Cyclopalladation of dimesityl selenide: synthesis, reactivity, structural characterization, isolation of an intermediate complex with C-HPd intra-molecular interaction and computational studies.
Kolay, Siddhartha; Wadawale, Amey; Das, Dasarathi; Kisan, Hemanta K.; Sunoj, Raghavan B.; Jain, Vimal K.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10828–10837; doi:10.1039/c3dt50935d

data_7021684
_publ_section_title
;
 Cyclopalladation of dimesityl selenide: synthesis, reactivity, structural
 characterization, isolation of an intermediate complex with C-HPd
 intra-molecular interaction and computational studies.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10828
_journal_page_last               10837
_journal_paper_doi               10.1039/c3dt50935d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C36 H44 Cl4 Pd2 Se2'
_chemical_formula_weight         989.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.442(6)
_cell_angle_beta                 97.754(5)
_cell_angle_gamma                109.719(6)
_cell_formula_units_Z            1
_cell_length_a                   8.5654(5)
_cell_length_b                   11.1973(8)
_cell_length_c                   11.5045(6)
_cell_measurement_reflns_used    4119
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.4884
_cell_measurement_theta_min      4.2772
_cell_volume                     932.46(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET)
(compiled Apr 13 2012,18:42:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET)
(compiled Apr 13 2012,18:42:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET)
(compiled Apr 13 2012,18:42:44)
;
_computing_molecular_graphics    'ortep 3 for windows'
_computing_publication_material  'WinGX 1.70.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2413
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13045
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         4.28
_exptl_absorpt_coefficient_mu    12.829
_exptl_absorpt_correction_T_max  0.7834
_exptl_absorpt_correction_T_min  0.3082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0315P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                2746
_reflns_number_total             3294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50935d.txt
_cod_data_source_block           sk1
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               7021684