Synthesis, Characterization and Reactivity ofN-Heterocyclic Carbene Gold(III) Complexes
de Frémont, Pierre; Singh, Rohit; Stevens, Edwin D.; Petersen, Jeffrey L.; Nolan, Steven P.; Organometallics 26 (2007) 1376–; doi:10.1021/om060887t

data_4072628
_publ_section_title
;
 Synthesis, Characterization and Reactivity ofN-Heterocyclic Carbene
 Gold(III) Complexes
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1376
_journal_paper_doi               10.1021/om060887t
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C21.5 H27.01 Au Br3 Cl1.01 N2'
_chemical_formula_weight         785.90
_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                 95.611(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7226(8)
_cell_length_b                   16.0470(15)
_cell_length_c                   19.7576(18)
_cell_measurement_reflns_used    47389
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.605
_cell_measurement_theta_min      2.346
_cell_volume                     2752.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39906
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    9.808
_exptl_absorpt_correction_T_max  0.713425
_exptl_absorpt_correction_T_min  0.226582
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1485
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.610
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+73.1221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                3197
_reflns_number_total             3600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060887tsi20060923_010452.cif
_cod_data_source_block           nol335m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C21.50 H27.01 Au Br3 Cl1.01 N2'
_cod_database_code               4072628