Influence of the Linker Length and Coordination Mode of (Di)Triazolylidene Ligands on the Structure and Catalytic Transfer Hydrogenation Activity of Iridium(III) Centers
Vivancos, Ángela; Albrecht, Martin; Organometallics 36 (2017) 1580–; doi:10.1021/acs.organomet.7b00140

data_4089276
_publ_section_title
;
 Influence of the Linker Length and Coordination Mode of
 (Di)Triazolylidene Ligands on the Structure and Catalytic Transfer
 Hydrogenation Activity of Iridium(III) Centers
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1580
_journal_paper_doi               10.1021/acs.organomet.7b00140
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C22 H36 Cl2 Ir N6, C F3 O3 S'
_chemical_formula_sum            'C23 H36 Cl2 F3 Ir N6 O3 S'
_chemical_formula_weight         796.74
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90.227(3)
_cell_angle_gamma                94.368(3)
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_cell_length_a                   10.2485(4)
_cell_length_b                   11.6566(3)
_cell_length_c                   12.6087(3)
_cell_measurement_reflns_used    27122
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_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0965
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_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_orient_matrix_UB_13      -0.0047254
_diffrn_orient_matrix_UB_21      -0.0167654
_diffrn_orient_matrix_UB_22      -0.0610068
_diffrn_orient_matrix_UB_23      -0.0213086
_diffrn_orient_matrix_UB_31      -0.0109452
_diffrn_orient_matrix_UB_32      -0.0081347
_diffrn_orient_matrix_UB_33      0.0534399
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.203
_diffrn_reflns_theta_min         1.657
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.871
_exptl_absorpt_correction_T_max  0.69549
_exptl_absorpt_correction_T_min  0.68737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
        Spherical absorption correction
 using equivalent radius and absorption coefficient.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.879
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+0.9863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0478
_reflns_Friedel_coverage         0
_reflns_number_gt                6307
_reflns_number_total             6728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4c.cif
_cod_data_source_block           16ma101_avu-245
_cod_database_code               4089276
_shelx_res_checksum              30062
_shelx_hkl_checksum              35444