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_7109431
_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            'C137.25 H94 B2 Cl1.25 F48 Ir2 N4 P2'
_chemical_formula_weight         3223.44
_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                90.000(5)
_cell_angle_beta                 104.131(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   39.744(5)
_cell_length_b                   17.785(5)
_cell_length_c                   19.153(5)
_cell_measurement_temperature    173(2)
_cell_volume                     13129(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            169854
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    2.196
_exptl_absorpt_correction_T_max  0.7786
_exptl_absorpt_correction_T_min  0.3947
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6371
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.209
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         16292
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+103.5628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                14199
_reflns_number_total             16292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42669f.txt
_cod_data_source_block           12zs_ggkm_mb1_0m
_cod_database_code               7109431