8) 0.5818(6) 0.030(2) Uani 1 d . .
C8 C -0.3270(17) -0.5913(10) 0.6455(7) 0.035(3) Uani 1 d . .
H8A H -0.3696(17) -0.6656(10) 0.6039(7) 0.042 Uiso 1 calc R .
C9 C -0.3319(18) -0.5915(11) 0.7219(7) 0.039(3) Uani 1 d . .
H9A H -0.3763(18) -0.6669(11) 0.7330(7) 0.047 Uiso 1 calc R .
C10 C -0.2744(16) -0.4857(11) 0.7844(7) 0.032(3) Uani 1 d . .
C11 C -0.2089(16) -0.3784(11) 0.7657(7) 0.029(3) Uani 1 d . .
H11A H -0.1677(16) -0.3038(11) 0.8071(7) 0.035 Uiso 1 calc R .
C12 C -0.2022(16) -0.3776(10) 0.6867(7) 0.028(3) Uani 1 d . .
C13 C -0.1261(15) -0.2673(10) 0.6619(8) 0.029(3) Uani 1 d . .
C14 C -0.0727(16) -0.1504(10) 0.7113(8) 0.037(3) Uani 1 d . .
H14A H -0.0846(16) -0.1362(10) 0.7659(8) 0.045 Uiso 1 calc R .
C15 C -0.0016(19) -0.0528(11) 0.6829(8) 0.044(3) Uani 1 d . .
C16 C 0.0150(19) -0.0807(12) 0.6037(9) 0.051(4) Uani 1 d . .
H16A H 0.0639(19) -0.0164(12) 0.5819(9) 0.061 Uiso 1 calc R .
C17 C -0.0365(19) -0.1979(12) 0.5549(9) 0.050(4) Uani 1 d . .
H17A H -0.0174(19) -0.2132(12) 0.5011(9) 0.059 Uiso 1 calc R .
C18 C -0.2761(18) -0.4930(11) 0.8709(7) 0.040(3) Uani 1 d . .
C19 C -0.1236(24) -0.5630(13) 0.8892(8) 0.066(5) Uani 1 d . .
H19A H -0.1565(24) -0.6436(13) 0.8502(8) 0.099 Uiso 1 calc R .
H19B H -0.1231(24) -0.5723(13) 0.9430(8) 0.099 Uiso 1 calc R .
H19C H 0.0047(24) -0.5172(13) 0.8858(8) 0.099 Uiso 1 calc R .
C20 C -0.4768(21) -0.5631(13) 0.8777(9) 0.063(4) Uani 1 d . .
H20A H -0.5123(21) -0.6437(13) 0.8387(9) 0.095 Uiso 1 calc R .
H20B H -0.5720(21) -0.5180(13) 0.8671(9) 0.095 Uiso 1 calc R .
H20C H -0.4743(21) -0.5723(13) 0.9317(9) 0.095 Uiso 1 calc R .
C21 C -0.2218(20) -0.3677(12) 0.9326(8) 0.054(4) Uani 1 d . .
H21A H -0.0939(20) -0.3222(12) 0.9285(8) 0.081 Uiso 1 calc R .
H21B H -0.2190(20) -0.3779(12) 0.9863(8) 0.081 Uiso 1 calc R .
H21C H -0.3177(20) -0.3229(12) 0.9224(8) 0.081 Uiso 1 calc R .
C22 C 0.0507(24) 0.0787(12) 0.7378(9) 0.061(4) Uani 1 d . .
C23 C 0.2211(28) 0.0919(14) 0.8018(9) 0.093(7) Uani 1 d . .
H23A H 0.1862(28) 0.0320(14) 0.8312(9) 0.140 Uiso 1 calc R .
H23B H 0.2550(28) 0.1742(14) 0.8388(9) 0.140 Uiso 1 calc R .
H23C H 0.3321(28) 0.0782(14) 0.7767(9) 0.140 Uiso 1 calc R .
C24 C -0.1236(28) 0.0973(14) 0.7765(11) 0.089(6) Uani 1 d . .
H24A H -0.2337(28) 0.0878(14) 0.7351(11) 0.134 Uiso 1 calc R .
H24B H -0.0922(28) 0.1792(14) 0.8137(11) 0.134 Uiso 1 calc R .
H24C H -0.1568(28) 0.0367(14) 0.8056(11) 0.134 Uiso 1 calc R .
C25 C 0.1034(27) 0.1704(12) 0.6920(10) 0.085(6) Uani 1 d . .
H25A H -0.0067(27) 0.1611(12) 0.6505(10) 0.127 Uiso 1 calc R .
H25B H 0.2147(27) 0.1568(12) 0.6670(10) 0.127 Uiso 1 calc R .
H25C H 0.1365(27) 0.2529(12) 0.7286(10) 0.127 Uiso 1 calc R .
P1 P 0.5000 0.0000 0.5000 0.0497(14) Uani 1 d S .
F1 F 0.2958(12) -0.0979(8) 0.4670(6) 0.085(3) Uani 1 d . .
F2 F 0.6066(14) -0.1043(8) 0.4704(6) 0.092(3) Uani 1 d . .
F3 F 0.4957(14) 0.0303(8) 0.4175(5) 0.083(3) Uani 1 d . .
P2 P 0.0000 0.0000 1.0000 0.075(2) Uani 1 d S .
F4 F -0.0915(19) 0.0931(9) 0.9691(6) 0.115(4) Uani 1 d . .
F5 F 0.2026(18) 0.0675(10) 0.9861(6) 0.124(4) Uani 1 d . .
F6 F -0.0427(16) -0.0891(7) 0.9100(5) 0.093(3) Uani 1 d . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N2 Au N1 79.4(4) . . ?
N2 Au S2 95.5(3) . . ?
N1 Au S2 174.9(3) . . ?
N2 Au S1 175.1(3) . . ?
N1 Au S1 95.9(3) . . ?
S2 Au S1 89.20(12) . . ?
C1 S1 Au 105.4(5) . . ?
C6 S2 Au 104.8(4) . . ?
C2 C1 C6 119.1(11) . . ?
C2 C1 S1 120.0(11) . . ?
C6 C1 S1 120.8(9) . . ?
C1 C2 C3 121.3(14) . . ?
C7A C3 C4 110.2(19) . . ?
C7A C3 C2 131.3(20) . . ?
C4 C3 C2 118.5(14) . . ?
C3 C4 C5 120.3(14) . . ?
C3 C4 C7 111.6(16) . . ?
C5 C4 C7 128.1(18) . . ?
C6 C5 C4 121.0(15) . . ?
C5 C6 C1 119.9(12) . . ?
C5 C6 S2 120.6(11) . . ?
C1 C6 S2 119.6(9) . . ?
C12 N1 C8 120.1(10) . . ?
C12 N1 Au 114.7(7) . . ?
C8 N1 Au 125.1(8) . . ?
C17 N2 C13 118.7(11) . . ?
C17 N2 Au 126.2(9) . . ?
C13 N2 Au 115.0(7) . . ?
C9 C8 N1 120.3(11) . . ?
C8 C9 C10 122.1(11) . . ?
C9 C10 C11 117.1(11) . . ?
C9 C10 C18 119.5(10) . . ?
C11 C10 C18 123.4(11) . . ?
C10 C11 C12 121.0(11) . . ?
N1 C12 C11 119.4(10) . . ?
N1 C12 C13 116.2(10) . . ?
C11 C12 C13 124.4(11) . . ?
N2 C13 C14 120.5(10) . . ?
N2 C13 C12 114.3(10) . . ?
C14 C13 C12 125.1(11) . . ?
C15 C14 C13 121.1(12) . . ?
C16 C15 C14 116.1(12) . . ?
C16 C15 C22 123.0(12) . . ?
C14 C15 C22 120.9(12) . . ?
C17 C16 C15 122.5(12) . . ?
N2 C17 C16 120.9(13) . . ?
C21 C18 C20 109.0(10) . . ?
C21 C18 C10 113.0(10) . . ?
C20 C18 C10 109.9(10) . . ?
C21 C18 C19 108.5(10) . . ?
C20 C18 C19 109.7(12) . . ?
C10 C18 C19 106.7(10) . . ?
C23 C22 C25 109.9(14) . . ?
C23 C22 C24 109.6(15) . . ?
C25 C22 C24 110.4(14) . . ?
C23 C22 C15 107.6(12) . . ?
C25 C22 C15 111.6(12) . . ?
C24 C22 C15 107.7(12) . . ?
F3 P1 F3 179.998(3) . 2_656 ?
F3 P1 F2 91.0(5) . . ?
F3 P1 F2 89.0(5) 2_656 . ?
F3 P1 F2 89.0(5) . 2_656 ?
F3 P1 F2 91.0(5) 2_656 2_656 ?
F2 P1 F2 179.999(5) . 2_656 ?
F3 P1 F1 90.6(5) . . ?
F3 P1 F1 89.4(5) 2_656 . ?
F2 P1 F1 89.6(5) . . ?
F2 P1 F1 90.4(5) 2_656 . ?
F3 P1 F1 89.4(5) . 2_656 ?
F3 P1 F1 90.6(5) 2_656 2_656 ?
F2 P1 F1 90.4(5) . 2_656 ?
F2 P1 F1 89.6(5) 2_656 2_656 ?
F1 P1 F1 179.996(1) . 2_656 ?
F5 P2 F5 179.999(4) . 2_557 ?
F5 P2 F4 91.2(7) . 2_557 ?
F5 P2 F4 88.8(7) 2_557 2_557 ?
F5 P2 F4 88.8(7) . . ?
F5 P2 F4 91.2(7) 2_557 . ?
F4 P2 F4 179.999(10) 2_557 . ?
F5 P2 F6 90.0(5) . . ?
F5 P2 F6 90.0(5) 2_557 . ?
F4 P2 F6 89.9(5) 2_557 . ?
F4 P2 F6 90.1(5) . . ?
F5 P2 F6 90.0(5) . 2_557 ?
F5 P2 F6 90.0(5) 2_557 2_557 ?
F4 P2 F6 90.1(5) 2_557 2_557 ?
F4 P2 F6 89.9(5) . 2_557 ?
F6 P2 F6 179.997(5) . 2_557 ?
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 N2 2.068(9) . ?
Au N1 2.084(10) . ?
Au S2 2.264(3) . ?
Au S1 2.269(3) . ?
S1 C1 1.738(12) . ?
S2 C6 1.776(13) . ?
C1 C2 1.38(2) . ?
C1 C6 1.41(2) . ?
C2 C3 1.42(2) . ?
C3 C7A 1.35(3) . ?
C3 C4 1.40(2) . ?
C4 C5 1.39(2) . ?
C4 C7 1.51(2) . ?
C5 C6 1.38(2) . ?
N1 C12 1.356(13) . ?
N1 C8 1.370(15) . ?
N2 C17 1.33(2) . ?
N2 C13 1.38(2) . ?
C8 C9 1.35(2) . ?
C9 C10 1.38(2) . ?
C10 C11 1.38(2) . ?
C10 C18 1.55(2) . ?
C11 C12 1.40(2) . ?
C12 C13 1.48(2) . ?
C13 C14 1.372(15) . ?
C14 C15 1.38(2) . ?
C15 C16 1.37(2) . ?
C15 C22 1.54(2) . ?
C16 C17 1.37(2) . ?
C18 C21 1.53(2) . ?
C18 C20 1.53(2) . ?
C18 C19 1.56(2) . ?
C22 C23 1.52(2) . ?
C22 C25 1.51(2) . ?
C22 C24 1.52(2) . ?
P1 F3 1.577(9) . ?
P1 F3 1.577(9) 2_656 ?
P1 F2 1.591(9) . ?
P1 F2 1.591(9) 2_656 ?
P1 F1 1.599(8) . ?
P1 F1 1.599(8) 2_656 ?
P2 F5 1.579(12) . ?
P2 F5 1.579(12) 2_557 ?
P2 F4 1.564(11) 2_557 ?
P2 F4 1.564(11) . ?
P2 F6 1.615(7) . ?
P2 F6 1.615(7) 2_557 ?
