Palladium(II) Complexes of the First Pincer (Se,N,Se) Ligand, 2,6-Bis((phenylseleno)methyl)pyridine (L): Solvent-Dependent Formation of [PdCl(L)]Cl and Na[PdCl(L)][PdCl4] and High Catalytic Activity for the Heck Reaction
Das, Dipanwita; Rao, G. K.; Singh, Ajai K.; Organometallics 28 (2009) 6054–; doi:10.1021/om900570g

data_4070016
_publ_section_title
;
 Palladium(II) Complexes of the First Pincer (Se,N,Se) Ligand,
 2,6-Bis((phenylseleno)methyl)pyridine (L): Solvent-Dependent Formation of
 [PdCl(L)]Cl and Na[PdCl(L)][PdCl4] and High Catalytic Activity for the
 Heck Reaction
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              6054
_journal_paper_doi               10.1021/om900570g
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C19 H17 Cl N Pd Se2, Cl, O'
_chemical_formula_sum            'C19 H17 Cl2 N O Pd Se2'
_chemical_formula_weight         610.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.447(2)
_cell_length_b                   10.947(2)
_cell_length_c                   35.508(7)
_cell_measurement_reflns_used    8311
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4499
_cell_measurement_theta_min      3.0364
_cell_volume                     4449.5(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            49162
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    4.354
_exptl_absorpt_correction_T_max  0.324
_exptl_absorpt_correction_T_min  0.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+3.5201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                4147
_reflns_number_total             6230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900570g_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4449.5(15)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4070016