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_4078703
_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         'C21 H22 Au Cl3 N6'
_chemical_formula_sum            'C21 H22 Au Cl3 N6'
_chemical_formula_weight         661.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.326(3)
_cell_angle_beta                 84.118(3)
_cell_angle_gamma                69.502(3)
_cell_formula_units_Z            4
_cell_length_a                   7.9246(3)
_cell_length_b                   8.6052(4)
_cell_length_c                   36.7337(15)
_cell_measurement_reflns_used    23224
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      1.12
_cell_volume                     2325.32(18)
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            23224
_diffrn_reflns_theta_full        24.79
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    6.693
_exptl_absorpt_correction_T_max  0.6868
_exptl_absorpt_correction_T_min  0.2585
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.697
_refine_diff_density_min         -2.293
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0323
_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/[\s^2^(Fo^2^)+(0.0473P)^2^+4.1089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                7068
_reflns_number_total             7755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300335w_si_002.cif
_cod_data_source_block           7-jw52
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2325.32(17)
_cod_database_code               4078703