Formation of [PtPd2(μ3-X)2(P–P)(dppmX)2]2+ (X = S, Se; P–P = dppe, 2 × PPh3) aggregates through activation of the chalcogen-rich [PtX4] ring by a PdI–PdI bond
Li, Jingqiu; Hor, T. S. Andy; Dalton Transactions  (2008) 5708–5711; doi:10.1039/b811493e

data_7004741
_publ_section_title
;
 Formation of [PtPd2(\m3-X)2(P--P)(dppmX)2]2+ (X = S, Se; P--P = dppe,
 2 \\times PPh3) aggregates through activation of the chalcogen-rich
 [PtX4] ring by a PdI--PdI bond
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              5708
_journal_page_last               5711
_journal_paper_doi               10.1039/b811493e
_journal_year                    2008
_chemical_formula_sum            'C77 H70 Cl2 F12 P8 Pd2 Pt Se4'
_chemical_formula_weight         2265.72
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.4140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7013(5)
_cell_length_b                   18.9147(7)
_cell_length_c                   32.4560(11)
_cell_measurement_reflns_used    5620
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      21.98
_cell_measurement_theta_min      2.20
_cell_volume                     8272.6(5)
_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  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            58501
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    4.165
_exptl_absorpt_correction_T_max  0.8511
_exptl_absorpt_correction_T_min  0.2866
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.050
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         18994
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0763P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                11651
_reflns_number_total             18994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811493e.txt
_cod_data_source_block           6313
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004741