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_7044470
_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            'C20 H32 B10 Cl2 Ir N S'
_chemical_formula_weight         689.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_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                80.594(9)
_cell_angle_beta                 67.786(7)
_cell_angle_gamma                87.367(8)
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_cell_length_c                   12.678(6)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.46
_cell_measurement_theta_min      2.60
_cell_volume                     1419.7(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_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      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0619
_diffrn_reflns_av_unetI/netI     0.1362
_diffrn_reflns_Laue_measured_fraction_full 0.983
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9338
_diffrn_reflns_point_group_measured_fraction_full 0.983
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
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_exptl_absorpt_coefficient_mu    4.976
_exptl_absorpt_correction_T_max  0.491
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0603P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3387
_reflns_number_total             5489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03529b2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1419.8(11)
_cod_database_code               7044470
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.636
_shelx_res_checksum              197