Synthesis and Structural Studies of Platinum Complexes Containing Monodentate, Bridging, and Chelating Formamidine Ligands
F. Albert Cotton; John H. Matonic; Carlos A. Murillo; Inorganic Chemistry 35 (1996) 498–503; doi:10.1021/ic950741e

data_4323778
_publ_section_title
;
 Synthesis and Structural Studies of Platinum Complexes Containing
 Monodentate, Bridging, and Chelating Formamidine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              498
_journal_page_last               503
_journal_paper_doi               10.1021/ic950741e
_journal_volume                  35
_journal_year                    1996
_chemical_formula_moiety         'C60 H60 N8 Pt2 P F6'
_chemical_formula_structural     'Pt2 (C60 H60 N8)4 (P F6)'
_chemical_formula_sum            'C60 H60 F6 N8 P Pt2'
_chemical_formula_weight         1428.31
_chemical_name_systematic
;
 tetrakis-(di-(tolyl)-formaminidinatodiplatinate(II-III) hexafluorophosphate
;
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_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            2
_cell_length_a                   14.392(1)
_cell_length_b                   14.392(1)
_cell_length_c                   14.436(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     2990.1(4)
_computing_cell_refinement       'CAD-4 software version III'
_computing_data_collection       'CAD-4 software version III'
_computing_data_reduction        'Structure Determination Package'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4-S
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1176
_diffrn_reflns_theta_max         22.34
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  7200s
_diffrn_standards_number         24
_exptl_absorpt_coefficient_mu    4.763
_exptl_absorpt_correction_T_max  0.9993
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       rod
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.135
_refine_ls_goodness_of_fit_obs   1.137
_refine_ls_hydrogen_treatment    'calculated, ride on cabon atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_restrained_S_obs      1.137
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_obs          0.0191
_refine_ls_shift/esd_max         0.023
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0519
_refine_ls_wR_factor_obs         0.0491
_reflns_number_observed          574
_reflns_number_total             634
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic950741e_5.cif
_cod_data_source_block           C60H60F6N8PPt2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0298P)^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^)+(0.0298P)^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        2989.9(4)
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               4323778