Fluxional Behavior of Platinum(0) Complexes: Intra vs Intermolecular Reaction Pathways
Olena V. Zenkina; Leonid Konstantinovski; Dalia Freeman; Linda J. W. Shimon; Milko E. van der Boom; Inorganic Chemistry 47 (2008) 3815–3822; doi:10.1021/ic702433s

data_4304846
_publ_section_title
;
Fluxional Behavior of Platinum(0) Complexes: Intra vs Intermolecular
Reaction Pathways
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3815
_journal_page_last               3822
_journal_paper_doi               10.1021/ic702433s
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C22 H36 N P2 Pt'
_chemical_formula_weight         571.55
_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                76.63(3)
_cell_angle_beta                 79.76(3)
_cell_angle_gamma                79.10(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1500(18)
_cell_length_b                   10.656(2)
_cell_length_c                   13.211(3)
_cell_measurement_reflns_used    5325
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     1218.4(5)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package (Bruker Nonius)'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5528
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    5.895
_exptl_absorpt_correction_T_max  0.3852
_exptl_absorpt_correction_T_min  0.3852
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.881
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.1282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                4561
_reflns_number_total             5528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702433s-file003.cif
_cod_data_source_block           v29a
_cod_original_cell_volume        1218.4(4)
_cod_database_code               4304846