Reduction of the anti-cancer drug analogue cis,trans,cis-[PtCl2(OCOCH3)2(NH3)2] by L-cysteine and L-methionine and its crystal structure †
Chen, Lie; Lee, Peng Foo; Ranford, John D.; Vittal, Jagadese J.; Wong, Siew Ying; Journal of the Chemical Society, Dalton Transactions  (1999) 1209–; doi:10.1039/a900441f

data_7027257
_publ_section_title
;
 Reduction of the anti-cancer drug analogue
 cis,trans,cis-[PtCl2(OCOCH3)2(NH3)2] by L-cysteine and L-methionine and
 its crystal structure&#x200A;&#x2020;
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1209
_journal_paper_doi               10.1039/a900441f
_journal_year                    1999
_chemical_compound_source        'see text'
_chemical_formula_sum            'C4 H14 Cl2 N2 O5 Pt'
_chemical_formula_weight         436.16
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 126.769(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9973(3)
_cell_length_b                   8.5722(1)
_cell_length_c                   11.1352(2)
_cell_measurement_reflns_used    3656
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.07
_cell_measurement_theta_min      2.92
_cell_volume                     1146.74(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXTL (Siemens, 1996)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD System'
_diffrn_measurement_method       'frames \w scans'
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3597
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    12.701
_exptl_absorpt_correction_T_max  0.1159
_exptl_absorpt_correction_T_min  0.0305
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.526
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.226
_refine_diff_density_min         -2.765
_refine_diff_density_rms         0.302
_refine_ls_extinction_coef       0.0062(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.114
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_hydrogen_treatment
; 
riding models;
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1421
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+4.0455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0967
_refine_ls_wR_factor_obs         0.0965
_reflns_number_observed          1385
_reflns_number_total             1421
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900441fsup1.cif
_cod_data_source_block           jdr19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+4.0455P] 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^)+(0.0470P)^2^+4.0455P] 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        1146.74(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7027257