Arene‒Ruthenium(II) and −Iridium(III) Complexes with “Click”-Based Pyridyl-triazoles, Bis-triazoles, and Chelating Abnormal Carbenes: Applications in Catalytic Transfer Hydrogenation of Nitrobenzene
Hohloch, Stephan; Suntrup, Lisa; Sarkar, Biprajit; Organometallics 32 (2013) 7376–; doi:10.1021/om4009185

data_4082130
_publ_section_title
;
 Arene--Ruthenium(II) and &#x2212;Iridium(III) Complexes with
 &#x201C;Click&#x201D;-Based Pyridyl-triazoles, Bis-triazoles, and
 Chelating Abnormal Carbenes: Applications in Catalytic Transfer
 Hydrogenation of Nitrobenzene
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7376
_journal_paper_doi               10.1021/om4009185
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C42 H59 Cl5 F6 Ir N6 P'
_chemical_formula_weight         1162.37
_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                 90.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0389(16)
_cell_length_b                   23.634(5)
_cell_length_c                   24.950(5)
_cell_measurement_reflns_used    8130
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     4739.6(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       '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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36709
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    3.194
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.383
_refine_diff_density_min         -3.167
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8130
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0514P)^2^+39.2892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                6918
_reflns_number_total             8130
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om4009185_si_002.cif
_cod_data_source_block           sar220ma
_cod_original_cell_volume        4739.5(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4082130