Palladium(II)-Induced Activation of Carbon-Nitrogen Single Bond of Coordinated N4S Ligand. Characterization of Product with Modified Ligand Structure: Kinetics versus Thermodynamic Considerations
Sudeep Bhattacharyya; Timothy J. R. Weakley; Muktimoy Chaudhury; Inorganic Chemistry 38 (1999) 5453–5456; doi:10.1021/ic9813720

data_4322366
_publ_contact_author_address
;Department of Chemistry,
University of Oregon,
Eugene, OR 97403-1253
USA
;
_publ_contact_author_email       tweakley@oregon.uoregon.edu
_publ_contact_author_fax         01(541)3464643
_publ_contact_author_name        'Dr Timothy J. R. Weakley'
_publ_contact_author_phone       01(541)3464620
_publ_section_title
;
 Palladium(II)-Induced Activation of Carbon-Nitrogen Single Bond of
 Coordinated N4S Ligand. Characterization of Product with Modified Ligand
 Structure: Kinetics versus Thermodynamic Considerations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5453
_journal_page_last               5456
_journal_paper_doi               10.1021/ic9813720
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C21 H31 N6 Pd S2 1+, Cl O4 1-'
_chemical_formula_sum            'C21 H31 Cl N6 O4 Pd S2'
_chemical_formula_weight         637.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.818(7)
_cell_angle_beta                 107.694(7)
_cell_angle_gamma                104.520(6)
_cell_formula_units_Z            2
_cell_length_a                   8.8449(5)
_cell_length_b                   11.2219(8)
_cell_length_c                   14.466(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      30.0
_cell_volume                     1294.32(17)
_computing_cell_refinement       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'TEXSAN (Molecular Structure Corp., 1989)'
_computing_publication_material  'TEXSAN (Molecular Structure Corp., 1989)'
_computing_structure_refinement  'TEXSAN (Molecular Structure Corp., 1989)'
_computing_structure_solution    'TEXSAN (Molecular Structure Corp., 1989)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.10644
_diffrn_orient_matrix_UB_12      0.00486
_diffrn_orient_matrix_UB_13      -0.01235
_diffrn_orient_matrix_UB_21      -0.06203
_diffrn_orient_matrix_UB_22      -0.02210
_diffrn_orient_matrix_UB_23      -0.07319
_diffrn_orient_matrix_UB_31      0.01823
_diffrn_orient_matrix_UB_32      0.09142
_diffrn_orient_matrix_UB_33      -0.00088
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0081
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4868
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0.70
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.0
_exptl_absorpt_correction_T_max  1.198
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            rose-red
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             652.00
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.44
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.38
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.029
_refine_ls_shift/esd_max         0.069
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I)+(0.02I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          4100
_reflns_number_total             4546
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ic9813720_1.cif
_cod_data_source_block           IC9813720
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1294.3(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C21 H31 Cl N6 O4 Pd S2 '
_cod_database_code               4322366