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_7121067
_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         'C24 H18 F10 N Rh'
_chemical_formula_sum            'C24 H18 F10 N Rh'
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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                85.672(4)
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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,
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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;
  1 omega  -66.00   30.00   1.0000    2.0750
omega____ theta____ kappa____ phi______ frames
    -      -40.9313   57.0000  -90.0000 96

  2 omega  -74.00   26.00   1.0000    2.0750
omega____ theta____ kappa____ phi______ frames
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  3 omega -108.00  -18.00   1.0000    2.0750
omega____ theta____ kappa____ phi______ frames
    -      -40.9313  -57.0000  120.0000 90

  4 omega   84.00  124.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
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  5 omega  133.00  178.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -150.0000 45

  6 omega  102.00  129.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -90.0000 27

  7 omega   61.00   88.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -90.0000 27

  8 omega   45.00  140.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -150.0000 95

  9 omega   84.00  121.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000    0.0000 37

 10 omega   62.00  120.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -121.0000  145.0000 58

 11 omega   45.00   71.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000    0.0000 26

 12 omega   39.00  101.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   30.0000 62

 13 omega   41.00  136.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000   30.0000 95

 14 omega   84.00  167.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  120.0000 83

 15 omega   90.00  178.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  150.0000 88

 16 omega   39.00  138.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  150.0000 99

 17 omega   48.00  109.00   1.0000    8.3000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -180.0000 61
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_diffrn_orient_matrix_UB_11      -0.0771825000
_diffrn_orient_matrix_UB_12      0.0069378000
_diffrn_orient_matrix_UB_13      0.0953690000
_diffrn_orient_matrix_UB_21      0.1878970000
_diffrn_orient_matrix_UB_22      -0.1060375000
_diffrn_orient_matrix_UB_23      0.0122221000
_diffrn_orient_matrix_UB_31      0.0141340000
_diffrn_orient_matrix_UB_32      0.1573709000
_diffrn_orient_matrix_UB_33      0.0102607000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8234
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.095
_diffrn_reflns_theta_min         2.773
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.899
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.2505
_exptl_crystal_size_mid          0.0998
_exptl_crystal_size_min          0.0601
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.2148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4351
_reflns_number_total             4673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc09352g2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7121066--7121070.cif.'
_cod_database_code               7121067
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C24 H18 F10 N Rh'
_chemical_oxdiff_usercomment     yellow
_reflns_odcompleteness_completeness 98.51
_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.a Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C2(H2A,H2B,
 H2C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C)
;
_shelx_res_checksum              59325
_olex2_submission_special_instructions 'No special instructions were received'