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_4082123
_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            'C32 H42 F6 N6 O6 S2'
_chemical_formula_weight         784.84
_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                 96.590(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5260(12)
_cell_length_b                   11.5792(9)
_cell_length_c                   22.816(2)
_cell_measurement_reflns_used    3998
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3
_cell_volume                     3812.3(5)
_computing_cell_refinement       'Bruker Kappa Apex II suite, 2008'
_computing_data_collection       'Bruker Kappa Apex II suite, 2008'
_computing_data_reduction        'Bruker Kappa Apex II suite, 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker Kappa Apex Ii duo'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23250
_diffrn_reflns_theta_full        66.55
_diffrn_reflns_theta_max         66.55
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6400
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.1190
_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^)+(0.1727P)^2^+20.2375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3296
_refine_ls_wR_factor_ref         0.3618
_reflns_number_gt                3998
_reflns_number_total             6400
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om4009185_si_002.cif
_cod_data_source_block           sar84
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4082123