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_7046623
_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_absolute_configuration unk
_chemical_formula_moiety         'C45 H40 Cl2 N2 P2 Ru'
_chemical_formula_sum            'C45 H40 Cl2 N2 P2 Ru'
_chemical_formula_weight         841.69
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1q7v2w
_audit_creation_date             2016-06-23
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.284(5)
_cell_length_b                   9.6695(19)
_cell_length_c                   15.833(3)
_cell_measurement_reflns_used    13929
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4805
_cell_measurement_theta_min      1.2862
_cell_volume                     3870.9(13)
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_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: 180.0000
                 XTD: 45.0357
              2theta: -20.0272
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: 270.0000
                 XTD: 45.0357
              2theta: -20.0272
scan:
    Number of images: 318
               Slice: -110.0000 - 49.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 45.0357
              2theta: -20.0272
;
_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      -0.0995
_diffrn_orient_matrix_UB_12      -0.0271
_diffrn_orient_matrix_UB_13      0.0082
_diffrn_orient_matrix_UB_21      -0.0166
_diffrn_orient_matrix_UB_22      0.0609
_diffrn_orient_matrix_UB_23      -0.0009
_diffrn_orient_matrix_UB_31      -0.0028
_diffrn_orient_matrix_UB_32      -0.0014
_diffrn_orient_matrix_UB_33      -0.0394
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43776
_diffrn_reflns_theta_full        27.4924
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.25
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78964
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.4460
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1725.5374
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.9355
_refine_diff_density_min         -0.7217
_refine_diff_density_rms         0.0830
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_d_res_high            0.7698
_refine_ls_d_res_low             9.0316
_refine_ls_goodness_of_fit_ref   1.0431
_refine_ls_hydrogen_treatment    mixture
_refine_ls_matrix_type           full
_refine_ls_number_constraints    77
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0431
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+3.3017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.997
_reflns_limit_h_max              32
_reflns_limit_h_min              -32
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_gt                8772
_reflns_number_total             8873
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8dt01919c3.cif
_cod_data_source_block           cis
_cod_original_sg_symbol_Hall     ' P 2c -2n'
_cod_database_code               7046623
_diffrn_number_total             9193
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.02(2) -0.02(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2a), C3(H3), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42),
  C43(H43), C44(H44), C45(H45)
;
_olex2_submission_special_instructions 'No special instructions were received'