Efficient and recyclable Ir(i)-catalysts with the involvement of π-acceptor phosphines for N-alkylation of aryl amines with alcohols
Liu, Huan; Wang, Dong-Liang; Chen, Xia; Lu, Yong; Zhao, Xiao-Li; Liu, Ye; Green Chem. 19 (2017) 1109–; doi:10.1039/C6GC03096C

data_7227271
_publ_section_title
;
 Efficient and recyclable Ir(i)-catalysts with the involvement of
 \p-acceptor phosphines for N-alkylation of aryl amines with alcohols
;
_journal_issue                   4
_journal_name_full               'Green Chem.'
_journal_page_first              1109
_journal_paper_doi               10.1039/C6GC03096C
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C49 H44 Cl5 F6 Ir N4 O7 P2 S2'
_chemical_formula_weight         1410.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-08 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                93.601(2)
_cell_angle_beta                 96.085(2)
_cell_angle_gamma                111.847(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1733(7)
_cell_length_b                   12.9667(7)
_cell_length_c                   19.5210(11)
_cell_measurement_reflns_used    6127
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.48
_cell_measurement_theta_min      2.20
_cell_volume                     2826.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32873
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    2.801
_exptl_absorpt_correction_T_max  0.5296
_exptl_absorpt_correction_T_min  0.4772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.567
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         9892
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1180P)^2^+2.0421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1798
_reflns_number_gt                7547
_reflns_number_total             9892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6gc03096c1.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227271--7227272.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227271