Synthesis and X-ray Structural Characterization of Two Unbridged Diplatinum(III) Compounds: cis- and trans-Bis[bis(1-imino-1-methoxyethane)trichloroplatinum(III)]. Transient Species in the Oxidation of Platinum(II) to Platinum(IV)
Giuliano Bandoli; Paola A. Caputo; Francesco P. Intini; Maria F. Sivo; Giovanni Natile; Journal of the American Chemical Society 119 (1997) 10370–10376; doi:10.1021/ja964170g

data_4117044
_publ_section_title
;
 Synthesis and X-ray Structural Characterization of Two Unbridged
 Diplatinum(III) Compounds: cis- and
 trans-Bis[bis(1-imino-1-methoxyethane)trichloroplatinum(III)]. Transient
 Species in the Oxidation of Platinum(II) to Platinum(IV)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10370
_journal_page_last               10376
_journal_paper_doi               10.1021/ja964170g
_journal_volume                  119
_journal_year                    1997
_chemical_formula_structural     'C12 H28 Cl6 N4 O4 Pt2 . C6H6 '
_chemical_formula_sum            'C18 H34 Cl6 N4 O4 Pt2'
_chemical_formula_weight         973.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.98(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.372(7)
_cell_length_b                   12.838(8)
_cell_length_c                   18.645(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
_cell_volume                     2989(3)
_computing_cell_refinement       'R3 diffractometer software '
_computing_data_collection       'R3 diffractometer software '
_computing_data_reduction        'R3 diffractometer software '
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXTL/PC (CIFTAB in SHELXL-93) '
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens Nicolet R3m/V diffractometer '
_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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         20.04
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        12
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.918
_exptl_absorpt_correction_type   No
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_description       parallelepipeds
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.461
_refine_diff_density_min         -3.131
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
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_refine_ls_R_factor_obs          0.0536
_refine_ls_shift/esd_max         -0.025
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1600
_refine_ls_wR_factor_obs         0.1238
_reflns_number_observed          1454
_reflns_number_total             2761
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja964170g_1.cif
_cod_data_source_block           cis-3.C6H6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2988.6(21)
_cod_database_code               4117044