Binuclear Platinum(II) Triazolopyrimidine Bridged Complexes. Preparation, Crystal Structure, NMR Spectroscopy, and ab Initio MO Investigation on the Bonding Nature of the Pt(II)···Pt(II) Interaction in the Model Compound {Pt2[NHCHN(C(CH2)(CH3))]4}}
Navarro, Jorge A. R.; Romero, M. Angustias; Salas, Juan M.; Quirós, Miguel; El Bahraoui, Jaouad; Molina, José; Inorganic Chemistry 35 (1996) 7829–7835; doi:10.1021/ic960496e

data_4323998
_publ_section_title
;
 Binuclear Platinum(II) Triazolopyrimidine Bridged Complexes. Preparation,
 Crystal Structure, NMR Spectroscopy, and ab Initio MO Investigation on
 the Bonding Nature of the Pt(II)&#x00B7;&#x00B7;&#x00B7;Pt(II) Interaction
 in the Model Compound {Pt2[NHCHN(C(CH2)(CH3))]4}}
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_journal_coden_ASTM              INOCAJ
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7829
_journal_page_last               7835
_journal_paper_doi               10.1021/ic960496e
_journal_volume                  35
_journal_year                    1996
_chemical_formula_structural     Pt2(C6H5N4O)4.2(C2H6SO)
_chemical_formula_sum            'C28 H32 N16 O6 Pt2 S2'
_chemical_formula_weight         1143.0
_chemical_name_systematic
;
tetrakis(mu-4,7-H-5methyl-7-oxo-s-
triazolo(1,5a)pyrimidinato)diplatinum(II) bis(dimethylsulphoxide) solvate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.207(3)
_cell_length_b                   15.187(3)
_cell_length_c                   17.165(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     3703.5(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe Siemens AED-2'
_diffrn_measurement_method       '2 theta- omega'
_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  0.0888
_diffrn_reflns_av_sigmaI/netI    0.1931
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3980
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_interval_count 90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.724
_exptl_absorpt_correction_T_max  0.168
_exptl_absorpt_correction_T_min  0.128
_exptl_absorpt_correction_type   phi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_meas      2.06
_exptl_crystal_density_method    flotation
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.402
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.405
_refine_ls_R_factor_all          0.2496
_refine_ls_R_factor_obs          0.0933
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.0000P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1536
_refine_ls_wR_factor_obs         0.1152
_reflns_number_observed          1363
_reflns_number_total             3660
_reflns_observed_criterion       >2sigma(I)
_cod_duplicate_entry             1101137
_cod_data_source_file            ic960496e.cif
_cod_data_source_block           C28H32N16O6Pt2S2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.0000P] where P=3D(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=3D1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.0000P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323998