Coulombic inter-ligand repulsion effects on the Pt(ii) coordination chemistry of oligocationic, ammonium-functionalized triarylphosphines
Snelders, Dennis J. M.; Siegler, Maxime A.; von Chrzanowski, Lars S.; Spek, Anthony L.; van Koten, Gerard; Gebbink, Robertus J. M. Klein; Dalton Transactions 40 (2011) 2588–; doi:10.1039/c0dt01105c

data_7014733
_publ_section_title
;
 Coulombic inter-ligand repulsion effects on the Pt(ii) coordination
 chemistry of oligocationic, ammonium-functionalized triarylphosphines
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2588
_journal_paper_doi               10.1039/c0dt01105c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C84 H150 I2 N12 P2 Pt, 12(I)'
_chemical_formula_sum            'C84 H150 I14 N12 P2 Pt'
_chemical_formula_weight         3361.79
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.202(1)
_cell_angle_beta                 103.197(1)
_cell_angle_gamma                113.487(1)
_cell_formula_units_Z            1
_cell_length_a                   14.5266(2)
_cell_length_b                   16.8586(1)
_cell_length_c                   17.1335(2)
_cell_measurement_reflns_used    31244
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.56
_cell_volume                     3550.37(8)
_computing_cell_refinement       'PEAKREF (Schreurs, 2005)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52744
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.088
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         2.765
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         16172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+6.2885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                13846
_reflns_number_total             16172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C0DT01105C.TXT
_cod_data_source_block           trans-10a
_cod_database_code               7014733