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_7022624
_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         'C56 H46 N O P3 Pt, 2(C F3 O3 S), 0.5(H2 O)'
_chemical_formula_sum            'C58 H47 F6 N O7.5 P3 Pt S2'
_chemical_formula_weight         1344.09
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.1613(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.7622(4)
_cell_length_b                   12.1609(1)
_cell_length_c                   23.9955(2)
_cell_measurement_temperature    150(2)
_cell_volume                     10677.86(17)
_computing_cell_refinement       'DENZO 1.11.0'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'DENZO 1.11.0'
_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  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            75526
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    2.874
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5368
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         12260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+14.2472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                11007
_reflns_number_total             12260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt32395a.txt
_cod_data_source_block           trans1d
_cod_original_cell_volume        10677.85(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C58 H47 F6 N O7.50 P3 Pt S2'
_cod_database_code               7022624