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_7009158
_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{(C~6~H~5~)CONCSN(Et)~2~}~2~]'
_chemical_formula_sum            'C24 H30 N4 O2 Pt S2'
_chemical_formula_weight         665.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 91.00(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.926(2)
_cell_length_b                   12.265(3)
_cell_length_c                   21.168(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2576.7(10)
_computing_cell_refinement       'Standard programes Nicolet P3'
_computing_data_collection       'Standard programes 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    0.0232
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3454
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0.2%
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60min
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.636
_exptl_absorpt_correction_T_max  0.340
_exptl_absorpt_correction_T_min  0.214
_exptl_absorpt_correction_type   'Empirical on faced crystal'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      1.695
_exptl_crystal_density_method    'Flotation NaI/H~2~O'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.130
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_hydrogen_treatment    'Calculated riding on adjacent Carbon atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_obs          0.0355
_refine_ls_shift/esd_max         0.019
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+6.9658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0925
_refine_ls_wR_factor_obs         0.0918
_reflns_number_observed          3453
_reflns_number_total             3454
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908985c.txt
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0533P)^2^+6.9658P] 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^)+(0.0533P)^2^+6.9658P] 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      P2~1~/n
_cod_database_code               7009158