Dynamic NMR Study of Ethene Exchange in Cationic CNN-Type Platinum(II) Complexes#
M. Rosaria Plutino; Lucia Fenech; Sergio Stoccoro; Silvia Rizzato; Carlo Castellano; Alberto Albinati; Inorganic Chemistry 49 (2010) 407–418; doi:10.1021/ic901078u

data_4314506
_publ_contact_author_address
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 Dipartimento di Chimica Inorganica, Chimica Analitica e Chimica Fisica,
 Universita' di Messina,
 Salita Sperone 31, 98166 Vill. S. Agata,
 Messina
 Italy
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_publ_contact_author_email       rosaria.plutino@ismn.cnr.it
_publ_contact_author_name        'M.R. Plutino'
_publ_section_title
;
 Dynamic NMR Study of Ethene Exchange in Cationic CNN-Type Platinum(II)
 Complexes#
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              407
_journal_page_last               418
_journal_paper_doi               10.1021/ic901078u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C51 H35 B F24 N2 Pt'
_chemical_formula_weight         1337.71
_chemical_name_common            '[Pt(2,2'-dipyridyl)(C2H4)](TFPB)'
_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
_cell_angle_alpha                94.136(2)
_cell_angle_beta                 94.205(2)
_cell_angle_gamma                100.035(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5017(8)
_cell_length_b                   14.0249(10)
_cell_length_c                   15.2514(10)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      2.41
_cell_volume                     2616.3(3)
_computing_cell_refinement       'SAINTPLUS  (Bruker AXS, 1999)'
_computing_data_collection       'SMART      (Bruker AXS, 2001)'
_computing_data_reduction        'SAINTPLUS  (Bruker AXS, 1999)'
_computing_molecular_graphics
'ORTEP for Windows v1.074 (L.J. Farrugia 1997)'
_computing_publication_material
'WinGX v1.64.05(L.J. Farrugia,J. Appl. Cryst.,1999,32, 837)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27610
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    2.805
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8297
_exptl_absorpt_correction_type   'empirical, multi scan'
_exptl_absorpt_process_details   'Sadabs 2.01 (Bruker AXS, 1999)'
_exptl_crystal_colour            'ligth yellow'
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         12003
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1414P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2115
_reflns_number_gt                6025
_reflns_number_total             12003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901078u_si_002_2.cif
_cod_data_source_block           Rom15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4314506
_compound_number                 5