Synthesis and Reactions of Coordinatively Unsaturated Half-Sandwich Rhodium and Iridium Complexes Having a 2,6-Dimesitylbenzenethiolate Ligand
Sakamoto, Mayumi; Ohki, Yasuhiro; Tatsumi, Kazuyuki; Organometallics 29 (2010) 1761–; doi:10.1021/om100006r

data_4065569
_publ_section_title
;
 Synthesis and Reactions of Coordinatively Unsaturated Half-Sandwich
 Rhodium and Iridium Complexes Having a 2,6-Dimesitylbenzenethiolate
 Ligand
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1761
_journal_paper_doi               10.1021/om100006r
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C66 H52 B F24 Rh S '
_chemical_formula_sum            'C66 H52 B F24 Rh S'
_chemical_formula_weight         1446.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.116(4)
_cell_angle_beta                 87.236(4)
_cell_angle_gamma                75.225(3)
_cell_formula_units_Z            2
_cell_length_a                   13.2119(16)
_cell_length_b                   14.4067(17)
_cell_length_c                   17.253(2)
_cell_measurement_reflns_used    7541
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3171.6(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26045
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1460.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     833
_refine_ls_number_reflns         13941
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.1194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                11020
_reflns_number_total             13941
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om100006r_si_001.cif
_cod_data_source_block           '__saka01-071109'
_cod_original_formula_sum        'C66 H52 B F24 Rh S '
_cod_database_code               4065569