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_7027552
_publ_section_title
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 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            'C116 H124 Cd2 Cl4 O6 P8 Pt4 S4'
_chemical_formula_weight         3137.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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-97
_cell_angle_alpha                73.093(2)
_cell_angle_beta                 86.300(2)
_cell_angle_gamma                75.436(2)
_cell_formula_units_Z            2
_cell_length_a                   16.7851(8)
_cell_length_b                   16.9057(8)
_cell_length_c                   22.1911(10)
_cell_measurement_reflns_used    16212
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.28
_cell_volume                     5831.0(5)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  '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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.1319
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42563
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.463
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.498
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         26388
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                15645
_reflns_number_total             26388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            903899jsup1.cif
_cod_data_source_block           pg129
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.0000P] 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^)+(0.0390P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027552