Kinetic and Mechanistic Aspects of Sulfur Recovery from Pd~2~I~2~(μ-S)(μ-dpm)~2~ Using I2 and Structures of Pd(II) Complexes with the Chelated Monosulfide of dpm
Terrance Y. H. Wong; Steven J. Rettig; Brian R. James; Inorganic Chemistry 38 (1999) 2143–2149; doi:10.1021/ic981039w

data_4321951
_publ_contact_author_address
;
University of British Columbia
Department of Chemistry
2036 Main Mall
Vancouver, BC Canada
V6T 1Z1
;
_publ_contact_author_email       xtal@xray5.chem.ubc.ca
_publ_contact_author_fax         604-822-2847
_publ_contact_author_name        'Steve Rettig (for crystallography)'
_publ_contact_author_phone       604-822-4865
_publ_section_title
;
 Kinetic and Mechanistic Aspects of Sulfur Recovery from
 Pd~2~I~2~(\m-S)(\m-dpm)~2~ Using I2 and Structures of Pd(II) Complexes
 with the Chelated Monosulfide of dpm
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2143
_journal_page_last               2149
_journal_paper_doi               10.1021/ic981039w
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C52 H48 Cl6 P4 Pd S2'
_chemical_formula_weight         1180.08
_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'
_audit_creation_date             1998-09-14
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
Passed IUCR construction tests: 1998-09-14
;
_cell_angle_alpha                97.898(6)
_cell_angle_beta                 96.011(7)
_cell_angle_gamma                80.174(8)
_cell_formula_units_Z            1
_cell_length_a                   11.6116(11)
_cell_length_b                   11.8126(10)
_cell_length_c                   10.3623(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      13.9
_cell_volume                     1382.4(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      294.2
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_diffrn_measurement_method       \w-2\q
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_diffrn_orient_matrix_UB_22      -0.02212
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_diffrn_orient_matrix_UB_32      -0.07897
_diffrn_orient_matrix_UB_33      0.00813
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02771
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8441
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        -6.51
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             600.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.61
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.770
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_refine_ls_number_parameters     295
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_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
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_reflns_number_gt                4663
_reflns_number_total             8069
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic981039w_2.cif
_cod_data_source_block           '[Pd(dpm(S))2]Cl2.2CH2Cl2'
_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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C52 H48 Cl6 P4 Pd S2 '
_cod_database_code               4321951