Design and development of POCN-pincer palladium catalysts for C-H bond arylation of azoles with aryl iodides.
Khake, Shrikant M.; Soni, Vineeta; Gonnade, Rajesh G.; Punji, Benudhar; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16084–16096; doi:10.1039/c4dt01547a

data_7032084
_publ_section_title
;
 Design and development of POCN-pincer palladium catalysts for C-H bond
 arylation of azoles with aryl iodides.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16084
_journal_page_last               16096
_journal_paper_doi               10.1039/c4dt01547a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C21 H37 Cl N O P Pd'
_chemical_formula_sum            'C21 H37 Cl N O P Pd'
_chemical_formula_weight         492.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.850(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4029(16)
_cell_length_b                   8.1183(10)
_cell_length_c                   21.221(3)
_cell_measurement_reflns_used    4096
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.21
_cell_volume                     2241.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21147
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.8610
_exptl_absorpt_correction_T_min  0.7148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4822
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0411P)^2^+2.4761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                3710
_reflns_number_total             4822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01547a2.cif
_cod_data_source_block           bpskm02
_cod_depositor_comments
'Adding full bibliography for 7032083--7032084.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7032084