Efficient Catalysis of Transfer Hydrogenation of Ketones and Oxidation of Alcohols with Newly Designed Half-Sandwich Rhodium(III) and Iridium(III) Complexes of Half-Pincer Chalcogenated Pyridines
Prakash, Om; Singh, Pradhumn; Mukherjee, G.; Singh, Ajai K.; Organometallics 31 (2012) 3379–; doi:10.1021/om300169p

data_4078163
_publ_section_title
;
 Efficient Catalysis of Transfer Hydrogenation of Ketones and Oxidation of
 Alcohols with Newly Designed Half-Sandwich Rhodium(III) and Iridium(III)
 Complexes of Half-Pincer Chalcogenated Pyridines
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              3379
_journal_paper_doi               10.1021/om300169p
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C22 H26 Cl Ir N Se, F6 P'
_chemical_formula_sum            'C22 H26 Cl F6 Ir N P Se'
_chemical_formula_weight         756.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.343(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.319(4)
_cell_length_b                   8.6267(13)
_cell_length_c                   25.610(4)
_cell_measurement_reflns_used    7321
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.28
_cell_volume                     5137.1(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23138
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    6.836
_exptl_absorpt_correction_T_max  0.241
_exptl_absorpt_correction_T_min  0.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_meas      1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2896.0
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0253P)^2^+35.9306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                3958
_reflns_number_total             4530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300169p_si_002.cif
_cod_data_source_block           complex_5
_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        5137.0(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C22 H26 Cl F6 Ir N P Se '
_cod_database_code               4078163