Synthesis, Dynamic Behavior, and Reactivity of New Unsaturated Heterotrinuclear 46 Valence Electron Complexes Polynuclear Homo- or Heterometallic Palladium(II)-Platinum(II) Pentafluorophenyl Complexes Containing Bridging Diphenylphosphido Ligands. 27. For part 26, see ref 1.
Juan Forniés; Consuelo Fortuño; Susana Ibáñez; Antonio Martín; Pilar Romero; Piero Mastrorilli; Vito Gallo; Inorganic Chemistry 50 (2011) 285–298; doi:10.1021/ic101934t

data_4324135
_publ_section_title
;
 Synthesis, Dynamic Behavior, and Reactivity of New Unsaturated
 Heterotrinuclear 46 Valence Electron Complexes Polynuclear Homo- or
 Heterometallic Palladium(II)-Platinum(II) Pentafluorophenyl Complexes
 Containing Bridging Diphenylphosphido Ligands. 27. For part 26, see ref
 1.
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              285
_journal_page_last               298
_journal_paper_doi               10.1021/ic101934t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C91 H57 Cl2 F20 P5 Pd Pt2'
_chemical_formula_weight         2252.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6057(6)
_cell_length_b                   20.2225(10)
_cell_length_c                   16.4417(8)
_cell_measurement_reflns_used    5166
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.04
_cell_measurement_theta_min      3.12
_cell_volume                     4191.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'bruker smart'
_diffrn_measurement_method       'w 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  0.1283
_diffrn_reflns_av_sigmaI/netI    0.1398
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23163
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    3.793
_exptl_absorpt_correction_T_max  0.6384
_exptl_absorpt_correction_T_min  0.5485
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.646
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         14214
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                11689
_reflns_number_total             14214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101934t_si_001_1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4324135