Direct Formation of Carbon(sp<sup>3</sup>)-Heteroatom Bonds from Rh<sup>III</sup> To Produce Methyl Iodide, Thioethers, and Alkylamines.
Stevens, Tyler E.; Smoll, Karena A.; Goldberg, Karen I.; Journal of the American Chemical Society 139 (2017) 7725–7728; doi:10.1021/jacs.7b04169

data_4131328
_publ_section_title
;
 Direct Formation of Carbon(sp<sup>3</sup>)-Heteroatom Bonds from
 Rh<sup>III</sup> To Produce Methyl Iodide, Thioethers, and Alkylamines.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7725
_journal_page_last               7728
_journal_paper_doi               10.1021/jacs.7b04169
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C39 H34 I O3 P2 Rh, 0.5(C6 H6)'
_chemical_formula_sum            'C42 H37 I O3 P2 Rh'
_chemical_formula_weight         881.47
_chemical_name_common            tes_018
_chemical_name_systematic
;
 tes_018
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2015-01-13T14:27:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.532(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8558(8)
_cell_length_b                   16.7013(9)
_cell_length_c                   15.9056(9)
_cell_measurement_reflns_used    1280
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3640.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            107563
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.804
_refine_diff_density_min         -2.208
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+17.5785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                6944
_reflns_number_total             7520
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja7b04169_si_002.cif
_cod_data_source_block           tes_018
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4131328