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_7022625
_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         'C52 H46 Fe N P3 Pt, 2(C F3 O3 S), C H2 Cl2'
_chemical_formula_sum            'C55 H48 Cl2 F6 Fe N O6 P3 Pt S2'
_chemical_formula_weight         1411.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.495(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5447(16)
_cell_length_b                   19.4820(15)
_cell_length_c                   27.918(4)
_cell_measurement_temperature    150(2)
_cell_volume                     5372.2(13)
_computing_cell_refinement       DIRAX
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        EvalCCD
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17017
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    3.211
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         17017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+17.5872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                14107
_reflns_number_total             17017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt32395a.txt
_cod_data_source_block           Pt2a-Me
_cod_original_cell_volume        5372.2(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7022625