The role of the atomic charges on the ligands and platinum(ii) in affecting the cis and trans influences in [PtXL(PPh(3))(2)](+) complexes (X = NO(3), Cl, Br, I; L = 4-substituted pyridines, amines, PPh(3)). A (31)P NMR and DFT investigation.
Rigamonti, Luca; Rusconi, Michele; Forni, Alessandra; Pasini, Alessandro; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10162–10173; doi:10.1039/c1dt10963d

data_7016903
_publ_section_title
;
 The role of the atomic charges on the ligands and platinum(ii) in
 affecting the cis and trans influences in [PtXL(PPh(3))(2)](+)
 complexes (X = NO(3), Cl, Br, I; L = 4-substituted pyridines, amines,
 PPh(3)). A (31)P NMR and DFT investigation.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10162
_journal_page_last               10173
_journal_paper_doi               10.1039/c1dt10963d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C45 H43 Cl N P2 Pt, B F4'
_chemical_formula_sum            'C45 H43 B Cl F4 N P2 Pt'
_chemical_formula_weight         977.09
_chemical_name_common
;
cis-chlorido(4-tert-butyl)pyridinebis
(triphenylphosphane)platinum(ii) tetrafluoborate
;
_chemical_name_systematic
;
cis-chlorido(4-tert-butyl)pyridinebis
(triphenylphosphane)platinum(II) tetrafluoborate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1703(11)
_cell_length_b                   10.9178(7)
_cell_length_c                   21.1239(13)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.485
_cell_measurement_theta_min      2.177
_cell_volume                     4189.8(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP III ( Burnett&Johnson, 1996)'
_computing_publication_material  'SHELXL-97,PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33401
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    3.540
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker, 1997
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic prism'
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         9491
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                8849
_reflns_number_total             9491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10963d.txt
_cod_data_source_block           (I)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7016903