Base free N-alkylation of anilines with ArCH<sub>2</sub>OH and transfer hydrogenation of aldehydes/ketones catalyzed by the complexes of η<sup>5</sup>-Cp*Ir(iii) with chalcogenated Schiff bases of anthracene-9-carbaldehyde.
Dubey, Pooja; Gupta, Sonu; Singh, Ajai K.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3764–3774; doi:10.1039/c7dt04326k

data_7045454
_publ_section_title
;
 Base free N-alkylation of anilines with ArCH<sub>2</sub>OH and transfer
 hydrogenation of aldehydes/ketones catalyzed by the complexes of
 \h<sup>5</sup>-Cp*Ir(iii) with chalcogenated Schiff bases of
 anthracene-9-carbaldehyde.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3764
_journal_page_last               3774
_journal_paper_doi               10.1039/c7dt04326k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C33 H34 Cl Ir N S, F6 P'
_chemical_formula_sum            'C33 H34 Cl F6 Ir N P S'
_chemical_formula_weight         849.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1ptlsw
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-11 deposited with the CCDC.
2018-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.778(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.252(2)
_cell_length_b                   13.705(2)
_cell_length_c                   19.940(3)
_cell_measurement_reflns_used    1577
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.39
_cell_measurement_theta_min      2.28
_cell_volume                     3222.0(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13663
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.727
_exptl_absorpt_coefficient_mu    4.401
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672.0
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   0.292
_exptl_transmission_factor_min   0.279
_refine_diff_density_max         1.207
_refine_diff_density_min         -2.261
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.6355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4389
_reflns_number_total             5683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04326k2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 7045452--7045456.cif.'
_cod_original_cell_volume        3222.1(9)
_cod_database_code               7045454
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              55775