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_4341024
_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         'C38 H32 N4 P RU, F6 P'
_chemical_formula_sum            'C38 H32 F6 N4 P2 Ru'
_chemical_formula_weight         821.69
_chemical_name_systematic
; 
 ? 
;
_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                77.737(9)
_cell_angle_beta                 86.071(8)
_cell_angle_gamma                76.882(6)
_cell_formula_units_Z            4
_cell_length_a                   14.617(3)
_cell_length_b                   14.713(3)
_cell_length_c                   16.966(3)
_cell_measurement_temperature    113(2)
_cell_volume                     3471.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35556
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.611
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         16559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0489P)^2^+0.5425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                13074
_reflns_number_total             16559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500866d_si_002.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4341023--4341025.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341024