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_4065573
_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         'C78 H60 B F24 N2 Rh S '
_chemical_formula_sum            'C78 H60 B F24 N2 Rh S'
_chemical_formula_weight         1627.08
_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                70.042(9)
_cell_angle_beta                 67.269(8)
_cell_angle_gamma                77.022(11)
_cell_formula_units_Z            2
_cell_length_a                   14.0447(18)
_cell_length_b                   16.641(2)
_cell_length_c                   17.788(2)
_cell_measurement_reflns_used    11120
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3583.5(8)
_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 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28163
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     962
_refine_ls_number_reflns         15655
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0715P)^2^+3.1346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                14121
_reflns_number_total             15655
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om100006r_si_001.cif
_cod_data_source_block           '__saka21-071114'
_cod_original_cell_volume        3583.7(8)
_cod_original_formula_sum        'C78 H60 B F24 N2 Rh S '
_cod_database_code               4065573