Ion Pair Charge-Transfer Complexes between Anionic and Cationic Metal-Dithiolenes [M(II) = Pd, Pt]
Francesco Bigoli; Paola Deplano; Maria Laura Mercuri; Maria Angela Pellinghelli; Luca Pilia; Gloria Pintus; Angela Serpe; Emanuele F. Trogu; Inorganic Chemistry 41 (2002) 5241–5248; doi:10.1021/ic025788w

data_4318643
_publ_section_title
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 Ion Pair Charge-Transfer Complexes between Anionic and Cationic
 Metal-Dithiolenes [M(II) = Pd, Pt]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5241
_journal_page_last               5248
_journal_paper_doi               10.1021/ic025788w
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C20 H20 N8 Pt2 S8'
_chemical_formula_weight         1019.10
_chemical_name_systematic
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 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.63(2)
_cell_angle_beta                 104.04(2)
_cell_angle_gamma                96.90(2)
_cell_formula_units_Z            1
_cell_length_a                   6.784(7)
_cell_length_b                   8.460(6)
_cell_length_c                   13.510(5)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      18
_cell_volume                     728.2(10)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemems AED local upgrade'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens AED diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.541838
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2755
_diffrn_reflns_theta_full        69.97
_diffrn_reflns_theta_max         69.97
_diffrn_reflns_theta_min         5.40
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    23.313
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5981
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.978
_refine_diff_density_min         -3.839
_refine_diff_density_rms         0.383
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.816
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1681P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2187
_reflns_number_gt                1816
_reflns_number_total             2755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025788w_s1.cif
_cod_data_source_block           '[Pt(Me2pipdt)2][Pt(mnt)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1681P)^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^)+(0.1681P)^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 
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_cod_database_code               4318643