A palladium‒dithiooxamide complex
Abboudi, M.; Mosset, A.; Acta Crystallographica Section C 50 (1994) 1057–1059; doi:10.1107/S0108270193013216

data_2009860
_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
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 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