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_4323774
_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     'C47.09 H3.19 N8.22'
_chemical_formula_moiety         'C26 H24 Cl2 Pt'
_chemical_formula_structural     'Pt Cl2 (C13 H12 N2)2'
_chemical_formula_sum            'C26 H24 Cl2 N4 Pt'
_chemical_formula_weight         658.48
_chemical_name_systematic
;
 trans-dichloro-bis-diphenylformamidine-platinate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 96.10(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.427(7)
_cell_length_b                   16.677(6)
_cell_length_c                   12.980(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     5042(3)
_computing_cell_refinement       'P3 software'
_computing_data_collection       'P3 software'
_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       'Syntex P3'
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4511
_diffrn_reflns_theta_max         22.60
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        -4.6
_diffrn_standards_interval_count 97
_diffrn_standards_number         153
_exptl_absorpt_coefficient_mu    5.798
_exptl_absorpt_correction_T_max  0.9981
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_hydrogen_treatment    'calculated, ride on carbon atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_obs          0.0327
_refine_ls_shift/esd_max         -0.228
_refine_ls_shift/esd_mean        0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+12.6331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0773
_refine_ls_wR_factor_obs         0.0737
_reflns_number_observed          4435
_reflns_number_total             4511
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic950741e_1.cif
_cod_data_source_block           C26H24Cl2N4Pt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+12.6331P] 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^)+(0.0241P)^2^+12.6331P] 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        5042.5(28)
_cod_database_code               4323774