Room temperature and solvent-free iridium-catalyzed selective alkylation of anilines with alcohols
Jia-Qi Li; Pher G. Andersson; Chem.Commun. 49 (2013) 6131–; doi:10.1039/c3cc42669f

data_7109432
_publ_section_title
;
 Room temperature and solvent-free iridium-catalyzed selective alkylation
 of anilines with alcohols
;
_journal_name_full               Chem.Commun.
_journal_page_first              6131
_journal_paper_doi               10.1039/c3cc42669f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C68.5 H47 B Cl0.5 F24 N2 P Rh'
_chemical_formula_weight         1516.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.0490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.7423(12)
_cell_length_b                   17.7913(5)
_cell_length_c                   19.1299(5)
_cell_measurement_temperature    173(2)
_cell_volume                     13121.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.779
_diffrn_measured_fraction_theta_max 0.779
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            116440
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_correction_T_min  0.8186
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6092
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.552
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         12730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.241
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+79.6918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                11177
_reflns_number_total             12730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42669f.txt
_cod_data_source_block           12zs_ggkm_mb2_0m
_cod_original_formula_sum        'C68.50 H47 B Cl0.50 F24 N2 P Rh'
_cod_database_code               7109432