Preparation and structures of the mixed-metal clusters Pt2M2Se2Cl2(PPh3)4 (M = Cu, Ag) and Pd2Au2Se2(SeH)2(PPh3)4. An entry to ternary clusters
Harvey, Pierre D.; Eichhöfer, Andreas; Fenske, Dieter; Journal of the Chemical Society, Dalton Transactions  (1998) 3901–; doi:10.1039/a807414c

data_7702352
_publ_section_title
;
 Preparation and structures of the mixed-metal clusters Pt2M2Se2Cl2(PPh3)4
 (M&#x2005;=&#x2005;Cu, Ag) and Pd2Au2Se2(SeH)2(PPh3)4. An entry to
 ternary clusters
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3901
_journal_paper_doi               10.1039/a807414c
_journal_year                    1998
_chemical_formula_structural     '[PdAuSe(SeH)(PPh3)2]2*2C4H8O'
_chemical_formula_sum            'C80 H60 Au2 O2 P4 Pd2 Se4'
_chemical_formula_weight         2099.73
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                70.27(3)
_cell_angle_beta                 76.32(3)
_cell_angle_gamma                82.27(3)
_cell_formula_units_Z            1
_cell_length_a                   11.004(2)
_cell_length_b                   12.939(3)
_cell_length_c                   14.452(3)
_cell_measurement_temperature    200(2)
_cell_volume                     1878.6(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5160
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    6.432
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_F_000             1002
_refine_diff_density_max         1.751
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         3435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_obs          0.0747
_refine_ls_shift/esd_max         -0.156
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1407P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2087
_refine_ls_wR_factor_obs         0.1826
_reflns_number_observed          2657
_reflns_number_total             3693
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807414c.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[s^2^(Fo^2^)+( 0.1407P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to 'w=1/[s^2^(Fo^2^)+(
0.1407P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1878.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702352