#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:27:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179845 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/41/7014191.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_7014191
loop_
_publ_author_name
'Schneider, Daniel'
'Schier, Annette'
'Schmidbaur, Hubert'
_publ_section_title
;
 Governing the oxidative addition of iodine to gold(I) complexes by
 ligand tuning.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1995
_journal_page_last               2005
_journal_paper_doi               10.1039/b403005b
_journal_year                    2004
_chemical_formula_moiety         '[(oTol3P)AuI0.5I2]'
_chemical_formula_sum            'C21 H21 Au I2 P'
_chemical_formula_weight         755.11
_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-97
_cell_angle_alpha                105.877(1)
_cell_angle_beta                 95.169(1)
_cell_angle_gamma                103.724(1)
_cell_formula_units_Z            2
_cell_length_a                   8.9024(1)
_cell_length_b                   11.6435(2)
_cell_length_c                   11.7222(2)
_cell_measurement_reflns_used    29379
_cell_measurement_temperature    143(2)
_cell_volume                     1119.62(3)
_computing_cell_refinement       HKL2000
_computing_data_collection       XPRESS
_computing_data_reduction        HKL2000
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Nonius DIP 2020 HU'
_diffrn_measurement_method       phi-rotation
_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  0.039
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29379
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    9.400
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   DELABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0319P)²+1.0491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                4607
_reflns_number_total             4650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403005b.txt
_cod_data_source_block           '[(oTol3P)AuI0.5I2]'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014191
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_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 0.288575(14) 0.242128(12) 0.183668(11) 0.02389(6) Uani 1 1 d . . .
I1 I 0.43780(3) 0.32981(3) 0.03584(2) 0.03261(8) Uani 1 1 d . . .
P1 P 0.16380(10) 0.15633(9) 0.31298(8) 0.02220(18) Uani 1 1 d . . .
I2 I 0.12341(3) 0.45150(3) 0.01579(2) 0.03500(8) Uani 1 1 d . . .
C111 C 0.2089(4) 0.0103(3) 0.3065(3) 0.0251(7) Uani 1 1 d . . .
C112 C 0.1979(4) -0.0816(4) 0.1954(4) 0.0288(7) Uani 1 1 d . . .
C113 C 0.2487(5) -0.1848(4) 0.1974(4) 0.0356(9) Uani 1 1 d . . .
H11A H 0.2433 -0.2462 0.1234 0.043 Uiso 1 1 calc R . .
C114 C 0.3073(5) -0.2017(4) 0.3036(5) 0.0443(11) Uani 1 1 d . . .
H11B H 0.3418 -0.2733 0.3018 0.053 Uiso 1 1 calc R . .
C115 C 0.3149(5) -0.1133(4) 0.4120(4) 0.0410(10) Uani 1 1 d . . .
H11C H 0.3531 -0.1250 0.4852 0.049 Uiso 1 1 calc R . .
C116 C 0.2671(4) -0.0077(4) 0.4145(4) 0.0312(8) Uani 1 1 d . . .
H11D H 0.2736 0.0529 0.4893 0.037 Uiso 1 1 calc R . .
C117 C 0.1328(5) -0.0724(4) 0.0757(4) 0.0365(9) Uani 1 1 d . . .
H11E H 0.2056 -0.0057 0.0561 0.044 Uiso 1 1 calc R . .
H11F H 0.0311 -0.0542 0.0801 0.044 Uiso 1 1 calc R . .
H11G H 0.1194 -0.1513 0.0130 0.044 Uiso 1 1 calc R . .
C121 C -0.0480(4) 0.1223(4) 0.2790(3) 0.0296(8) Uani 1 1 d . . .
C122 C -0.1192(5) 0.2156(5) 0.2684(4) 0.0375(9) Uani 1 1 d . . .
C123 C -0.2836(6) 0.1805(7) 0.2361(4) 0.0573(16) Uani 1 1 d . . .
H12A H -0.3341 0.2415 0.2268 0.069 Uiso 1 1 calc R . .
C124 C -0.3726(6) 0.0628(7) 0.2178(5) 0.067(2) Uani 1 1 d . . .
H12B H -0.4830 0.0426 0.1942 0.080 Uiso 1 1 calc R . .
C125 C -0.3044(5) -0.0265(6) 0.2331(5) 0.0595(17) Uani 1 1 d . . .
H12C H -0.3670 -0.1079 0.2236 0.071 Uiso 1 1 calc R . .
C126 C -0.1414(5) 0.0034(5) 0.2629(4) 0.0405(10) Uani 1 1 d . . .
H12D H -0.0936 -0.0589 0.2723 0.049 Uiso 1 1 calc R . .
C127 C -0.0269(7) 0.3506(5) 0.2957(6) 0.0543(14) Uani 1 1 d . . .
H12E H -0.0971 0.3984 0.2763 0.065 Uiso 1 1 calc R . .
H12F H 0.0571 0.3558 0.2472 0.065 Uiso 1 1 calc R . .
H12G H 0.0187 0.3846 0.3813 0.065 Uiso 1 1 calc R . .
C131 C 0.2151(4) 0.2491(3) 0.4716(3) 0.0245(7) Uani 1 1 d . . .
C132 C 0.3696(4) 0.3194(3) 0.5243(3) 0.0264(7) Uani 1 1 d . . .
C133 C 0.3969(5) 0.3868(4) 0.6463(3) 0.0309(8) Uani 1 1 d . . .
H13A H 0.4998 0.4367 0.6832 0.037 Uiso 1 1 calc R . .
C134 C 0.2782(5) 0.3827(4) 0.7148(4) 0.0366(9) Uani 1 1 d . . .
H13B H 0.3007 0.4284 0.7978 0.044 Uiso 1 1 calc R . .
C135 C 0.1269(5) 0.3123(5) 0.6627(4) 0.0386(9) Uani 1 1 d . . .
H13C H 0.0449 0.3094 0.7093 0.046 Uiso 1 1 calc R . .
C136 C 0.0966(5) 0.2460(4) 0.5412(4) 0.0343(9) Uani 1 1 d . . .
H13D H -0.0071 0.1976 0.5049 0.041 Uiso 1 1 calc R . .
C137 C 0.5055(4) 0.3238(4) 0.4560(4) 0.0323(8) Uani 1 1 d . . .
H13E H 0.5035 0.2392 0.4100 0.039 Uiso 1 1 calc R . .
H13F H 0.6042 0.3623 0.5128 0.039 Uiso 1 1 calc R . .
H13G H 0.4971 0.3726 0.4009 0.039 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 0.0033 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
P1 Au1 I1 176.82(2) . . ?
C121 P1 C111 107.01(18) . . ?
C121 P1 C131 104.88(17) . . ?
C111 P1 C131 105.51(16) . . ?
C121 P1 Au1 113.02(13) . . ?
C111 P1 Au1 109.92(12) . . ?
C131 P1 Au1 115.86(12) . . ?
C116 C111 C112 119.3(4) . . ?
C116 C111 P1 118.8(3) . . ?
C112 C111 P1 121.7(3) . . ?
C113 C112 C111 118.2(4) . . ?
C113 C112 C117 118.6(4) . . ?
C111 C112 C117 123.2(4) . . ?
C112 C113 C114 122.4(4) . . ?
C112 C113 H11A 118.8 . . ?
C114 C113 H11A 118.8 . . ?
C115 C114 C113 119.4(4) . . ?
C115 C114 H11B 120.3 . . ?
C113 C114 H11B 120.3 . . ?
C114 C115 C116 120.3(4) . . ?
C114 C115 H11C 119.8 . . ?
C116 C115 H11C 119.8 . . ?
C115 C116 C111 120.4(4) . . ?
C115 C116 H11D 119.8 . . ?
C111 C116 H11D 119.8 . . ?
C112 C117 H11E 109.5 . . ?
C112 C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C112 C117 H11G 109.5 . . ?
H11E C117 H11G 109.5 . . ?
H11F C117 H11G 109.5 . . ?
C126 C121 C122 119.4(4) . . ?
C126 C121 P1 120.1(3) . . ?
C122 C121 P1 120.6(3) . . ?
C121 C122 C123 117.2(5) . . ?
C121 C122 C127 122.7(4) . . ?
C123 C122 C127 120.0(4) . . ?
C124 C123 C122 122.5(5) . . ?
C124 C123 H12A 118.8 . . ?
C122 C123 H12A 118.8 . . ?
C123 C124 C125 120.4(4) . . ?
C123 C124 H12B 119.8 . . ?
C125 C124 H12B 119.8 . . ?
C124 C125 C126 119.2(5) . . ?
C124 C125 H12C 120.4 . . ?
C126 C125 H12C 120.4 . . ?
C121 C126 C125 121.3(5) . . ?
C121 C126 H12D 119.3 . . ?
C125 C126 H12D 119.3 . . ?
C122 C127 H12E 109.5 . . ?
C122 C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C122 C127 H12G 109.5 . . ?
H12E C127 H12G 109.5 . . ?
H12F C127 H12G 109.5 . . ?
C136 C131 C132 120.0(3) . . ?
C136 C131 P1 117.9(3) . . ?
C132 C131 P1 122.0(3) . . ?
C133 C132 C131 117.7(4) . . ?
C133 C132 C137 119.1(3) . . ?
C131 C132 C137 123.2(3) . . ?
C134 C133 C132 121.8(4) . . ?
C134 C133 H13A 119.1 . . ?
C132 C133 H13A 119.1 . . ?
C133 C134 C135 120.2(4) . . ?
C133 C134 H13B 119.9 . . ?
C135 C134 H13B 119.9 . . ?
C134 C135 C136 119.0(4) . . ?
C134 C135 H13C 120.5 . . ?
C136 C135 H13C 120.5 . . ?
C135 C136 C131 121.3(4) . . ?
C135 C136 H13D 119.3 . . ?
C131 C136 H13D 119.3 . . ?
C132 C137 H13E 109.5 . . ?
C132 C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
C132 C137 H13G 109.5 . . ?
H13E C137 H13G 109.5 . . ?
H13F C137 H13G 109.5 . . ?
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
Au1 P1 2.2661(9) . ?
Au1 I1 2.5591(3) . ?
P1 C121 1.815(4) . ?
P1 C111 1.821(4) . ?
P1 C131 1.829(4) . ?
I2 I2 2.7388(6) 2_565 ?
C111 C116 1.412(5) . ?
C111 C112 1.419(5) . ?
C112 C113 1.386(6) . ?
C112 C117 1.511(5) . ?
C113 C114 1.387(7) . ?
C113 H11A 0.9500 . ?
C114 C115 1.384(7) . ?
C114 H11B 0.9500 . ?
C115 C116 1.388(6) . ?
C115 H11C 0.9500 . ?
C116 H11D 0.9500 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C117 H11G 0.9800 . ?
C121 C126 1.388(6) . ?
C121 C122 1.408(6) . ?
C122 C123 1.408(6) . ?
C122 C127 1.521(8) . ?
C123 C124 1.358(10) . ?
C123 H12A 0.9500 . ?
C124 C125 1.366(10) . ?
C124 H12B 0.9500 . ?
C125 C126 1.397(6) . ?
C125 H12C 0.9500 . ?
C126 H12D 0.9500 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C127 H12G 0.9800 . ?
C131 C136 1.390(5) . ?
C131 C132 1.407(5) . ?
C132 C133 1.397(5) . ?
C132 C137 1.508(5) . ?
C133 C134 1.383(6) . ?
C133 H13A 0.9500 . ?
C134 C135 1.383(6) . ?
C134 H13B 0.9500 . ?
C135 C136 1.388(6) . ?
C135 H13C 0.9500 . ?
C136 H13D 0.9500 . ?
C137 H13E 0.9800 . ?
C137 H13F 0.9800 . ?
C137 H13G 0.9800 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 Au1 P1 C121 -128.3(4) . . . . ?
I1 Au1 P1 C111 -8.9(5) . . . . ?
I1 Au1 P1 C131 110.6(4) . . . . ?
C121 P1 C111 C116 -110.0(3) . . . . ?
C131 P1 C111 C116 1.3(3) . . . . ?
Au1 P1 C111 C116 126.9(3) . . . . ?
C121 P1 C111 C112 74.7(3) . . . . ?
C131 P1 C111 C112 -174.0(3) . . . . ?
Au1 P1 C111 C112 -48.4(3) . . . . ?
C116 C111 C112 C113 -1.5(5) . . . . ?
P1 C111 C112 C113 173.8(3) . . . . ?
C116 C111 C112 C117 178.2(4) . . . . ?
P1 C111 C112 C117 -6.5(5) . . . . ?
C111 C112 C113 C114 0.9(6) . . . . ?
C117 C112 C113 C114 -178.7(4) . . . . ?
C112 C113 C114 C115 0.4(7) . . . . ?
C113 C114 C115 C116 -1.2(7) . . . . ?
C114 C115 C116 C111 0.6(6) . . . . ?
C112 C111 C116 C115 0.8(6) . . . . ?
P1 C111 C116 C115 -174.7(3) . . . . ?
C111 P1 C121 C126 4.5(4) . . . . ?
C131 P1 C121 C126 -107.3(3) . . . . ?
Au1 P1 C121 C126 125.6(3) . . . . ?
C111 P1 C121 C122 -175.4(3) . . . . ?
C131 P1 C121 C122 72.9(3) . . . . ?
Au1 P1 C121 C122 -54.2(3) . . . . ?
C126 C121 C122 C123 -2.9(6) . . . . ?
P1 C121 C122 C123 177.0(3) . . . . ?
C126 C121 C122 C127 174.3(4) . . . . ?
P1 C121 C122 C127 -5.8(6) . . . . ?
C121 C122 C123 C124 1.3(7) . . . . ?
C127 C122 C123 C124 -176.0(5) . . . . ?
C122 C123 C124 C125 1.5(8) . . . . ?
C123 C124 C125 C126 -2.6(8) . . . . ?
C122 C121 C126 C125 1.8(6) . . . . ?
P1 C121 C126 C125 -178.0(4) . . . . ?
C124 C125 C126 C121 1.0(7) . . . . ?
C121 P1 C131 C136 17.8(4) . . . . ?
C111 P1 C131 C136 -95.0(3) . . . . ?
Au1 P1 C131 C136 143.2(3) . . . . ?
C121 P1 C131 C132 -163.9(3) . . . . ?
C111 P1 C131 C132 83.3(3) . . . . ?
Au1 P1 C131 C132 -38.6(3) . . . . ?
C136 C131 C132 C133 -1.5(6) . . . . ?
P1 C131 C132 C133 -179.7(3) . . . . ?
C136 C131 C132 C137 177.7(4) . . . . ?
P1 C131 C132 C137 -0.5(5) . . . . ?
C131 C132 C133 C134 1.7(6) . . . . ?
C137 C132 C133 C134 -177.5(4) . . . . ?
C132 C133 C134 C135 -1.1(7) . . . . ?
C133 C134 C135 C136 0.1(7) . . . . ?
C134 C135 C136 C131 0.1(7) . . . . ?
C132 C131 C136 C135 0.7(6) . . . . ?
P1 C131 C136 C135 178.9(3) . . . . ?
