Bis[1-hydroxy-2(1<i>H</i>)-pyridinethionato-<i>O</i>,<i>S</i>]palladium(II)
Song, B.-L.; Xiong, R.-G.; Wang, H.; Zuo, J.-L.; You, X.-Z.; Fun, H.-K.; Sivakumar, K.; Acta Crystallographica Section C 52 (1996) 1403–1405; doi:10.1107/S0108270196001539

data_2005035
_publ_section_title
;
 Bis[1-hydroxy-2(1<i>H</i>)-pyridinethionato-<i>O</i>,<i>S</i>]palladium(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1403
_journal_page_last               1405
_journal_paper_doi               10.1107/S0108270196001539
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pd1 (C5 H4 N1 O1 S1)2]'
_chemical_formula_sum            'C10 H8 N2 O2 Pd S2'
_chemical_formula_weight         358.70
_chemical_name_systematic
;
Bis[1-hydroxy-2(1H)-pyridinethionato-O,S']palladium(II).
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6820(10)
_cell_length_b                   13.9830(10)
_cell_length_c                   9.9560(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      8
_cell_volume                     1200.5(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material
'SHELXL93. Geometrical calculations: PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3553
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.882
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type
'empirical via \y scans (XSCANS; Siemens, 1994)'
_exptl_crystal_colour            Red--brown
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.58
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_obs          0.0257
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0453P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0702
_refine_ls_wR_factor_obs         0.0687
_reflns_number_observed          2465
_reflns_number_total             2756
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1242.cif
_cod_data_source_block           apdpt
_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:

'_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.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005035