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_4322926
_publ_contact_author
;
     A.J.Canty
     University of Tasmania
     Chemistry Departmeny
     P.O. Box 252C
     Hobart, 7001
     Tasmania, Australia
;
_publ_contact_author_email       Allan.Canty@utas.edu.au
_publ_contact_author_fax         035_2262_858
_publ_contact_author_phone       035_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     'C26 H24 N2 Pt Se2'
_chemical_formula_sum            'C26 H24 N2 Pt Se2'
_chemical_formula_weight         717.49
_chemical_name_systematic
'[Dimethyl(1,10-phenanthroline)bis(selenato)platinum(IV)]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   Fourier
_audit_creation_date             97-09-17
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                66.13(4)
_cell_angle_beta                 86.01(4)
_cell_angle_gamma                81.46(4)
_cell_formula_units_Z            2
_cell_length_a                   11.759(6)
_cell_length_b                   11.094(6)
_cell_length_c                   9.976(6)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      17.87
_cell_volume                     1176.8(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  .016
_diffrn_reflns_av_sigmaI/netI    .029
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8770
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600sec
_diffrn_standards_number         10
_exptl_absorpt_coefficient_mu    9.07
_exptl_absorpt_correction_T_max  0.326
_exptl_absorpt_correction_T_min  0.025
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
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_refine_diff_density_min         -2.656
_refine_ls_abs_structure_details none
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_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.316
_refine_ls_goodness_of_fit_obs   1.374
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     281
_refine_ls_number_reflns         5291
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_refine_ls_R_factor_all          .055
_refine_ls_R_factor_obs          .039
_refine_ls_shift/esd_max         .058
_refine_ls_shift/esd_mean        .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .053
_refine_ls_wR_factor_obs         .049
_reflns_d_resolution_high        .711
_reflns_d_resolution_low         11.628
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              14
_reflns_limit_l_min              -13
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_reflns_observed_criterion       refl_observed_if_I_>_3.000_sigma(I)
_cod_data_source_file            ic9715005_4.cif
_cod_data_source_block           ptseph
_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        1177(1)
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               4322926