Chiral and achiral platinum(II) complexes for potential use as chemotherapeutic agents: crystal and molecular structures of cis-[Pt(L1)2] and [Pt(L1)Cl(MPSO)] [HL1 = N,N-diethyl-N '-benzoylthiourea]
Sacht, Cheryl; Datt, Michael S.; Otto, Stefanus; Roodt, Andreas; Journal of the Chemical Society, Dalton Transactions  (2000) 727–; doi:10.1039/a908985c

data_7009157
_publ_section_title
;
 Chiral and achiral platinum(II) complexes for potential use as
 chemotherapeutic agents: crystal and molecular structures of
 cis-[Pt(L1)2] and [Pt(L1)Cl(MPSO)]
 [HL1&#x2005;=&#x2005;N,N-diethyl-N&#x200A;'-benzoylthiourea]
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              727
_journal_paper_doi               10.1039/a908985c
_journal_year                    2000
_chemical_formula_structural
;
[Pt(Cl){SO(CH~3~)(C~6~H~5~)}{(C~6~H~5~)CONCSN(Et)~2~}]
;
_chemical_formula_sum            'C19 H23 Cl N2 O2 Pt S2'
_chemical_formula_weight         606.05
_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
_cell_angle_alpha                115.11(2)
_cell_angle_beta                 86.44(2)
_cell_angle_gamma                66.25(2)
_cell_formula_units_Z            2
_cell_length_a                   8.612(2)
_cell_length_b                   11.776(2)
_cell_length_c                   13.374(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1078.8(5)
_computing_cell_refinement       'Standard programmes Nicolet P3'
_computing_data_collection       'Standard programmes Nicolet P3'
_computing_data_reduction        'Profit (Streltsov & Zavodnik, 1989)'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       Theta/2Theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2918
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        2%
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60min
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.837
_exptl_absorpt_correction_T_max  0.208
_exptl_absorpt_correction_T_min  0.075
_exptl_absorpt_correction_type   'Empirical on faced crystal'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_meas      1.836
_exptl_crystal_density_method    'Flottation NaI/H~2~O'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         3.141
_refine_diff_density_min         -3.613
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.120
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_hydrogen_treatment    'Calculated riding on adjacent carbon atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_restrained_S_obs      1.120
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_obs          0.0613
_refine_ls_shift/esd_max         -0.246
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1056P)^2^+8.1214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1587
_refine_ls_wR_factor_obs         0.1535
_reflns_number_observed          2915
_reflns_number_total             2918
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908985c.txt
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1056P)^2^+8.1214P] 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^)+(0.1056P)^2^+8.1214P] 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        1078.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009157