Ruthenium(II) Complexes Bearing a Pyridyl-Supported Pyrazolyl−N-Heterocyclic Carbene (NNC) Ligand and Their Catalytic Activity in the Transfer Hydrogenation of Ketones
Zeng, Fanlong; Yu, Zhengkun; Organometallics 27 (2008) 6025–; doi:10.1021/om8006213

data_4072150
_publ_section_title
;
 Ruthenium(II) Complexes Bearing a Pyridyl-Supported
 Pyrazolyl&#x2212;N-Heterocyclic Carbene (NNC) Ligand and Their Catalytic
 Activity in the Transfer Hydrogenation of Ketones
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6025
_journal_paper_doi               10.1021/om8006213
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C21 H27 I2 N5 O Ru'
_chemical_formula_weight         720.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 99.702(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.925(3)
_cell_length_b                   17.760(3)
_cell_length_c                   9.3659(18)
_cell_measurement_reflns_used    4765
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.081
_cell_measurement_theta_min      5.318
_cell_volume                     2447.1(8)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0934
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7036
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.482
_exptl_crystal_size_min          0.401
_refine_diff_density_max         2.358
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.214
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0.00070(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4870
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1122P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                4665
_reflns_number_total             4870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8006213_si_002.cif
_cod_data_source_block           cd27304_(complex_2)
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2447.0(8)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4072150