Ruthenium(II) Complex Catalysts Bearing a Pyridyl-Based Benzimidazolyl‒Benzotriazolyl Ligand for Transfer Hydrogenation of Ketones
Du, Wangming; Wu, Ping; Wang, Qingfu; Yu, Zhengkun; Organometallics 32 (2013) 3083–; doi:10.1021/om400298c

data_4080869
_publ_section_title
;
 Ruthenium(II) Complex Catalysts Bearing a Pyridyl-Based
 Benzimidazolyl--Benzotriazolyl Ligand for Transfer Hydrogenation of
 Ketones
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              3083
_journal_paper_doi               10.1021/om400298c
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C68 H58 N6 P2 Ru'
_chemical_formula_weight         1122.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.145(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.338(7)
_cell_length_b                   13.720(6)
_cell_length_c                   27.325(11)
_cell_measurement_reflns_used    2749
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.819
_cell_measurement_theta_min      4.365
_cell_volume                     5717(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32725
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48881
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10630
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.8792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                6764
_reflns_number_total             10630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400298c_si_002.cif
_cod_data_source_block           cd212349
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4080869