Platinum and palladium complexes with 5-methyl-5-(2-pyridyl)-2,4-imidazolidenedione: Synthesis, crystal and molecular structure, theoretical study, and pharmacological investigation
Seyyed Javad Sabounchei; Parisa Shahriary; Yasin Gholiee; Sadegh Salehzadeh; Hamid Reza Khavasi; Abdolkarim Chehregani; Inorganica Chimica Acta  (2014) 265–275; doi:10.1016/j.ica.2013.09.051

data_1543605
_publ_section_title
;
 Platinum and palladium complexes with
 5-methyl-5-(2-pyridyl)-2,4-imidazolidenedione: Synthesis, crystal and
 molecular structure, theoretical study, and pharmacological investigation
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              265
_journal_page_last               275
_journal_paper_doi               10.1016/j.ica.2013.09.051
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C11 H14 Cl N3 O3 Pt S'
_chemical_formula_weight         498.85
_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
_cell_angle_alpha                70.220(4)
_cell_angle_beta                 73.026(4)
_cell_angle_gamma                61.446(4)
_cell_formula_units_Z            4
_cell_length_a                   10.6521(6)
_cell_length_b                   11.2072(7)
_cell_length_c                   15.1030(8)
_cell_measurement_reflns_used    12475
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.13
_cell_volume                     1471.66(16)
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.1284
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12475
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.867
_exptl_absorpt_correction_T_max  0.5802
_exptl_absorpt_correction_T_min  0.3820
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.408
_refine_diff_density_min         -2.837
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                4156
_reflns_number_total             5765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-265-275-1.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.051' was
changed to '10.1016/j.ica.2013.09.051'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_cell_volume        1471.66(15)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C11 H14 Cl1 N3 O3 Pt1 S1'
_cod_database_code               1543605