Coinage Metal Complexes of Tris(pyrazolyl)methanide-Based Redox-Active Metalloligands
González-Gallardo, Sandra; Kuzu, Istemi; Oña-Burgos, Pascual; Wolfer, Tanja; Wang, Cong; Klinkhammer, Karl W.; Klopper, Wim; Bräse, Stefan; Breher, Frank; Organometallics 33 (2014) 941–; doi:10.1021/om4010498

data_4082414
_publ_section_title
;
 Coinage Metal Complexes of Tris(pyrazolyl)methanide-Based Redox-Active
 Metalloligands
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              941
_journal_paper_doi               10.1021/om4010498
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C25 H17 Au F6 N6 Ru, 1.5(C7H8)'
_chemical_formula_sum            'C35.5 H29 Au F6 N6 Ru'
_chemical_formula_weight         951.68
_chemical_name_systematic
; 
 CpRu(Tpmd)AuCCPhF
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   12.970(3)
_cell_length_b                   25.031(5)
_cell_length_c                   23.110(5)
_cell_measurement_reflns_used    102998
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.76
_cell_volume                     7503(3)
_computing_cell_refinement       'CrysAlis Red'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis Red'
_computing_molecular_graphics    'Ortep 32'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe Stadi with CCD detector'
_diffrn_measurement_method       '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  0.1238
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            102998
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    4.371
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shaped crystal'
_exptl_crystal_F_000             3688
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.061
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0845P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                5995
_reflns_number_total             7361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4010498_si_003.cif
_cod_data_source_block           compound_10a
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C35.50 H29 Au F6 N6 Ru'
_cod_database_code               4082414