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_4322924
_publ_contact_author
;
     A.J.Canty
     University of Tasmania
     Chemstry 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 Pt Se2'
_chemical_formula_structural     '[(C10H8N2)(CH3)2(C6H5Se)2Pt]'
_chemical_formula_sum            'C24 H24 N2 Pt Se2'
_chemical_formula_weight         693.48
_chemical_name_systematic
'[(2,2'-bipyridyl)dimethylbis(sleno phenalato)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'
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_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   Fourier
_audit_creation_date             97-09-17
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_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.920(5)
_cell_length_b                   12.575(4)
_cell_length_c                   13.038(6)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.01
_cell_measurement_theta_min      20.95
_cell_volume                     2282.2(15)
_computing_cell_refinement       cad4
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_computing_molecular_graphics    xtal
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_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .065
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_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            .206470+05
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600sec
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_exptl_absorpt_coefficient_mu    9.35
_exptl_absorpt_correction_T_max  0.176
_exptl_absorpt_correction_T_min  0.053
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.674
_refine_diff_density_min         -1.875
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       715(186)
_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.405
_refine_ls_goodness_of_fit_obs   1.576
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_constraints    0
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .082
_refine_ls_R_factor_obs          .042
_refine_ls_shift/esd_max         .099
_refine_ls_shift/esd_mean        .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .063
_refine_ls_wR_factor_obs         .052
_reflns_d_resolution_high        .662
_reflns_d_resolution_low         9.498
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_observed          2378
_reflns_number_total             4282
_reflns_observed_criterion       refl_observed_if_I_>_3.000_sigma(I)
_cod_data_source_file            ic9715005_2.cif
_cod_data_source_block           acptse
_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'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        2282(1)
_cod_original_sg_symbol_Hall     -p_2ac_2n
_cod_database_code               4322924