Photochemical and Chemical Oxidation of α-Dimine-Dithiolene Metal Complexes: Insight into the Role of the Metal Atom
T. Matthew Cocker; Robert E. Bachman; Inorganic Chemistry 40 (2001) 1550–1556; doi:10.1021/ic000884n

data_4319451
_publ_section_title
;
 Photochemical and Chemical Oxidation of \a-Dimine-Dithiolene Metal
 Complexes: Insight into the Role of the Metal Atom
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1550
_journal_page_last               1556
_journal_paper_doi               10.1021/ic000884n
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C16 H12 N2 O2.7 Pd S2'
_chemical_formula_weight         446.00
_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                 101.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.026(3)
_cell_length_b                   14.600(6)
_cell_length_c                   13.371(3)
_cell_measurement_reflns_used    6365
_cell_measurement_temperature    193(2)
_cell_volume                     1533.7(9)
_computing_cell_refinement       'Bruker-AXS SMART'
_computing_data_collection       'Bruker-AXS SMART'
_computing_data_reduction        'Bruker-AXS SHELXTL'
_computing_molecular_graphics    'X-SEED (Barbour, 1999)'
_computing_publication_material  'Bruker-AXS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16809
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.748529
_exptl_absorpt_correction_T_min  0.894413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0018(3)
_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   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3729
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0231P)^2^+3.9935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                2552
_reflns_number_total             3729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000884n_3.cif
_cod_data_source_block           '[Pd(bpy)(bdtO2)]_4'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

'_symmetry_cell_setting' value 'Monoclinic'
changed to 'monoclinic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1533.8(9)
_cod_original_formula_sum        'C16 H12 N2 O2.70 Pd S2'
_cod_database_code               4319451