Extending knowledge on the nucleophilicity of the {Pt2S2} core: Ph2PCH2CH2PPh2 as an alternative terminal ligand in [L2Pt(μ-S)2PtL2] metalloligands †
Capdevila, Mercè; Carrasco, Yolanda; Clegg, William; Coxall, Robert A.; González-Duarte, Pilar; Lledós, Agustí; Antonio Ramírez, José; Ramírez, Antonio; Journal of the Chemical Society, Dalton Transactions  (1999) 3103–; doi:10.1039/a903899j

data_7027548
_publ_section_title
;
 Extending knowledge on the nucleophilicity of the {Pt2S2} core:
 Ph2PCH2CH2PPh2 as an alternative terminal ligand in [L2Pt(\m-S)2PtL2]
 metalloligands&#x200A;&#x2020;
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_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3103
_journal_paper_doi               10.1039/a903899j
_journal_year                    1999
_chemical_formula_sum            'C84 H78 Cl20 P6 Pt3 S2'
_chemical_formula_weight         2631.67
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   18.0036(10)
_cell_length_b                   18.0036(10)
_cell_length_c                   105.495(6)
_cell_measurement_reflns_used    34595
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.26
_cell_volume                     29613(3)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       134
_diffrn_reflns_limit_l_min       -119
_diffrn_reflns_number            48922
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.964
_exptl_absorpt_correction_T_max  0.83263
_exptl_absorpt_correction_T_min  0.38071
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       block
_exptl_crystal_F_000             15336
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.130
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5749
_refine_ls_number_restraints     237
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_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_obs          0.0325
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+488.6854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0915
_refine_ls_wR_factor_obs         0.0787
_reflns_number_observed          5086
_reflns_number_total             5821
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903899jsup1.cif
_cod_data_source_block           pg99
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+488.6854P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+488.6854P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        29612.8(29)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7027548