Heterolytic activation of dihydrogen by platinum and palladium complexes.
Leñero, Karina Q Almeida; Guari, Yannick; Kamer, Paul C. J.; van Leeuwen, Piet W. N. M.; Donnadieu, Bruno; Sabo-Etienne, Sylviane; Chaudret, Bruno; Lutz, Martin; Spek, Anthony L.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6495–6512; doi:10.1039/c3dt32395a

data_7022622
_publ_section_title
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 Heterolytic activation of dihydrogen by platinum and palladium complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6495
_journal_page_last               6512
_journal_paper_doi               10.1039/c3dt32395a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C53 H42 N O P3 Pt, 2(C F3 O3 S), 3(C H2 Cl2)'
_chemical_formula_sum            'C58 H48 Cl6 F6 N O7 P3 Pt S2'
_chemical_formula_weight         1549.79
_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   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.419(18)
_cell_angle_beta                 72.72(2)
_cell_angle_gamma                63.30(2)
_cell_formula_units_Z            2
_cell_length_a                   12.871(4)
_cell_length_b                   13.050(4)
_cell_length_c                   21.487(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      13.991
_cell_measurement_theta_min      8.077
_cell_volume                     3072.7(18)
_computing_cell_refinement       SET4
_computing_data_collection       'modified CAD4 software'
_computing_data_reduction        HELENA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-97 (Beurskens et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4T'
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11369
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.133
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constraint
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         10842
_refine_ls_number_restraints     248
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+26.3370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                8118
_reflns_number_total             10842
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt32395a.txt
_cod_data_source_block           Pt1b
_cod_original_cell_volume        3072.7(17)
_cod_database_code               7022622