Kinetic aspects for the reduction of CO₂ and CS₂ with mixed-ligand ruthenium(II) hydride complexes containing phosphine and bipyridine.
Huang, Jing; Chen, Jinzhu; Gao, Hui; Chen, Limin; Inorganic chemistry 53 (2014) 9570–9580; doi:10.1021/ic500866d

data_4341023
_publ_section_title
;
 Kinetic aspects for the reduction of CO&#x2082; and CS&#x2082; with
 mixed-ligand ruthenium(II) hydride complexes containing phosphine and
 bipyridine.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9570
_journal_page_last               9580
_journal_paper_doi               10.1021/ic500866d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         ' C39 H32 N4 O2 P Ru, F6 P, 0.13(C4 H6 N2)'
_chemical_formula_sum            'C39.5 H32.75 F6 N4.25 O2 P2 Ru'
_chemical_formula_weight         875.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.915(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.063(4)
_cell_length_b                   15.083(6)
_cell_length_c                   27.020(10)
_cell_measurement_reflns_used    13078
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      1.6
_cell_volume                     3831(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multiplayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            38049
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.8957
_exptl_absorpt_correction_T_min  0.8862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1774
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.813
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9148
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                7989
_reflns_number_total             9211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500866d_si_004.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 4341023--4341025.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C39.50 H32.75 F6 N4.25 O2 P2 Ru'
_cod_database_code               4341023