#------------------------------------------------------------------------------
#$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/50/2005035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005035
loop_
_publ_author_name
'Song, B.-L.'
'Xiong, R.-G.'
'Wang, H.'
'Zuo, J.-L.'
'You, X.-Z.'
'Fun, H.-K.'
'Sivakumar, K.'
_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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd 0.03675(12) 0.03611(12) 0.03624(12) 0.00093(6) -0.00197(8) 0.00150(6)
S1 0.0455(3) 0.0444(3) 0.0567(4) 0.0077(3) -0.0073(3) 0.0086(3)
S2 0.0412(3) 0.0496(3) 0.0460(3) 0.0015(2) -0.0087(2) -0.0012(2)
O1 0.0436(8) 0.0309(8) 0.0581(10) 0.0008(6) -0.0109(7) 0.0036(7)
O2 0.0465(9) 0.0351(8) 0.0551(9) -0.0030(7) -0.0161(8) 0.0001(7)
N1 0.0434(10) 0.0320(9) 0.0386(9) 0.0011(8) 0.0046(8) 0.0001(7)
N2 0.0420(10) 0.0386(10) 0.0364(9) -0.0057(7) -0.0002(8) -0.0021(7)
C1 0.0451(12) 0.0386(11) 0.0393(11) 0.0061(9) 0.0085(9) 0.0036(9)
C2 0.067(2) 0.0359(12) 0.055(2) 0.0136(12) 0.0105(13) 0.0037(11)
C3 0.079(2) 0.0357(12) 0.0562(14) 0.0011(12) 0.0215(14) -0.0041(10)
C4 0.062(2) 0.0428(13) 0.0490(13) -0.0100(12) 0.0117(12) -0.0088(10)
C5 0.0472(13) 0.0419(12) 0.0451(12) -0.0025(10) 0.0037(10) -0.0028(10)
C6 0.0403(11) 0.0445(12) 0.0328(10) -0.0051(9) 0.0039(8) -0.0031(9)
C7 0.0466(13) 0.0568(15) 0.0443(12) -0.0130(11) 0.0026(10) -0.0060(11)
C8 0.065(2) 0.0508(15) 0.0512(14) -0.0201(13) 0.0089(13) -0.0088(11)
C9 0.072(2) 0.0395(14) 0.055(2) -0.0050(12) 0.0113(13) -0.0016(10)
C10 0.0541(14) 0.0434(13) 0.0489(13) -0.0012(11) -0.0012(12) 0.0017(10)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_type_symbol
Pd 1 .10212(2) .935504(12) .85106(2) .03686(9) Uani d Pd
S1 1 .02076(8) 1.08333(5) .79578(7) .0499(2) Uani d S
S2 1 -0.10097(7) .86091(5) .73816(6) .0467(2) Uani d S
O1 1 .2907(2) .99930(11) .9532(2) .0455(4) Uani d O
O2 1 .1817(2) .80262(12) .9065(2) .0473(4) Uani d O
N1 1 .2881(2) 1.09602(14) .9554(2) .0380(4) Uani d N
N2 1 .0898(2) .7295(2) .8590(2) .0394(4) Uani d N
C1 1 .1679(3) 1.1449(2) .8897(2) .0407(5) Uani d C
C2 1 .1732(4) 1.2454(2) .8995(3) .0523(7) Uani d C
C3 1 .2948(4) 1.2902(2) .9717(3) .0557(7) Uani d C
C4 1 .4158(4) 1.2371(2) 1.0344(3) .0507(6) Uani d C
C5 1 .4119(3) 1.1399(2) 1.0258(2) .0449(5) Uani d C
C6 1 -.0433(3) .7449(2) .7773(2) .0392(5) Uani d C
C7 1 -0.1299(3) .6649(2) .7294(3) .0494(6) Uani d C
C8 1 -.0830(4) .5752(2) .7662(3) .0556(7) Uani d C
C9 1 .0534(4) .5622(2) .8519(3) .0551(7) Uani d C
C10 1 .1383(4) .6402(2) .8964(3) .0494(6) Uani d C
H2 1 .094(4) 1.268(3) .859(3) .060(10) Uiso d H
H3 1 .290(5) 1.367(3) .972(4) .084(12) Uiso d H
H4 1 .499(5) 1.270(3) 1.075(4) .093(13) Uiso d H
H5 1 .489(3) 1.1003(19) 1.064(3) .033(6) Uiso d H
H7 1 -0.219(4) .675(2) .666(3) .065(9) Uiso d H
H8 1 -0.134(4) .522(3) .733(4) .075(11) Uiso d H
H9 1 .101(4) .499(4) .873(5) .096(14) Uiso d H
H10 1 .226(4) .638(2) .942(3) .058(9) Uiso d H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 Pd O2 92.09(6) yes
O1 Pd S1 86.01(5) yes
O2 Pd S1 178.03(5) yes
O1 Pd S2 178.13(5) yes
O2 Pd S2 86.20(5) yes
S1 Pd S2 95.71(3) yes
C1 S1 Pd 97.78(8) yes
C6 S2 Pd 97.67(8) yes
N1 O1 Pd 115.67(13) yes
N2 O2 Pd 115.39(13) yes
C1 N1 O1 120.8(2) ?
C1 N1 C5 122.8(2) ?
O1 N1 C5 116.4(2) ?
O2 N2 C6 121.3(2) ?
O2 N2 C10 116.7(2) ?
C6 N2 C10 121.9(2) ?
N1 C1 C2 117.0(2) ?
N1 C1 S1 119.5(2) ?
C2 C1 S1 123.5(2) ?
C3 C2 C1 120.9(3) ?
C2 C3 C4 119.8(3) ?
C5 C4 C3 119.9(3) ?
N1 C5 C4 119.6(3) ?
N2 C6 C7 117.7(2) ?
N2 C6 S2 119.4(2) ?
C7 C6 S2 122.9(2) ?
C8 C7 C6 121.0(3) ?
C7 C8 C9 119.6(2) ?
C10 C9 C8 119.1(3) ?
N2 C10 C9 120.6(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd O1 2.031(2) yes
Pd O2 2.036(2) yes
Pd S1 2.2325(7) yes
Pd S2 2.2362(7) yes
S1 C1 1.724(3) yes
S2 C6 1.729(3) yes
O1 N1 1.353(2) yes
O2 N2 1.349(3) yes
N1 C1 1.351(3) ?
N1 C5 1.360(3) ?
N2 C6 1.351(3) ?
N2 C10 1.355(4) ?
C1 C2 1.409(4) ?
C2 C3 1.359(5) ?
C3 C4 1.375(5) ?
C4 C5 1.362(4) ?
C6 C7 1.401(3) ?
C7 C8 1.356(4) ?
C8 C9 1.389(5) ?
C9 C10 1.361(4) ?