Substituent Effect on the Catalytic Activity of Ruthenium(II) Complexes Bearing a Pyridyl-Supported Pyrazolyl-Imidazolyl Ligand for Transfer Hydrogenation of Ketones
Chai, Huining; Liu, Tingting; Wang, Qingfu; Yu, Zhengkun; Organometallics 34 (2015) 5278–; doi:10.1021/acs.organomet.5b00727

data_4087920
_publ_section_title
;
 Substituent Effect on the Catalytic Activity of Ruthenium(II) Complexes
 Bearing a Pyridyl-Supported Pyrazolyl-Imidazolyl Ligand for Transfer
 Hydrogenation of Ketones
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5278
_journal_paper_doi               10.1021/acs.organomet.5b00727
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C138 H122 Cl16 N14 O8 P4 Ru2 S4'
_chemical_formula_weight         3125.95
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.0810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.2774(7)
_cell_length_b                   18.1856(7)
_cell_length_c                   24.7095(11)
_cell_measurement_reflns_used    5844
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.338
_cell_measurement_theta_min      4.377
_cell_volume                     7643.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.639
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.105
_platon_squeeze_details
;
;
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9933
_reflns_number_total             14208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00727_si_002.cif
_cod_data_source_block           cd214121
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4087920
_shelxl_version_number           2013-4
_shelx_res_checksum              51938
_shelx_hkl_checksum              92272