Palladacycles of unsymmetrical (N,C(-),E) (E = S/Se) pincers based on indole: their synthesis, structure and application in the catalysis of Heck coupling and allylation of aldehydes.
Singh, Mahabir P.; Saleem, Fariha; Rao, Gyandshwar K.; Kumar, S.; Joshi, Hemant; Singh, Ajai K.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6718–6725; doi:10.1039/c6dt00060f

data_7038596
_publ_section_title
;
 Palladacycles of unsymmetrical (N,C(-),E) (E = S/Se) pincers based on
 indole: their synthesis, structure and application in the catalysis of
 Heck coupling and allylation of aldehydes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6718
_journal_page_last               6725
_journal_paper_doi               10.1039/c6dt00060f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C24 H21 Cl N2 Pd S, C H Cl3'
_chemical_formula_sum            'C25 H22 Cl4 N2 Pd S'
_chemical_formula_weight         630.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1khdp4
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-30 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.121(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.196(3)
_cell_length_b                   10.072(2)
_cell_length_c                   21.811(5)
_cell_measurement_reflns_used    914
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.53
_cell_measurement_theta_min      2.19
_cell_volume                     2586.5(10)
_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      293(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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_sigmaI/netI    0.1102
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10838
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.003
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0701
_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^)+(0.0773P)^2^+3.7807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                2907
_reflns_number_total             4546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00060f2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 7038593--7038596.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7038596