Synthesis and Reactivity of 16-electron Half-Sandwich Iridium Complexes Bearing a Carboranylthioamide Ligand
Jin, Guo-Xin; Cui, Peng-Fei; Lin, Yue-Jian; Dalton Trans.  (2017) –; doi:10.1039/C7DT03529B

data_7044475
_publ_section_title
;
 Synthesis and Reactivity of 16-electron Half-Sandwich Iridium Complexes
 Bearing a Carboranylthioamide Ligand
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03529B
_journal_year                    2017
_chemical_formula_sum            'C25 H40 B10 Cl3 Ir N2 S'
_chemical_formula_weight         807.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-03 deposited with the CCDC.
2017-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.973(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4951(19)
_cell_length_b                   13.980(2)
_cell_length_c                   20.222(3)
_cell_measurement_reflns_used    8987
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.19
_cell_volume                     3531.9(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24085
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.992
_diffrn_reflns_theta_min         1.771
_exptl_absorpt_coefficient_mu    4.086
_exptl_absorpt_correction_T_max  0.491
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.350
_refine_diff_density_max         1.387
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7661
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+1.7093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5957
_reflns_number_total             7661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03529b2.cif
_cod_data_source_block           3
_cod_original_cell_volume        3532.0(9)
_cod_database_code               7044475
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.250
_shelx_estimated_absorpt_t_max   0.329
_shelx_res_checksum              51607