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_4082410
_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         'C15 H14 Au Cl N6 Ru'
_chemical_formula_sum            'C15 H14 Au Cl N6 Ru'
_chemical_formula_weight         611.81
_chemical_name_systematic
; 
 CpRu(Tpmd)AuCl
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 110.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.965(4)
_cell_length_b                   7.5657(15)
_cell_length_c                   12.841(3)
_cell_measurement_reflns_used    5038
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.29
_cell_volume                     1724.4(7)
_computing_cell_refinement       'Stoe X-Area 1.66'
_computing_data_collection       'Stoe X-Area 1.66'
_computing_data_reduction        'Stoe X-Area 1.66'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0161
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5038
_diffrn_reflns_theta_full        25.58
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    9.537
_exptl_absorpt_correction_T_max  0.6470
_exptl_absorpt_correction_T_min  0.4489
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe X-Red & X-Shape'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'iregular shaped crystal'
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0185
_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^)+(0.0264P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0388
_reflns_number_gt                2538
_reflns_number_total             2924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4010498_si_003.cif
_cod_data_source_block           compound_3a
_cod_original_cell_volume        1724.5(6)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4082410