Dual Role of Acetate as a Nucleophile and as an Internal Base in Cycloplatination Reaction of sym-N,N',N"-Triarylguanidines
Palani Elumalai; Natesan Thirupathi; Munirathinam Nethaji; Inorganic Chemistry 52 (2013) 1883–1894; doi:10.1021/ic302058u

data_4333823
_publ_contact_author_email       tnat@chemistry.du.ac.in
_publ_contact_author_name        'Natesan Thirupathi.'
_publ_section_title
;
 Dual Role of Acetate as a Nucleophile and as an Internal Base in
 Cycloplatination Reaction of sym-N,N',N"-Triarylguanidines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1883
_journal_page_last               1894
_journal_paper_doi               10.1021/ic302058u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C24 H28 Cl N3 O4 Pt S'
_chemical_formula_sum            'C24 H28 Cl N3 O4 Pt S'
_chemical_formula_weight         685.09
_chemical_name_systematic
;
?
;
_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                75.839(4)
_cell_angle_beta                 82.686(5)
_cell_angle_gamma                84.765(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8240(8)
_cell_length_b                   10.6295(10)
_cell_length_c                   13.7122(13)
_cell_measurement_reflns_used    334
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.98
_cell_volume                     1234.5(2)
_computing_cell_refinement       'BRUKER SMART APEX CCD'
_computing_data_collection       'BRUKER SMART APEX CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    OLEX2
_computing_publication_material  'WINGX V1.80.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17879
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    5.912
_exptl_absorpt_correction_T_max  0.5372
_exptl_absorpt_correction_T_min  0.2883
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       CUBOIDAL
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.056
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.443
_refine_ls_extinction_coef       0.0191(8)
_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   1.401
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.401
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.1647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                4860
_reflns_number_total             5017
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic302058u_si_001_5.cif
_cod_data_source_block           8
_cod_database_code               4333823