2,2,2-Tris(pyrazolyl)ethoxide (EpOX) Ruthenium(II) Complexes, (EpOX)RuCl(L)(L'): Synthesis, Structure, and Reactivity
Brandon Quillian; Evan E. Joslin; T. Brent Gunnoe; Michal Sabat; William H. Myers; Inorganic Chemistry 52 (2013) 1113–1121; doi:10.1021/ic3024474

data_4333642
_publ_section_title
;
 2,2,2-Tris(pyrazolyl)ethoxide (EpOX) Ruthenium(II) Complexes,
 (EpOX)RuCl(L)(L'): Synthesis, Structure, and Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1113
_journal_page_last               1121
_journal_paper_doi               10.1021/ic3024474
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C52 H52 Cl N6 O2.25 P2 Ru'
_chemical_formula_weight         995.46
_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                82.420(1)
_cell_angle_beta                 70.389(1)
_cell_angle_gamma                89.244(1)
_cell_formula_units_Z            4
_cell_length_a                   14.7157(4)
_cell_length_b                   18.6357(5)
_cell_length_c                   19.1549(5)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.28
_cell_volume                     4902.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46112
_diffrn_reflns_theta_full        27.79
_diffrn_reflns_theta_max         27.79
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.9575
_exptl_absorpt_correction_T_min  0.8037
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       plate
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1184
_refine_ls_number_reflns         22859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0446
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                17026
_reflns_number_total             22859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3024474_si_002_1.cif
_cod_data_source_block           C47H41ClN6OP2Ru
_cod_database_code               4333642