Reversibility of 1,4-Metal Migration in Cp*RhIIIand Cp*IrIIIComplexes
Ikeda, Yousuke; Takano, Koichi; Waragai, Maiko; Kodama, Shintaro; Tsuchida, Noriko; Takano, Keiko; Ishii, Youichi; Organometallics 33 (2014) 2142–; doi:10.1021/om5003232

data_4083098
_publ_section_title
;
 Reversibility of 1,4-Metal Migration in Cp*RhIIIand Cp*IrIIIComplexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2142
_journal_paper_doi               10.1021/om5003232
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C66 H53 B F24 P Rh'
_chemical_formula_sum            'C66 H53 B F24 P Rh'
_chemical_formula_weight         1446.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.021(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.693(2)
_cell_length_b                   30.806(5)
_cell_length_c                   16.408(3)
_cell_measurement_reflns_used    13504
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.07
_cell_volume                     6336.5(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49041
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2920.00
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.760
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     842
_refine_ls_number_reflns         14491
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0423P)^2^+17.4871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                9836
_reflns_number_total             14491
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om5003232_si_001.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 4083097--4083100.cif.'
_cod_original_cell_volume        6336.4(18)
_cod_database_code               4083098