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_4068661
_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_sum            'C30 H28 Cl2 N2 Te2'
_chemical_formula_weight         742.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.448(2)
_cell_length_b                   12.092(4)
_cell_length_c                   11.143(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1401.8(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2734
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    2.294
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             720
_refine_diff_density_max         3.022
_refine_diff_density_min         -1.413
_refine_diff_density_rms         .205
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.795
_refine_ls_goodness_of_fit_obs   0.806
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.795
_refine_ls_restrained_S_obs      0.806
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_obs          0.0645
_refine_ls_shift/esd_max         1.137
_refine_ls_shift/esd_mean        0.152
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1702P)^2^+19.0430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1903
_refine_ls_wR_factor_obs         0.1719
_reflns_number_observed          2141
_reflns_number_total             2588
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om801015e_si_001.cif
_cod_data_source_block           31
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1702P)^2^+19.0430P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1702P)^2^+19.0430P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4068661