Palladacycles having normal and spiro chelate rings designed from bi- and tridentate ligands with indole core: structure, synthesis and applications as catalysts
Singh, Ajai kumar; Singh, Mahabir Pratap; Saleem, Fariha; Pal, Ram Sahay; New J. Chem. 41 (2017) 11342–11352; doi:10.1039/C7NJ02116J

data_7056581
_publ_section_title
;
 Palladacycles having normal and spiro chelate rings designed from bi- and
 tridentate ligands with indole core: structure, synthesis and
 applications as catalysts
;
_journal_issue                   19
_journal_name_full               'New J. Chem.'
_journal_page_first              11342
_journal_page_last               11352
_journal_paper_doi               10.1039/C7NJ02116J
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C26 H22 Cl N5 Pd'
_chemical_formula_sum            'C26 H22 Cl N5 Pd'
_chemical_formula_weight         546.34
_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_block_doi                 10.5517/ccdc.csd.cc1n5d07
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-26 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.019(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.450(6)
_cell_length_b                   12.734(8)
_cell_length_c                   18.174(11)
_cell_measurement_reflns_used    2424
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.21
_cell_measurement_theta_min      2.31
_cell_volume                     2346(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1182
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21242
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+4.5405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                3060
_reflns_number_total             4126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj02116j2.cif
_cod_data_source_block           Complex2
_cod_original_cell_volume        2347(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7056581