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_4323775
_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         'C52 H44 N8 Pt2'
_chemical_formula_structural     '(C13 H11 N2) Pt (C13 H11 N2)2 Pt (C13 H11 N2)'
_chemical_formula_sum            'C52 H44 N8 Pt2'
_chemical_formula_weight         1171.13
_chemical_name_systematic
;
 tetrakis-(diphenylformamidinate)-diplatinate(II)
;
_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
_cell_angle_alpha                90.75(2)
_cell_angle_beta                 91.02(2)
_cell_angle_gamma                110.20(2)
_cell_formula_units_Z            2
_cell_length_a                   12.296(3)
_cell_length_b                   12.310(4)
_cell_length_c                   15.374(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12.5
_cell_volume                     2183.1(11)
_computing_cell_refinement       'CAD4 Software Version III'
_computing_data_collection       'CAD4 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
_diffrn_measurement_method       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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5343
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  7200
_diffrn_standards_number         180
_exptl_absorpt_coefficient_mu    6.448
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.7108
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       rod
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.875
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.380
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    'calculated, ride on carbon atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         5343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_obs          0.0214
_refine_ls_shift/esd_max         0.500
_refine_ls_shift/esd_mean        0.092
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+2.1674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0537
_refine_ls_wR_factor_obs         0.0527
_reflns_number_observed          4986
_reflns_number_total             5343
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic950741e_2.cif
_cod_data_source_block           C52H44N8Pt2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+2.1674P] 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^)+(0.0276P)^2^+2.1674P] 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        2183(1)
_cod_database_code               4323775