Gold(I) Catalysts with Bifunctional P, N Ligands
Corinna Wetzel; Peter C. Kunz; Indre Thiel; Bernhard Spingler; Inorganic Chemistry 50 (2011) 7863–7870; doi:10.1021/ic2011259

data_4325959
_publ_section_title
;
 Gold(I) Catalysts with Bifunctional P, N Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7863
_journal_page_last               7870
_journal_paper_doi               10.1021/ic2011259
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C41.5 H45.5 Au3 Cl13.5 N4 P2'
_chemical_formula_weight         1731.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   21.7709(5)
_cell_length_b                   52.9615(10)
_cell_length_c                   10.8215(3)
_cell_measurement_reflns_used    13426
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.7834
_cell_measurement_theta_min      2.6496
_cell_volume                     12477.4(5)
_computing_cell_refinement       'CrysAlis^Pro^ (Oxford, 2007)'
_computing_data_collection       'CrysAlis^Pro^ (Oxford, 2007)'
_computing_data_reduction        'CrysAlis^Pro^ (Oxford, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur Ruby CCD'
_diffrn_measurement_method       '\o oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            45556
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    7.698
_exptl_absorpt_correction_T_max  0.6995
_exptl_absorpt_correction_T_min  0.5364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       plate
_exptl_crystal_F_000             6552
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         15637
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0506P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                9849
_reflns_number_total             15637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2011259_si_010.cif
_cod_data_source_block           kp210510
_cod_original_formula_sum        'C41.50 H45.50 Au3 Cl13.50 N4 P2'
_cod_database_code               4325959