Phosphanido-Bridged Triangular Platinum Clusters as Versatile Platforms: A Personal Account
Bender, Robert; Welter, Richard; Braunstein, Pierre; Inorganica Chimica Acta 424 (2015) 20–28; doi:

data_1518795
_publ_section_title
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 Phosphanido-Bridged Triangular Platinum Clusters as Versatile Platforms:
 A Personal Account
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_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              20
_journal_page_last               28
_journal_volume                  424
_journal_year                    2015
_chemical_formula_moiety         'C66 H55 Cl I3 P4 Pd Pt2, 5/2(C6 H5 Cl)'
_chemical_formula_sum            'C81 H67.5 Cl2.5 I3 P4 Pd Pt2'
_chemical_formula_weight         2130.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.253(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.900(5)
_cell_length_b                   27.991(5)
_cell_length_c                   20.413(5)
_cell_measurement_reflns_used    22537
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      1.45
_cell_volume                     7731(4)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1289
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22537
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    5.250
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4068
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.762
_refine_diff_density_min         -2.899
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         22536
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                14305
_reflns_number_total             22536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2015-424-20-28-1.cif
_cod_data_source_block           robi120202
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-10
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_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C81 H67.50 Cl1.50 Cl I3 P4 Pd Pt2'
_cod_database_code               1518795