1,4-Metal migration in a Cp*Rh(III) complex
Yousuke Ikeda; Koichi Takano; Shintaro Kodama; Youichi Ishii; Chem.Commun. 49 (2013) 11104–; doi:10.1039/c3cc46700g

data_7110041
_publ_section_title
;
 1,4-Metal migration in a Cp*Rh(III) complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              11104
_journal_paper_doi               10.1039/c3cc46700g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C60 H49 B F24 P Rh'
_chemical_formula_sum            'C60 H49 B F24 P Rh'
_chemical_formula_weight         1370.70
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                65.085(5)
_cell_angle_beta                 70.167(6)
_cell_angle_gamma                81.773(7)
_cell_formula_units_Z            2
_cell_length_a                   12.5908(18)
_cell_length_b                   15.472(3)
_cell_length_c                   17.459(3)
_cell_measurement_reflns_used    7723
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.08
_cell_volume                     2901.6(9)
_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 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0408
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22533
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1380.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.800
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     788
_refine_ls_number_reflns         12848
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0431P)^2^+1.6945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                10542
_reflns_number_total             12848
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3cc46700g.txt
_cod_data_source_block           20130617_exp271_CpsRhCl(Ph
_cod_original_cell_volume        2901.7(8)
_cod_database_code               7110041