Governing the oxidative addition of iodine to gold(I) complexes by ligand tuning.
Schneider, Daniel; Schier, Annette; Schmidbaur, Hubert; Dalton transactions (Cambridge, England : 2003)  (2004) 1995–2005; doi:10.1039/b403005b

data_7014189
_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         '[(BzMePhP)AuBr3]'
_chemical_formula_sum            'C14 H15 Au Br3 P'
_chemical_formula_weight         650.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.10(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.573(1)
_cell_length_b                   14.264(1)
_cell_length_c                   12.973(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    199(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13
_cell_volume                     1718.1(3)
_computing_cell_refinement       'CAD4 Software (Enraf Nonius 1989)'
_computing_data_collection       'CAD4 Software (Enraf Nonius 1989)'
_computing_data_reduction        'SDP-Plus (Enraf Nonius 1988)'
_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      199(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3940
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  3600
_diffrn_standards_number         '2 -7 1 / 1 2 6 / 2 4 4'
_exptl_absorpt_coefficient_mu    15.617
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    2.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent needles'
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.704
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0405
_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/[\s^2^(Fo^2^)+(0.0831P)^2^+6.9454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                3111
_reflns_number_total             3720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403005b.txt
_cod_data_source_block           '[(BzMePhP)AuBr3]'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014189