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_4083100
_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 Ir P'
_chemical_formula_sum            'C66 H53 B F24 Ir P'
_chemical_formula_weight         1536.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.2414(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.0865(19)
_cell_length_b                   13.875(2)
_cell_length_c                   34.548(6)
_cell_measurement_reflns_used    13429
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.09
_cell_volume                     6246.8(17)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0856
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            42817
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3048.00
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.110
_refine_diff_density_min         -2.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     832
_refine_ls_number_reflns         14182
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0950P)^2^+4.8388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                10460
_reflns_number_total             14182
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om5003232_si_001.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 4083097--4083100.cif.'
_cod_original_cell_volume        6246.7(16)
_cod_database_code               4083100