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#$Date: 2016-03-25 13:27:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179845 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/41/7014186.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_7014186
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         '[(i-Pr)3PAuI1.5I2]'
_chemical_formula_sum            'C9 H21 Au I4 P'
_chemical_formula_weight         864.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.8516(1)
_cell_length_b                   12.4681(2)
_cell_length_c                   30.3821(4)
_cell_measurement_reflns_used    51743
_cell_measurement_temperature    143(2)
_cell_volume                     3731.86(9)
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.062
_diffrn_reflns_av_sigmaI/netI    0.065
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            51743
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    14.566
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   DELABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          1.50
_exptl_crystal_size_min          1.00
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.051(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0.002
_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+2.7986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                3379
_reflns_number_total             3386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403005b.txt
_cod_data_source_block           '[(i-Pr)3PAuI1.5I2]'
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               7014186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -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 -0.213281(16) -0.893361(14) -0.132510(6) 0.01998(6) Uani 1 1 d . . .
P1 P -0.42970(11) -0.90905(9) -0.10763(4) 0.0176(2) Uani 1 1 d . . .
I2 I 0.03609(3) -0.88708(3) -0.158056(11) 0.02880(8) Uani 1 1 d . . .
I3 I 0.00168(3) -0.96792(3) -0.043249(11) 0.03020(9) Uani 1 1 d . . .
I4 I -0.21820(5) -1.04806(3) -0.228785(13) 0.04267(10) Uani 1 1 d . . .
I5 I -0.32484(4) -1.19917(3) -0.282658(12) 0.03546(9) Uani 1 1 d . . .
C111 C -0.4457(5) -0.8677(4) -0.04933(17) 0.0221(10) Uani 1 1 d . . .
H11A H -0.4206 -0.9320 -0.0314 0.027 Uiso 1 1 calc R . .
C112 C -0.3449(5) -0.7807(4) -0.03693(17) 0.0252(10) Uani 1 1 d . . .
H11B H -0.3579 -0.7608 -0.0060 0.038 Uiso 1 1 calc R . .
H11C H -0.3595 -0.7177 -0.0556 0.038 Uiso 1 1 calc R . .
H11D H -0.2523 -0.8075 -0.0412 0.038 Uiso 1 1 calc R . .
C113 C -0.5897(5) -0.8369(5) -0.0351(2) 0.0342(12) Uani 1 1 d . . .
H11E H -0.5888 -0.8146 -0.0041 0.051 Uiso 1 1 calc R . .
H11F H -0.6500 -0.8989 -0.0386 0.051 Uiso 1 1 calc R . .
H11G H -0.6225 -0.7777 -0.0534 0.051 Uiso 1 1 calc R . .
C121 C -0.4803(5) -1.0511(4) -0.11078(16) 0.0239(10) Uani 1 1 d . . .
H12A H -0.4726 -1.0718 -0.1425 0.029 Uiso 1 1 calc R . .
C122 C -0.6263(5) -1.0745(4) -0.0975(2) 0.0337(12) Uani 1 1 d . . .
H12B H -0.6440 -1.1515 -0.1002 0.051 Uiso 1 1 calc R . .
H12C H -0.6883 -1.0348 -0.1167 0.051 Uiso 1 1 calc R . .
H12D H -0.6406 -1.0522 -0.0669 0.051 Uiso 1 1 calc R . .
C123 C -0.3776(6) -1.1210(4) -0.0859(2) 0.0362(13) Uani 1 1 d . . .
H12E H -0.4057 -1.1963 -0.0875 0.054 Uiso 1 1 calc R . .
H12F H -0.3739 -1.0984 -0.0550 0.054 Uiso 1 1 calc R . .
H12G H -0.2877 -1.1129 -0.0993 0.054 Uiso 1 1 calc R . .
C131 C -0.5533(5) -0.8311(4) -0.13945(16) 0.0242(10) Uani 1 1 d . . .
H13A H -0.6450 -0.8415 -0.1260 0.029 Uiso 1 1 calc R . .
C132 C -0.5179(6) -0.7105(4) -0.13746(18) 0.0307(11) Uani 1 1 d . . .
H13B H -0.5838 -0.6697 -0.1549 0.046 Uiso 1 1 calc R . .
H13C H -0.4266 -0.6991 -0.1494 0.046 Uiso 1 1 calc R . .
H13D H -0.5207 -0.6860 -0.1068 0.046 Uiso 1 1 calc R . .
C133 C -0.5588(6) -0.8692(4) -0.18715(19) 0.0331(12) Uani 1 1 d . . .
H13E H -0.6250 -0.8260 -0.2035 0.050 Uiso 1 1 calc R . .
H13F H -0.5860 -0.9447 -0.1880 0.050 Uiso 1 1 calc R . .
H13G H -0.4690 -0.8612 -0.2006 0.050 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 I2 176.23(3) . . ?
C131 P1 C121 107.6(2) . . ?
C131 P1 C111 107.5(2) . . ?
C121 P1 C111 107.1(2) . . ?
C131 P1 Au1 113.73(16) . . ?
C121 P1 Au1 108.64(16) . . ?
C111 P1 Au1 111.98(15) . . ?
C112 C111 C113 110.9(4) . . ?
C112 C111 P1 112.4(3) . . ?
C113 C111 P1 114.8(4) . . ?
C112 C111 H11A 106.0 . . ?
C113 C111 H11A 106.0 . . ?
P1 C111 H11A 106.0 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11B C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C111 C113 H11G 109.5 . . ?
H11E C113 H11G 109.5 . . ?
H11F C113 H11G 109.5 . . ?
C122 C121 C123 112.5(4) . . ?
C122 C121 P1 115.2(4) . . ?
C123 C121 P1 110.0(3) . . ?
C122 C121 H12A 106.1 . . ?
C123 C121 H12A 106.1 . . ?
P1 C121 H12A 106.1 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
H12B C122 H12D 109.5 . . ?
H12C C122 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
H12E C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C133 C131 C132 110.4(4) . . ?
C133 C131 P1 111.1(4) . . ?
C132 C131 P1 110.2(3) . . ?
C133 C131 H13A 108.4 . . ?
C132 C131 H13A 108.4 . . ?
P1 C131 H13A 108.4 . . ?
C131 C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C131 C132 H13D 109.5 . . ?
H13B C132 H13D 109.5 . . ?
H13C C132 H13D 109.5 . . ?
C131 C133 H13E 109.5 . . ?
C131 C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C131 C133 H13G 109.5 . . ?
H13E C133 H13G 109.5 . . ?
H13F C133 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 2.2706(11) . ?
Au1 I2 2.5776(3) . ?
P1 C131 1.834(5) . ?
P1 C121 1.842(5) . ?
P1 C111 1.851(5) . ?
I3 I3 2.7470(7) 4_535 ?
I4 I5 2.7078(5) . ?
C111 C112 1.518(7) . ?
C111 C113 1.533(7) . ?
C111 H11A 1.0000 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C121 C122 1.522(7) . ?
C121 C123 1.535(7) . ?
C121 H12A 1.0000 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C131 C133 1.526(8) . ?
C131 C132 1.545(7) . ?
C131 H13A 1.0000 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C133 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
I2 Au1 P1 C131 -160.1(5) . . . . ?
I2 Au1 P1 C121 -40.3(5) . . . . ?
I2 Au1 P1 C111 77.8(5) . . . . ?
C131 P1 C111 C112 -94.7(4) . . . . ?
C121 P1 C111 C112 149.9(3) . . . . ?
Au1 P1 C111 C112 30.9(4) . . . . ?
C131 P1 C111 C113 33.2(4) . . . . ?
C121 P1 C111 C113 -82.2(4) . . . . ?
Au1 P1 C111 C113 158.8(3) . . . . ?
C131 P1 C121 C122 -53.4(4) . . . . ?
C111 P1 C121 C122 61.9(4) . . . . ?
Au1 P1 C121 C122 -176.9(3) . . . . ?
C131 P1 C121 C123 178.2(4) . . . . ?
C111 P1 C121 C123 -66.5(4) . . . . ?
Au1 P1 C121 C123 54.7(4) . . . . ?
C121 P1 C131 C133 -58.3(4) . . . . ?
C111 P1 C131 C133 -173.4(3) . . . . ?
Au1 P1 C131 C133 62.0(4) . . . . ?
C121 P1 C131 C132 179.0(3) . . . . ?
C111 P1 C131 C132 64.0(4) . . . . ?
Au1 P1 C131 C132 -60.6(4) . . . . ?
