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_7702351
_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     '[Pt2Ag2Se2Cl2(PPh3)4]*C6H6*2H2O'
_chemical_formula_sum            'C72 H60 Ag2 Cl2 O2 P4 Pt2 Se2'
_chemical_formula_weight         1987.88
_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                64.73(3)
_cell_angle_beta                 80.95(3)
_cell_angle_gamma                70.48(3)
_cell_formula_units_Z            1
_cell_length_a                   11.386(2)
_cell_length_b                   13.490(3)
_cell_length_c                   14.169(3)
_cell_measurement_temperature    200(2)
_cell_volume                     1854.7(9)
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6759
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    5.464
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             956
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.967
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.117
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_obs          0.0651
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1246P)^2^+9.5278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1990
_refine_ls_wR_factor_obs         0.1850
_reflns_number_observed          4434
_reflns_number_total             5205
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807414c.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[s^2^(Fo^2^)+( 0.1246P)^2^+9.5278P] 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^)+(
0.1246P)^2^+9.5278P] 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        1854.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702351