Aqueous Coordination Chemistry of H2: Why is Coordinated H2 Inert to Substitution by Water intrans-Ru(P2)2(H2)H±type Complexes (P2= a Chelating Phosphine)?
Nathaniel K. Szymczak; Dale A. Braden; Justin L. Crossland; Yevgeniya Turov; Lev N. Zakharov; David R. Tyler; Inorganic Chemistry 48 (2009) 2976–2984; doi:10.1021/ic801884x

data_4301778
_publ_section_title
;
Aqueous Coordination Chemistry of H2: Why is Coordinated H2 Inert to
Substitution by Water intrans-Ru(P2)2(H2)H+-type Complexes (P2= a Chelating
Phosphine)?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2976
_journal_page_last               2984
_journal_paper_doi               10.1021/ic801884x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C56 H51 F6 O2 P5 Ru'
_chemical_formula_weight         1125.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   16.560(4)
_cell_length_b                   19.896(5)
_cell_length_c                   15.819(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5212(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26986
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.9172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.086
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4734
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0777P)^2^+13.7920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                3567
_reflns_number_total             4734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801884x_si_002_2.cif
_cod_data_source_block           nate8b
_cod_database_code               4301778