Synthesis and biological activity of platinum(II) and palladium(II) thiosalicylate complexes with mixed ancillary donor ligands
Henderson, William; McCaffrey, Louise J.; Nicholson, Brian K.; Journal of the Chemical Society, Dalton Transactions  (2000) 2753–; doi:10.1039/b003619f

data_7009795
_publ_section_title
;
 Synthesis and biological activity of platinum(II) and palladium(II)
 thiosalicylate complexes with mixed ancillary donor ligands
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2753
_journal_paper_doi               10.1039/b003619f
_journal_year                    2000
_chemical_formula_moiety         'C50 H41 N O4 P2 Pt2 S2'
_chemical_formula_sum            'C51.5 H47 N O5.5 P2 Pt2 S2'
_chemical_formula_weight         1284.14
_chemical_name_common
;
Bis(thioslicylato)bis(triphenylphosphine)ammine-di-platinum methanol 
solvate, Compound 5
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.062(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.5133(19)
_cell_length_b                   11.2727(6)
_cell_length_c                   26.8046(14)
_cell_measurement_temperature    203(2)
_cell_volume                     9522.1(9)
_computing_cell_refinement       SAINT
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_molecular_graphics    PLUTO
_computing_publication_material  SHELX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.463
_diffrn_measured_fraction_theta_max 0.463
_diffrn_measurement_device_type  'Siemens SMART CCD Diffractometr '
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25267
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    6.075
_exptl_absorpt_correction_T_max  0.3879
_exptl_absorpt_correction_T_min  0.1734
_exptl_absorpt_correction_type   'empirical (SADABS Sheldrick 1996)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             5000
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.205
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         9574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.133
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0089P)^2^+118.0046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                8492
_reflns_number_total             9574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003619f.txt
_cod_data_source_block           lmptn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0089P)^2^+118.0046P] 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^)+(0.0089P)^2^+118.0046P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C51.50 H47 N O5.50 P2 Pt2 S2'
_cod_database_code               7009795