Facile Cleavage of Organochalcogen Hybrid (NEEN, NEN, EN, where E = Se or Te) Ligand C−E and E−E Bonds by Pd(II)
Kaur, Rupinder; Menon, Saija C.; Panda, Snigdha; Singh, Harkesh B.; Patel, Rajan P.; Butcher, Ray J.; Organometallics 28 (2009) 2363–; doi:10.1021/om801015e

data_4068662
_publ_section_title
;
 Facile Cleavage of Organochalcogen Hybrid (NEEN, NEN, EN, where E = Se or
 Te) Ligand C&#x2212;E and E&#x2212;E Bonds by Pd(II)
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2363
_journal_paper_doi               10.1021/om801015e
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C18 H24 Cl2 N2 Pd2'
_chemical_formula_sum            'C18 H24 Cl2 N2 Pd2'
_chemical_formula_weight         552.09
_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                 108.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8950(16)
_cell_length_b                   15.751(3)
_cell_length_c                   8.4150(17)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.465
_cell_measurement_theta_min      5.354
_cell_volume                     989.5(4)
_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_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       '\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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3041
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_time  97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  0.3279
_exptl_absorpt_correction_T_min  0.2323
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Psi-scans (North et al., 1968)'
_exptl_crystal_colour            yellow-organge
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0213(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.3208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                2108
_reflns_number_total             2863
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om801015e_si_001.cif
_cod_data_source_block           33
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        989.5(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4068662