Self-selected formation of a heteropolymetallic sandwich [Pd3Pt4(μ3-S)4(μ-dppy)4(dppy)4][PF6]3 from dinuclear addition across the [Pt2] and [Pd2] cores (dppy = 2-(diphenylphosphino)pyridine)
Li, Jingqiu; Hor, T. S. Andy; Dalton Transactions  (2008) 6619–6623; doi:10.1039/b812644e

data_7004781
_publ_section_title
;
 Self-selected formation of a heteropolymetallic sandwich
 [Pd3Pt4(\m3-S)4(\m-dppy)4(dppy)4][PF6]3 from dinuclear addition across
 the [Pt2] and [Pd2] cores (dppy = 2-(diphenylphosphino)pyridine)
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              6619
_journal_page_last               6623
_journal_paper_doi               10.1039/b812644e
_journal_year                    2008
_chemical_formula_sum            'C142.35 H125.7 Cl6.7 F18 N8 P11 Pd3 Pt4 S4'
_chemical_formula_weight         4100.02
_chemical_name_systematic
;
?
;
_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                 93.622(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9411(10)
_cell_length_b                   36.318(2)
_cell_length_c                   20.8300(11)
_cell_measurement_reflns_used    5459
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      19.31
_cell_measurement_theta_min      2.23
_cell_volume                     15055.4(14)
_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      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0987
_diffrn_reflns_av_sigmaI/netI    0.1067
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            87028
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    4.418
_exptl_absorpt_correction_T_max  0.6663
_exptl_absorpt_correction_T_min  0.2845
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             7970
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.618
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1819
_refine_ls_number_reflns         26527
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+119.5901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                18150
_reflns_number_total             26527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812644e.txt
_cod_data_source_block           7374
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        15055.2(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum
'C142.35 H125.70 Cl6.70 F18 N8 P11 Pd3 Pt4 S4'
_cod_database_code               7004781