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_4323776
_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_analytical     none
_chemical_formula_moiety         'C60 H60 N8 Pt2 C4 H8 O'
_chemical_formula_structural
'(C13 H11 N2) Pt (C13 H11 N2)2 Pt (C13 H11 N2)'
_chemical_formula_sum            'C64 H60 N8 O Pt2'
_chemical_formula_weight         1347.38
_chemical_name_systematic
;
 tetrakis-(diphenylformamidinate)diplatinate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_beta                 98.17(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.883(3)
_cell_length_b                   14.517(3)
_cell_length_c                   22.581(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12.5
_cell_volume                     5802.7(17)
_computing_cell_refinement       'CAD4 software version III'
_computing_data_collection       'CAD4 software version III'
_computing_data_reduction        'SHELXL-93 (Sheldrick, 1993)'
_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
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10153
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        -20.1
_diffrn_standards_interval_time  7200s
_diffrn_standards_number         198
_exptl_absorpt_coefficient_mu    4.864
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.8955
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.101
_refine_ls_goodness_of_fit_obs   1.016
_refine_ls_hydrogen_treatment    'calculated, ride on carbon atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_restrained_S_obs      1.016
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_obs          0.0304
_refine_ls_shift/esd_max         -0.882
_refine_ls_shift/esd_mean        0.167
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+11.4562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0867
_refine_ls_wR_factor_obs         0.0646
_reflns_number_observed          6637
_reflns_number_total             9825
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic950741e_3.cif
_cod_data_source_block           C64H60N8OPt2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+11.4562P] 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^)+(0.0323P)^2^+11.4562P] 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        5803(2)
_cod_original_sg_symbol_H-M      'P 1 21/c 1'
_cod_database_code               4323776