Gold(I), Gold(III), and Heterometallic Gold(I)‒Silver(I) and Gold(I)‒Copper(I) Complexes of a Pyridazine-Bridged NHC/Pyrazole Hybrid Ligand and Their Initial Application in Catalysis
Wimberg, Jan; Meyer, Steffen; Dechert, Sebastian; Meyer, Franc; Organometallics 31 (2012) 5025–; doi:10.1021/om300335w

data_4078700
_publ_section_title
;
 Gold(I), Gold(III), and Heterometallic Gold(I)--Silver(I) and
 Gold(I)--Copper(I) Complexes of a Pyridazine-Bridged NHC/Pyrazole Hybrid
 Ligand and Their Initial Application in Catalysis
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              5025
_journal_paper_doi               10.1021/om300335w
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety
'C42 H44 Ag Au N12 2+, B F4 -, F6 P -, C3 H6 O'
_chemical_formula_sum            'C45 H50 Ag Au B F10 N12 O P'
_chemical_formula_weight         1311.59
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.0310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.4936(8)
_cell_length_b                   14.7162(3)
_cell_length_c                   26.6462(6)
_cell_measurement_reflns_used    60006
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      1.40
_cell_volume                     11420.9(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_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  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            60006
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    3.013
_exptl_absorpt_correction_T_max  0.6059
_exptl_absorpt_correction_T_min  0.4646
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.917
_refine_diff_density_min         -1.717
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         10775
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+14.3926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                9071
_reflns_number_total             10775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300335w_si_002.cif
_cod_data_source_block           3-jw53
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        11420.9(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4078700