New Type of 2,6-Bis(imidazo[1,2-a]pyridin-2-yl)pyridine-Based Ruthenium Complexes: Active Catalysts for Transfer Hydrogenation of Ketones
Li, Ke; Niu, Jun-Long; Yang, Ming-Ze; Li, Zhen; Wu, Li-Yuan; Hao, Xin-Qi; Song, Mao-Ping; Organometallics 34 (2015) 1170–; doi:10.1021/om501119x

data_4085623
_publ_section_title
;
 New Type of 2,6-Bis(imidazo[1,2-a]pyridin-2-yl)pyridine-Based Ruthenium
 Complexes: Active Catalysts for Transfer Hydrogenation of Ketones
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1170
_journal_paper_doi               10.1021/om501119x
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C37 H28 Cl2 N5 P Ru'
_chemical_formula_sum            'C37 H28 Cl2 N5 P Ru'
_chemical_formula_weight         745.58
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.3373(9)
_cell_length_b                   32.3373(9)
_cell_length_c                   15.1351(7)
_cell_measurement_reflns_used    4454
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      72.1560
_cell_measurement_theta_min      4.3300
_cell_volume                     15826.8(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -60.00  -34.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -120.0000 52

  2 omega  -29.00   -3.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -120.0000 52

  3 omega  -87.00   11.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  111.0000 -150.0000 196

  4 omega  -37.00    9.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   30.0000 -120.0000 92

  5 omega   45.00   81.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000    0.0000 72

  6 omega   50.00   76.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   90.0000 52

  7 omega   42.00  103.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -30.0000 122

  8 omega   56.00   82.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -180.0000 52

  9 omega   43.00  142.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   60.0000 198

 10 omega   59.00   88.00   0.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -60.0000 58

 11 omega  -77.00  -32.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000    0.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0061137000
_diffrn_orient_matrix_UB_12      -0.0089490000
_diffrn_orient_matrix_UB_13      0.0991718000
_diffrn_orient_matrix_UB_21      -0.0465281000
_diffrn_orient_matrix_UB_22      -0.0075949000
_diffrn_orient_matrix_UB_23      -0.0161784000
_diffrn_orient_matrix_UB_31      0.0087929000
_diffrn_orient_matrix_UB_32      -0.0463192000
_diffrn_orient_matrix_UB_33      -0.0165432000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14644
_diffrn_reflns_theta_full        66.90
_diffrn_reflns_theta_max         66.90
_diffrn_reflns_theta_min         3.87
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             6048
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
 ?
;
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7022
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0751P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                5147
_reflns_number_total             7022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501119x_si_003.cif
_cod_data_source_block           complex-4
_cod_depositor_comments
'Adding full bibliography for 4085623--4085624.cif.'
_cod_original_cell_volume        15826.7(9)
_cod_database_code               4085623
_chemical_oxdiff_formula         C20H20N4O4P1Cl2Ru1
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37)
;
_olex2_submission_special_instructions 'No special instructions were received'