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_4085624
_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_absolute_configuration ad
_chemical_formula_moiety         'C55 H43 Cl N5 P2 Ru, Cl, 2(C H2 Cl2), C Cl2'
_chemical_formula_sum            'C58 H49 Cl8 N5 P2 Ru'
_chemical_formula_weight         1262.63
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-09-04
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4002(3)
_cell_length_b                   19.0341(6)
_cell_length_c                   24.7514(12)
_cell_measurement_reflns_used    8487
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.2174
_cell_measurement_theta_min      3.1468
_cell_volume                     5842.0(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   28.00   53.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323   77.0000 -150.0000 50

  2 omega  -42.00   50.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323   77.0000  -30.0000 184

  3 omega   -9.00   84.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8666   77.0000   90.0000 186

  4 omega    5.00   71.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8666   77.0000  -60.0000 132

  5 omega   65.00   90.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8666   77.0000  120.0000 50

  6 omega  -10.00   82.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8666   77.0000 -150.0000 184

  7 omega   32.00   74.00   0.5000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8666 -178.0000  -90.0000 84
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0409656000
_diffrn_orient_matrix_UB_12      0.0155704000
_diffrn_orient_matrix_UB_13      -0.0160191000
_diffrn_orient_matrix_UB_21      -0.0266774000
_diffrn_orient_matrix_UB_22      0.0329054000
_diffrn_orient_matrix_UB_23      0.0017861000
_diffrn_orient_matrix_UB_31      0.0297199000
_diffrn_orient_matrix_UB_32      0.0080624000
_diffrn_orient_matrix_UB_33      0.0236840000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24148
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.15
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5969
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0575P)^2^+4.3243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                5406
_reflns_number_total             5969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501119x_si_003.cif
_cod_data_source_block           complex-5
_cod_depositor_comments
'Adding full bibliography for 4085623--4085624.cif.'
_cod_database_code               4085624
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32