Oxidation of Complexes by (O2CPh)2 and (ER)2 (E = S, Se), Including Structures of Pd(CH2CH2CH2CH2)(SePh)2(bpy) (bpy = 2,2'-Bipyridine) and MMe2(SePh)2(L2) (M = Pd, Pt; L2= bpy, 1,10-Phenanthroline) and C...O and C...E Bond Formation at Palladium(IV)
Allan J. Canty; Hong Jin; Brian W. Skelton; Allan H. White; Inorganic Chemistry 37 (1998) 3975–3981; doi:10.1021/ic9715005

data_4322923
_publ_contact_author
;
     A.J.Canty
     University of Tasmania
     Chemistry Department
     P.O. Box 252C
     Hobart,7001
     Tasmania, Australia
;
_publ_contact_author_email       Allan.Canty@utas.edu.au
_publ_contact_author_fax         046_2262_858
_publ_contact_author_phone       046_2262_162
_publ_section_title
;
 Oxidation of Complexes by (O2CPh)2 and (ER)2 (E = S, Se), Including
 Structures of Pd(CH2CH2CH2CH2)(SePh)2(bpy) (bpy = 2,2'-Bipyridine) and
 MMe2(SePh)2(L2) (M = Pd, Pt; L2= bpy, 1,10-Phenanthroline) and C...O and
 C...E Bond Formation at Palladium(IV)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3975
_journal_page_last               3981
_journal_paper_doi               10.1021/ic9715005
_journal_volume                  37
_journal_year                    1998
_chemical_formula_analytical     'C24 H24 N2 Pd Se2'
_chemical_formula_structural     '[(C10H8N2)(CH3)2(C6H5Se)2Pd]'
_chemical_formula_sum            'C24 H24 N2 Pd Se2'
_chemical_formula_weight         604.8
_chemical_name_systematic
'[(2,2'-bipyridyl)dimethylbis(selenophenolato)palladium(IV)]'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   Fourier
_audit_creation_date             97-08-19
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.906(5)
_cell_length_b                   12.578(4)
_cell_length_c                   13.072(3)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.95
_cell_measurement_theta_min      20.93
_cell_volume                     2286.4(12)
_computing_cell_refinement       Cad4
_computing_data_collection       Cad4
_computing_data_reduction        xtal_DIFDAT_ABSORB_SORTRF_ADDREF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       2theta/theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         rotating_anode
_diffrn_radiation_type           Mo-K
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .069
_diffrn_reflns_av_sigmaI/netI    .048
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6407
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        75
_diffrn_standards_interval_time  3600secs
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    4.01
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   analyt
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.114
_refine_diff_density_min         -.971
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.417
_refine_ls_goodness_of_fit_obs   1.548
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .078
_refine_ls_R_factor_obs          .045
_refine_ls_shift/esd_max         .076
_refine_ls_shift/esd_mean        .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .065
_refine_ls_wR_factor_obs         .055
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         9.524
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_observed          1326
_reflns_number_total             2109
_reflns_observed_criterion       refl_observed_if_I_>_3.000_sigma(I_)
_cod_data_source_file            ic9715005_1.cif
_cod_data_source_block           acpdse
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

'_atom_sites_solution_hydrogens' value 'diff map' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        2286(1)
_cod_original_sg_symbol_Hall     -p_2ac_2n
_cod_database_code               4322923