[5-Benzyl-3-phenyl-2-(2-pyridyl-κ<i>N</i>)thiazolidin-4-one-κ<i>S</i>]dichloropalladium(II)
Mills, Allison M.; Lutz, Martin; Strijdonck, Gino P. F. van; Kamer, Paul C. J.; Leeuwen, Piet W. N. M. van; Spek, Anthony L.; Acta Crystallographica Section C 58 (2002) m583–m585; doi:10.1107/S0108270102019224

data_2013069
_publ_section_title
'[5-Benzyl-3-phenyl-2-(2-pyridyl-\k<i>N</i>)thiazolidin-4-one-\k<i>S</i>]dichloropalladium(II)'
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m583
_journal_page_last               m585
_journal_paper_doi               10.1107/S0108270102019224
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Pd (C21 H18 N2 O S) Cl2]'
_chemical_formula_moiety         'C21 H18 Cl2 N2 O Pd S'
_chemical_formula_sum            'C21 H18 Cl2 N2 O Pd S'
_chemical_formula_weight         523.73
_chemical_name_systematic
'[5-Benzyl-3-phenyl-2-(2-pyridyl-\kN)thiazolidin-4-one-\kS]dichloropalladium(II)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1270(8)
_cell_length_b                   15.6220(10)
_cell_length_c                   12.4700(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      13.85
_cell_measurement_theta_min      11.64
_cell_volume                     2080.7(3)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4T'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.072
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9970
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.023P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.067
_refine_ls_wR_factor_ref         0.075
_reflns_number_gt                3403
_reflns_number_total             4771
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1000.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_cell_volume        2080.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013069
_cod_database_fobs_code          2013069