Hidden aryl-exchange processes in stable 16e Rh<sup>III</sup> [RhCp*Ar<sub>2</sub>] complexes, and their unexpected transmetalation mechanism.
Peñas-Defrutos, M N; Bartolomé, C; García-Melchor, M; Espinet, P.; Chemical communications (Cambridge, England) 54 (2018) 984–987; doi:10.1039/c7cc09352g

data_7121070
_publ_section_title
;
 Hidden aryl-exchange processes in stable 16e Rh<sup>III</sup>
 [RhCp*Ar<sub>2</sub>] complexes, and their unexpected transmetalation
 mechanism.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              984
_journal_page_last               987
_journal_paper_doi               10.1039/c7cc09352g
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C22 H15 F10 Rh'
_chemical_formula_sum            'C22 H15 F10 Rh'
_chemical_formula_weight         572.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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Olex2 1.2-alpha
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2017-12-02 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   9.17539(17)
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_cell_measurement_temperature    294
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_cell_measurement_theta_min      4.6770
_cell_volume                     2099.96(6)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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_diffrn_measurement_details
;
  1 omega  -67.00  -30.00   1.0000    6.1800
omega____ theta____ kappa____ phi______ frames
    -      -40.9313  -37.0000   60.0000 37

  2 omega -113.00  -71.00   1.0000    6.1800
omega____ theta____ kappa____ phi______ frames
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  3 omega -128.00  -38.00   1.0000    6.1800
omega____ theta____ kappa____ phi______ frames
    -      -40.9313  179.0000  -30.0000 90

  4 omega   86.00  174.00   1.0000   24.7100
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   60.0000 88

  5 omega   79.00  108.00   1.0000   24.7100
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000    0.0000 29

  6 omega   56.00   82.00   1.0000   24.7100
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -90.0000 26

  7 omega   74.00  113.00   1.0000   24.7100
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -120.0000 39

  8 omega   57.00  130.00   1.0000   24.7100
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -90.0000 73

  9 omega   45.00  116.00   1.0000   24.7100
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  -30.0000 71

 10 omega   32.00   84.00   1.0000   24.7100
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -180.0000 52
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0351644000
_diffrn_orient_matrix_UB_12      -0.0294192000
_diffrn_orient_matrix_UB_13      -0.1496632000
_diffrn_orient_matrix_UB_21      -0.1182711000
_diffrn_orient_matrix_UB_22      0.0085333000
_diffrn_orient_matrix_UB_23      -0.0564252000
_diffrn_orient_matrix_UB_31      0.0270707000
_diffrn_orient_matrix_UB_32      0.0760968000
_diffrn_orient_matrix_UB_33      -0.0514692000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6431
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.126
_diffrn_reflns_theta_min         4.711
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55263
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            black
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_exptl_crystal_size_mid          0.1146
_exptl_crystal_size_min          0.0272
_refine_diff_density_max         0.733
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0536
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0745P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1899
_reflns_number_total             2249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc09352g2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7121066--7121070.cif.'
_cod_database_code               7121070
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C22 H15 F10 Rh'
_chemical_oxdiff_usercomment     red
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H38A(0.5) H38B(0.5) H38C(0.5)
3.a Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_shelx_res_checksum              97158
_olex2_submission_special_instructions 'No special instructions were received'