An air and moisture tolerant iminotrihydroquinoline-ruthenium(II) catalyst for the transfer hydrogenation of ketones
Li, Jiaoyan; Ma, Yingmiao; Wang, Zheng; Liu, Qingbin; Solan, Gregory; 马, 艳平; Sun, Wen Hua; Dalton Transactions  (2018) –; doi:10.1039/C8DT01919C

data_7046624
_publ_section_title
;
 An air and moisture tolerant iminotrihydroquinoline-ruthenium(II)
 catalyst for the transfer hydrogenation of ketones
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT01919C
_journal_year                    2018
_chemical_formula_moiety         'C45 H42 Cl2 N2 P2 Ru'
_chemical_formula_sum            'C45 H42 Cl2 N2 P2 Ru'
_chemical_formula_weight         844.72
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_block_doi                 10.5517/ccdc.csd.cc1q7v3x
_audit_creation_date             2016-05-31
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-11-20 deposited with the CCDC.
2018-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.296(3)
_cell_length_b                   10.957(2)
_cell_length_c                   33.036(7)
_cell_measurement_reflns_used    13631
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4274
_cell_measurement_theta_min      1.6695
_cell_volume                     4415.4(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 40.1307
              2theta: -19.8328
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 40.1307
              2theta: -19.8328
scan:
    Number of images: 328
               Slice: -110.0000 - 54.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 40.1307
              2theta: -19.8328
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0696
_diffrn_orient_matrix_UB_12      0.0222
_diffrn_orient_matrix_UB_13      0.0547
_diffrn_orient_matrix_UB_21      0.0271
_diffrn_orient_matrix_UB_22      -0.0773
_diffrn_orient_matrix_UB_23      -0.0032
_diffrn_orient_matrix_UB_31      0.0155
_diffrn_orient_matrix_UB_32      0.0105
_diffrn_orient_matrix_UB_33      -0.0241
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            46059
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.24
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.082
_platon_squeeze_details
;
;
_refine_diff_density_max         2.201
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         10099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0962
_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^)+(0.0848P)^2^+28.1312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2319
_reflns_number_gt                8551
_reflns_number_total             10099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt01919c3.cif
_cod_data_source_block           trans
_cod_original_cell_volume        4415.4(15)
_cod_database_code               7046624
_diffrn_number_total             19943
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C9(H9A,H9B), C8(H8A,H8B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C29(H29), C17(H17), C12(H12), C13(H13), C1(H1), C15(H15), C45(H45),
 C11(H11), C27(H27), C30(H30), C43(H43), C24(H24), C42(H42), C25(H25), C39(H39),
  C2(H2), C33(H33), C35(H35), C18(H18), C23(H23), C44(H44), C14(H14), C3(H3),
 C38(H38), C26(H26), C36(H36), C37(H37), C32(H32), C19(H19), C21(H21), C31(H31),
  C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'