Ruthenium(II) Arene Complexes Bearing Tris(pyrazolyl)methanesulfonate Capping Ligands. Electrochemistry, Spectroscopic, and X-ray Structural Characterization
Marchetti, Fabio; Pettinari, Claudio; Pettinari, Riccardo; Cerquetella, Adele; Martins, Luísa M. D. R. S.; Guedes da Silva, M. Fátima C.; Silva, Telma F. S.; Pombeiro, Armando J. L.; Organometallics 30 (2011) 6180–; doi:10.1021/om200713v

data_4065323
_publ_section_title
;
 Ruthenium(II) Arene Complexes Bearing Tris(pyrazolyl)methanesulfonate
 Capping Ligands. Electrochemistry, Spectroscopic, and X-ray Structural
 Characterization
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6180
_journal_paper_doi               10.1021/om200713v
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C22 H27 N6 O3 Ru S, Cl'
_chemical_formula_sum            'C22 H27 Cl N6 O3 Ru S'
_chemical_formula_weight         592.08
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.115
_cell_length_b                   12.115
_cell_length_c                   10.3377(9)
_cell_measurement_reflns_used    1856
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.77
_cell_volume                     1314.02(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4445
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.8676
_exptl_absorpt_correction_T_min  0.7887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         3.644
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         929
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0698P)^2^+3.4644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                799
_reflns_number_total             929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200713v_si_001.cif
_cod_data_source_block           compound3
_cod_original_sg_symbol_Hall     '-P 3 2'
_cod_database_code               4065323