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_4082413
_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         'C20 H24 Ag N7 Ru S2, 2(C4 H8 O)'
_chemical_formula_sum            'C28 H40 Ag N7 O2 Ru S2'
_chemical_formula_weight         779.73
_chemical_name_systematic
; 
 CpRu(Tpmd)AgDTC
;
_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                90.59(3)
_cell_angle_beta                 94.40(3)
_cell_angle_gamma                96.19(3)
_cell_formula_units_Z            2
_cell_length_a                   10.224(2)
_cell_length_b                   11.247(2)
_cell_length_c                   13.903(3)
_cell_measurement_reflns_used    10570
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.91
_cell_volume                     1584.4(6)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0466
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10570
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shaped crystal'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+5.7414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                4379
_reflns_number_total             5497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4010498_si_003.cif
_cod_data_source_block           compund-7a
_cod_original_cell_volume        1584.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082413