#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:27:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179845 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/41/7014192.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_7014192
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         '[(dppm)(AuBr)2]'
_chemical_formula_sum            'C25 H22 Au2 Br2 P2'
_chemical_formula_weight         938.12
_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 (Ph), difmap (CH)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.226(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.3810(3)
_cell_length_b                   7.3200(1)
_cell_length_c                   18.3500(3)
_cell_measurement_reflns_used    32750
_cell_measurement_temperature    143(2)
_cell_volume                     2543.15(7)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.055
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32750
_diffrn_reflns_theta_full        27.31
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    14.804
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   DELABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.348
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0311
_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)+(0.0249P)²+28.6543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                2474
_reflns_number_total             2823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403005b.txt
_cod_data_source_block           '[(dppm)(AuBr)2]'
_cod_original_cell_volume        2543.15(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7014192
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_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 -0.000207(11) 0.62427(3) 0.343616(13) 0.02189(8) Uani 1 1 d . . .
Br1 Br -0.06954(4) 0.36667(8) 0.33879(5) 0.03318(15) Uani 1 1 d . . .
P1 P 0.05807(7) 0.8736(2) 0.34375(9) 0.0191(3) Uani 1 1 d . . .
C1 C 0.0000 1.0161(11) 0.2500 0.0195(15) Uani 1 2 d S . .
H1 H 0.022(5) 1.087(12) 0.236(6) 0.050 Uiso 1 1 d . . .
C111 C 0.1356(3) 0.8259(8) 0.3392(3) 0.0187(11) Uani 1 1 d . . .
C112 C 0.1720(3) 0.6653(9) 0.3753(4) 0.0310(14) Uani 1 1 d . . .
H11A H 0.1541 0.5794 0.3977 0.037 Uiso 1 1 calc R . .
C113 C 0.2346(4) 0.6272(10) 0.3793(5) 0.0393(16) Uani 1 1 d . . .
H11B H 0.2595 0.5173 0.4053 0.047 Uiso 1 1 calc R . .
C114 C 0.2601(3) 0.7496(10) 0.3455(4) 0.0307(14) Uani 1 1 d . . .
H11C H 0.3029 0.7243 0.3482 0.037 Uiso 1 1 calc R . .
C115 C 0.2235(3) 0.9098(10) 0.3074(4) 0.0325(14) Uani 1 1 d . . .
H11D H 0.2407 0.9923 0.2829 0.039 Uiso 1 1 calc R . .
C116 C 0.1619(3) 0.9504(9) 0.3048(4) 0.0263(12) Uani 1 1 d . . .
H11E H 0.1377 1.0618 0.2800 0.032 Uiso 1 1 calc R . .
C211 C 0.0881(3) 1.0228(8) 0.4354(4) 0.0226(11) Uani 1 1 d . . .
C212 C 0.1225(4) 1.1888(9) 0.4423(4) 0.0294(13) Uani 1 1 d . . .
H21A H 0.1315 1.2231 0.3991 0.035 Uiso 1 1 calc R . .
C213 C 0.1430(4) 1.3008(9) 0.5117(4) 0.0367(16) Uani 1 1 d . . .
H21B H 0.1653 1.4138 0.5156 0.044 Uiso 1 1 calc R . .
C214 C 0.1315(4) 1.2513(10) 0.5762(4) 0.0353(15) Uani 1 1 d . . .
H21C H 0.1462 1.3299 0.6240 0.042 Uiso 1 1 calc R . .
C215 C 0.0985(3) 1.0873(10) 0.5707(4) 0.0308(14) Uani 1 1 d . . .
H21D H 0.0908 1.0524 0.6149 0.037 Uiso 1 1 calc R . .
C216 C 0.0768(3) 0.9733(9) 0.4998(4) 0.0254(12) Uani 1 1 d . . .
H21E H 0.0541 0.8609 0.4958 0.030 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 176.48(4) . . ?
C211 P1 C111 105.6(3) . . ?
C211 P1 C1 104.8(3) . . ?
C111 P1 C1 106.49(19) . . ?
C211 P1 Au1 114.8(2) . . ?
C111 P1 Au1 114.38(19) . . ?
C1 P1 Au1 109.98(18) . . ?
P1 C1 P1 110.5(4) 2 . ?
P1 C1 H1 107(6) 2 . ?
P1 C1 H1 114(6) . . ?
C112 C111 C116 119.0(5) . . ?
C112 C111 P1 118.5(5) . . ?
C116 C111 P1 122.4(4) . . ?
C111 C112 C113 121.1(6) . . ?
C111 C112 H11A 119.4 . . ?
C113 C112 H11A 119.4 . . ?
C114 C113 C112 119.7(6) . . ?
C114 C113 H11B 120.2 . . ?
C112 C113 H11B 120.2 . . ?
C113 C114 C115 120.0(6) . . ?
C113 C114 H11C 120.0 . . ?
C115 C114 H11C 120.0 . . ?
C116 C115 C114 120.6(6) . . ?
C116 C115 H11D 119.7 . . ?
C114 C115 H11D 119.7 . . ?
C115 C116 C111 119.6(6) . . ?
C115 C116 H11E 120.2 . . ?
C111 C116 H11E 120.2 . . ?
C216 C211 C212 119.3(6) . . ?
C216 C211 P1 119.4(5) . . ?
C212 C211 P1 121.3(5) . . ?
C213 C212 C211 119.7(6) . . ?
C213 C212 H21A 120.1 . . ?
C211 C212 H21A 120.1 . . ?
C212 C213 C214 120.9(7) . . ?
C212 C213 H21B 119.5 . . ?
C214 C213 H21B 119.5 . . ?
C215 C214 C213 119.9(6) . . ?
C215 C214 H21C 120.1 . . ?
C213 C214 H21C 120.1 . . ?
C214 C215 C216 119.6(6) . . ?
C214 C215 H21D 120.2 . . ?
C216 C215 H21D 120.2 . . ?
C211 C216 C215 120.6(6) . . ?
C211 C216 H21E 119.7 . . ?
C215 C216 H21E 119.7 . . ?
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 2.2425(15) . ?
Au1 Br1 2.4135(6) . ?
P1 C211 1.807(6) . ?
P1 C111 1.814(6) . ?
P1 C1 1.831(5) . ?
C1 P1 1.831(5) 2 ?
C1 H1 0.85(8) . ?
C111 C112 1.382(8) . ?
C111 C116 1.406(8) . ?
C112 C113 1.389(9) . ?
C112 H11A 0.9500 . ?
C113 C114 1.377(10) . ?
C113 H11B 0.9500 . ?
C114 C115 1.388(10) . ?
C114 H11C 0.9500 . ?
C115 C116 1.385(9) . ?
C115 H11D 0.9500 . ?
C116 H11E 0.9500 . ?
C211 C216 1.382(8) . ?
C211 C212 1.408(9) . ?
C212 C213 1.371(9) . ?
C212 H21A 0.9500 . ?
C213 C214 1.386(10) . ?
C213 H21B 0.9500 . ?
C214 C215 1.385(10) . ?
C214 H21C 0.9500 . ?
C215 C216 1.396(9) . ?
C215 H21D 0.9500 . ?
C216 H21E 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 C211 89.5(7) . . . . ?
Br1 Au1 P1 C111 -148.1(6) . . . . ?
Br1 Au1 P1 C1 -28.4(7) . . . . ?
C211 P1 C1 P1 -160.6(2) . . . 2 ?
C111 P1 C1 P1 87.7(2) . . . 2 ?
Au1 P1 C1 P1 -36.70(6) . . . 2 ?
C211 P1 C111 C112 97.4(5) . . . . ?
C1 P1 C111 C112 -151.6(5) . . . . ?
Au1 P1 C111 C112 -29.9(5) . . . . ?
C211 P1 C111 C116 -79.0(5) . . . . ?
C1 P1 C111 C116 32.0(6) . . . . ?
Au1 P1 C111 C116 153.7(4) . . . . ?
C116 C111 C112 C113 1.2(10) . . . . ?
P1 C111 C112 C113 -175.3(6) . . . . ?
C111 C112 C113 C114 -1.2(11) . . . . ?
C112 C113 C114 C115 -0.1(11) . . . . ?
C113 C114 C115 C116 1.6(10) . . . . ?
C114 C115 C116 C111 -1.6(10) . . . . ?
C112 C111 C116 C115 0.2(9) . . . . ?
P1 C111 C116 C115 176.6(5) . . . . ?
C111 P1 C211 C216 -124.2(5) . . . . ?
C1 P1 C211 C216 123.6(5) . . . . ?
Au1 P1 C211 C216 2.8(5) . . . . ?
C111 P1 C211 C212 56.0(6) . . . . ?
C1 P1 C211 C212 -56.2(5) . . . . ?
Au1 P1 C211 C212 -177.0(4) . . . . ?
C216 C211 C212 C213 -1.4(10) . . . . ?
P1 C211 C212 C213 178.4(5) . . . . ?
C211 C212 C213 C214 1.2(11) . . . . ?
C212 C213 C214 C215 -0.4(11) . . . . ?
C213 C214 C215 C216 -0.3(10) . . . . ?
C212 C211 C216 C215 0.7(9) . . . . ?
P1 C211 C216 C215 -179.1(5) . . . . ?
C214 C215 C216 C211 0.2(9) . . . . ?
