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_7009794
_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         'C33 H28 N O2 P Pt S'
_chemical_formula_sum            'C37 H34 N O3 P Pt S'
_chemical_formula_weight         798.77
_chemical_name_common
;
THIOSALICYLATO(TRIPHENYLPHOSPHINE)(xylylisocyanide)PLATINUM(II) 
;
_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                73.3460(10)
_cell_angle_beta                 85.5760(10)
_cell_angle_gamma                87.6300(10)
_cell_formula_units_Z            4
_cell_length_a                   10.51580(10)
_cell_length_b                   15.1613(2)
_cell_length_c                   21.4698(2)
_cell_measurement_temperature    203(2)
_cell_volume                     3268.98(6)
_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 0.835
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device_type  'Siemens SMART CCD Diffractometer'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27558
_diffrn_reflns_theta_full        27.82
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    4.442
_exptl_absorpt_correction_T_max  0.7005
_exptl_absorpt_correction_T_min  0.4423
_exptl_absorpt_correction_type   'empirical (SADABS Sheldrick 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.277
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         12946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          1.313
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+3.5737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                11618
_reflns_number_total             12946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003619f.txt
_cod_data_source_block           lmxy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+3.5737P] 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^)+(0.0176P)^2^+3.5737P] 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      P-1
_cod_database_code               7009794