#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:27:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179845 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/41/7014188.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_7014188
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         '[(Ph3P)AuBr3]'
_chemical_formula_sum            'C18 H15 Au Br3 P'
_chemical_formula_weight         698.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 112.967(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9533(1)
_cell_length_b                   14.0747(2)
_cell_length_c                   9.3338(1)
_cell_measurement_reflns_used    24415
_cell_measurement_temperature    143(2)
_cell_volume                     962.00(2)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.057
_diffrn_reflns_av_sigmaI/netI    0.063
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23415
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    13.956
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   DELABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0196
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                4170
_reflns_number_total             4196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403005b.txt
_cod_data_source_block           '[(Ph3P)AuBr3]'
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7014188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.824275(16) 0.193658(13) 0.382808(14) 0.01923(5) Uani 1 1 d . . .
Br1 Br 0.90276(6) 0.03487(3) 0.48591(6) 0.03056(10) Uani 1 1 d . . .
Br2 Br 0.76092(5) 0.35047(3) 0.26626(5) 0.02988(10) Uani 1 1 d . . .
Br3 Br 1.10579(6) 0.25511(4) 0.58521(6) 0.04236(12) Uani 1 1 d . . .
P1 P 0.55210(12) 0.14213(7) 0.18944(11) 0.01781(18) Uani 1 1 d . . .
C111 C 0.4578(5) 0.0336(3) 0.2307(4) 0.0215(7) Uani 1 1 d . . .
C112 C 0.5154(6) -0.0540(3) 0.1942(6) 0.0302(9) Uani 1 1 d . . .
H11A H 0.6014 -0.0558 0.1466 0.036 Uiso 1 1 calc R . .
C113 C 0.4472(6) -0.1378(3) 0.2273(5) 0.0283(9) Uani 1 1 d . . .
H11B H 0.4828 -0.1969 0.1986 0.034 Uiso 1 1 calc R . .
C114 C 0.3264(6) -0.1359(3) 0.3026(5) 0.0287(8) Uani 1 1 d . . .
H11C H 0.2824 -0.1936 0.3278 0.034 Uiso 1 1 calc R . .
C115 C 0.2710(6) -0.0502(3) 0.3404(6) 0.0292(9) Uani 1 1 d . . .
H11D H 0.1884 -0.0491 0.3914 0.035 Uiso 1 1 calc R . .
C116 C 0.3355(5) 0.0352(3) 0.3043(5) 0.0257(8) Uani 1 1 d . . .
H11E H 0.2959 0.0942 0.3300 0.031 Uiso 1 1 calc R . .
C121 C 0.5903(5) 0.1215(3) 0.0136(5) 0.0219(7) Uani 1 1 d . . .
C122 C 0.4495(6) 0.0827(3) -0.1148(5) 0.0274(8) Uani 1 1 d . . .
H12A H 0.3369 0.0666 -0.1079 0.033 Uiso 1 1 calc R . .
C123 C 0.4733(7) 0.0675(3) -0.2530(5) 0.0336(10) Uani 1 1 d . . .
H12B H 0.3773 0.0411 -0.3406 0.040 Uiso 1 1 calc R . .
C124 C 0.6370(7) 0.0912(3) -0.2617(6) 0.0353(10) Uani 1 1 d . . .
H12C H 0.6534 0.0805 -0.3559 0.042 Uiso 1 1 calc R . .
C125 C 0.7786(7) 0.1302(3) -0.1352(6) 0.0317(9) Uani 1 1 d . . .
H12D H 0.8905 0.1466 -0.1431 0.038 Uiso 1 1 calc R . .
C126 C 0.7555(6) 0.1453(3) 0.0038(5) 0.0264(8) Uani 1 1 d . . .
H12E H 0.8518 0.1717 0.0912 0.032 Uiso 1 1 calc R . .
C131 C 0.3790(5) 0.2326(3) 0.1571(5) 0.0211(7) Uani 1 1 d . . .
C132 C 0.2733(5) 0.2638(3) 0.0079(5) 0.0283(8) Uani 1 1 d . . .
H13A H 0.2891 0.2362 -0.0789 0.034 Uiso 1 1 calc R . .
C133 C 0.1444(6) 0.3354(4) -0.0156(6) 0.0349(11) Uani 1 1 d . . .
H13B H 0.0738 0.3574 -0.1178 0.042 Uiso 1 1 calc R . .
C134 C 0.1199(7) 0.3741(3) 0.1102(7) 0.0393(11) Uani 1 1 d . . .
H13C H 0.0301 0.4218 0.0947 0.047 Uiso 1 1 calc R . .
C135 C 0.2248(7) 0.3439(3) 0.2582(6) 0.0355(11) Uani 1 1 d . . .
H13D H 0.2088 0.3721 0.3446 0.043 Uiso 1 1 calc R . .
C136 C 0.3543(6) 0.2725(3) 0.2832(5) 0.0271(8) Uani 1 1 d . . .
H13E H 0.4251 0.2513 0.3858 0.033 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'
Br Br -0.2901 2.4595 '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 Br1 92.19(3) . . ?
P1 Au1 Br2 88.18(3) . . ?
Br1 Au1 Br2 175.107(15) . . ?
P1 Au1 Br3 177.48(3) . . ?
Br1 Au1 Br3 90.177(16) . . ?
Br2 Au1 Br3 89.541(16) . . ?
C121 P1 C111 106.77(17) . . ?
C121 P1 C131 110.37(18) . . ?
C111 P1 C131 106.14(17) . . ?
C121 P1 Au1 108.63(13) . . ?
C111 P1 Au1 115.83(13) . . ?
C131 P1 Au1 109.04(13) . . ?
C116 C111 C112 119.4(4) . . ?
C116 C111 P1 121.3(3) . . ?
C112 C111 P1 119.3(3) . . ?
C113 C112 C111 120.2(4) . . ?
C113 C112 H11A 119.9 . . ?
C111 C112 H11A 119.9 . . ?
C112 C113 C114 120.2(4) . . ?
C112 C113 H11B 119.9 . . ?
C114 C113 H11B 119.9 . . ?
C115 C114 C113 119.9(4) . . ?
C115 C114 H11C 120.0 . . ?
C113 C114 H11C 120.0 . . ?
C114 C115 C116 120.5(4) . . ?
C114 C115 H11D 119.7 . . ?
C116 C115 H11D 119.7 . . ?
C111 C116 C115 119.8(4) . . ?
C111 C116 H11E 120.1 . . ?
C115 C116 H11E 120.1 . . ?
C126 C121 C122 120.0(3) . . ?
C126 C121 P1 121.2(3) . . ?
C122 C121 P1 118.7(3) . . ?
C123 C122 C121 120.2(4) . . ?
C123 C122 H12A 119.9 . . ?
C121 C122 H12A 119.9 . . ?
C124 C123 C122 119.4(4) . . ?
C124 C123 H12B 120.3 . . ?
C122 C123 H12B 120.3 . . ?
C123 C124 C125 121.2(4) . . ?
C123 C124 H12C 119.4 . . ?
C125 C124 H12C 119.4 . . ?
C124 C125 C126 119.5(4) . . ?
C124 C125 H12D 120.2 . . ?
C126 C125 H12D 120.2 . . ?
C121 C126 C125 119.6(4) . . ?
C121 C126 H12E 120.2 . . ?
C125 C126 H12E 120.2 . . ?
C136 C131 C132 119.6(4) . . ?
C136 C131 P1 119.6(3) . . ?
C132 C131 P1 120.9(3) . . ?
C131 C132 C133 120.5(4) . . ?
C131 C132 H13A 119.8 . . ?
C133 C132 H13A 119.8 . . ?
C134 C133 C132 119.5(5) . . ?
C134 C133 H13B 120.2 . . ?
C132 C133 H13B 120.2 . . ?
C135 C134 C133 120.3(4) . . ?
C135 C134 H13C 119.8 . . ?
C133 C134 H13C 119.8 . . ?
C134 C135 C136 120.7(4) . . ?
C134 C135 H13D 119.7 . . ?
C136 C135 H13D 119.7 . . ?
C131 C136 C135 119.4(4) . . ?
C131 C136 H13E 120.3 . . ?
C135 C136 H13E 120.3 . . ?
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 2.3282(9) . ?
Au1 Br1 2.4170(4) . ?
Au1 Br2 2.4251(4) . ?
Au1 Br3 2.4554(4) . ?
P1 C121 1.806(4) . ?
P1 C111 1.808(4) . ?
P1 C131 1.813(4) . ?
C111 C116 1.394(5) . ?
C111 C112 1.404(5) . ?
C112 C113 1.382(6) . ?
C112 H11A 0.9500 . ?
C113 C114 1.395(6) . ?
C113 H11B 0.9500 . ?
C114 C115 1.376(6) . ?
C114 H11C 0.9500 . ?
C115 C116 1.399(6) . ?
C115 H11D 0.9500 . ?
C116 H11E 0.9500 . ?
C121 C126 1.393(5) . ?
C121 C122 1.393(6) . ?
C122 C123 1.392(6) . ?
C122 H12A 0.9500 . ?
C123 C124 1.377(7) . ?
C123 H12B 0.9500 . ?
C124 C125 1.388(8) . ?
C124 H12C 0.9500 . ?
C125 C126 1.396(6) . ?
C125 H12D 0.9500 . ?
C126 H12E 0.9500 . ?
C131 C136 1.385(6) . ?
C131 C132 1.387(6) . ?
C132 C133 1.393(6) . ?
C132 H13A 0.9500 . ?
C133 C134 1.375(8) . ?
C133 H13B 0.9500 . ?
C134 C135 1.373(8) . ?
C134 H13C 0.9500 . ?
C135 C136 1.393(6) . ?
C135 H13D 0.9500 . ?
C136 H13E 0.9500 . ?
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
Br1 Au1 P1 C121 -95.57(13) . . . . ?
Br2 Au1 P1 C121 79.54(13) . . . . ?
Br3 Au1 P1 C121 104.7(6) . . . . ?
Br1 Au1 P1 C111 24.51(14) . . . . ?
Br2 Au1 P1 C111 -160.37(14) . . . . ?
Br3 Au1 P1 C111 -135.2(6) . . . . ?
Br1 Au1 P1 C131 144.10(14) . . . . ?
Br2 Au1 P1 C131 -40.78(13) . . . . ?
Br3 Au1 P1 C131 -15.6(7) . . . . ?
C121 P1 C111 C116 -148.6(3) . . . . ?
C131 P1 C111 C116 -30.9(4) . . . . ?
Au1 P1 C111 C116 90.3(3) . . . . ?
C121 P1 C111 C112 34.3(4) . . . . ?
C131 P1 C111 C112 152.0(3) . . . . ?
Au1 P1 C111 C112 -86.8(3) . . . . ?
C116 C111 C112 C113 1.8(6) . . . . ?
P1 C111 C112 C113 178.9(4) . . . . ?
C111 C112 C113 C114 -2.5(7) . . . . ?
C112 C113 C114 C115 1.8(7) . . . . ?
C113 C114 C115 C116 -0.2(7) . . . . ?
C112 C111 C116 C115 -0.3(6) . . . . ?
P1 C111 C116 C115 -177.3(3) . . . . ?
C114 C115 C116 C111 -0.5(7) . . . . ?
C111 P1 C121 C126 -132.0(3) . . . . ?
C131 P1 C121 C126 113.0(3) . . . . ?
Au1 P1 C121 C126 -6.5(4) . . . . ?
C111 P1 C121 C122 49.3(4) . . . . ?
C131 P1 C121 C122 -65.7(4) . . . . ?
Au1 P1 C121 C122 174.9(3) . . . . ?
C126 C121 C122 C123 0.1(6) . . . . ?
P1 C121 C122 C123 178.8(3) . . . . ?
C121 C122 C123 C124 0.0(7) . . . . ?
C122 C123 C124 C125 -0.3(7) . . . . ?
C123 C124 C125 C126 0.5(7) . . . . ?
C122 C121 C126 C125 0.1(6) . . . . ?
P1 C121 C126 C125 -178.6(3) . . . . ?
C124 C125 C126 C121 -0.4(6) . . . . ?
C121 P1 C131 C136 -167.4(3) . . . . ?
C111 P1 C131 C136 77.3(3) . . . . ?
Au1 P1 C131 C136 -48.2(3) . . . . ?
C121 P1 C131 C132 11.3(4) . . . . ?
C111 P1 C131 C132 -104.0(3) . . . . ?
Au1 P1 C131 C132 130.6(3) . . . . ?
C136 C131 C132 C133 0.6(6) . . . . ?
P1 C131 C132 C133 -178.1(3) . . . . ?
C131 C132 C133 C134 -1.1(7) . . . . ?
C132 C133 C134 C135 1.5(7) . . . . ?
C133 C134 C135 C136 -1.4(7) . . . . ?
C132 C131 C136 C135 -0.6(6) . . . . ?
P1 C131 C136 C135 178.2(3) . . . . ?
C134 C135 C136 C131 1.0(7) . . . . ?
