#------------------------------------------------------------------------------
#$Date: 2017-01-30 15:12:33 +0100 (Mon 30 de Jan de 2017) $
#$Revision: 191096 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/98/2009860.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_2009860
loop_
_publ_author_name
'Abboudi, M.'
'Mosset, A.'
_publ_section_title
;
 A palladium--dithiooxamide complex
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1057
_journal_page_last               1059
_journal_paper_doi               10.1107/S0108270193013216
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C4 H6 N4 Pd S4,0.5(C H4 O),0.5(H2 O)'
_chemical_formula_sum            'C5 H9 N4 O Pd S4'
_chemical_formula_weight         369.8
_chemical_name_systematic        bis(S,S'-ethanedithioamido)palladium
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.39(3)
_cell_length_b                   3.9832(9)
_cell_length_c                   23.80(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      7
_cell_volume                     2217(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            1764
_diffrn_reflns_theta_max         22
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.35
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.13(2)
_exptl_crystal_density_meas      2.16
_exptl_crystal_density_method    'Archimedes method'
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.11
_refine_diff_density_min         -1.19
_refine_ls_goodness_of_fit_obs   2.78
_refine_ls_hydrogen_treatment    'H-atom treatment?'
_refine_ls_number_parameters     88
_refine_ls_number_reflns         563
_refine_ls_R_factor_obs          0.0694
_refine_ls_shift/esd_max         0.066
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.5388/[\s^2^(F) + 0.000867F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0684
_reflns_number_observed          563
_reflns_number_total             1265
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            du1061.cif
_cod_data_source_block           du1061_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 2.5388/[\s^2^(F) +
0.000867F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 2.5388/[\s^2^(F) + 0.000867F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C5 H9 N4 O1 Pd1 S4'
_cod_database_code               2009860
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pd(1) Pd .0 .0 .0 .042(3)
Pd(2) Pd .25 .75 .75 .044(3)
S(1) S -.0967(3) .005(3) -.0040(3) .047(5)
S(2) S -.0048(4) -.252(3) .0854(4) .056(6)
S(3) S .1622(4) .512(3) .2432(4) .058(6)
S(4) S .2549(4) .768(3) .1548(3) .050(6)
N(1)* N -.1700(10) -.265(3) .0650(10) .048(7)
N(2)* N -.0950(10) -.504(4) .1370(10) .068(8)
N(3)* N .1110(10) .268(3) .1530(10) .068(9)
N(4)* N .1830(10) .504(4) .0800(10) .054(7)
C(1)* C -.1180(10) -.191(4) .0550(10) .044(9)
C(2)* C -.074(2) -.316(3) .096(2) .060(10)
C(3)* C .153(2) .438(3) .1750(10) .060(10)
C(4)* C .195(2) .565(4) .1320(10) .050(10)
OW* O .75 .110(7) .0 .060(10)
OM* O -.500(2) -.230(10) -.289(2) .050(10)
CM* C .036(3) -.970(10) .252(3) .06(2)
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
S(1) Pd(1) S(2) 89.2(3) yes
S(3) Pd(2) S(4) 89.8(3) yes
S(1) C(1) C(2) 119.8(2.1) yes
S(2) C(2) C(1) 125.3(2.9) yes
N(1) C(1) C(2) 116.2(2.4) yes
N(2) C(2) C(1) 114.1(2.0) yes
N(1) C(1) S(1) 123.8(2.1) yes
N(2) C(2) S(2) 125.3(2.1) yes
S(3) C(3) C(4) 121.2(2.2) yes
S(4) C(4) C(3) 118.8(2.6) yes
N(3) C(3) C(4) 113.7(1.9) yes
N(4) C(4) C(3) 116.0(2.5) yes
N(3) C(3) S(3) 125.1(2.0) yes
N(4) C(4) S(4) 125.2(2.0) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd(1) S(1) 2.263(8) yes
Pd(1) S(2) 2.270(9) yes
Pd(2) S(3) 2.267(10) yes
Pd(2) S(4) 2.270(8) yes
S(1) C(1) 1.67(3) yes
S(2) C(2) 1.66(4) yes
C(1) C(2) 1.51(5) yes
C(1) N(1) 1.28(4) yes
C(2) N(2) 1.31(5) yes
S(3) C(3) 1.67(3) yes
S(4) C(4) 1.70(3) yes
C(3) C(4) 1.51(5) yes
C(3) N(3) 1.29(5) yes
C(4) N(4) 1.28(4) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
N(1) OW 2.84(3) yes
N(2) OM 2.96(5) yes
N(3) OM 2.95(5) yes
N(4) OW 2.92(3) yes
