A Tetranuclear Complex of Palladium(II) with Cysteine
Chen, Xiao-hua; Zhu, Long-gen; Duan, Chun-ying; Liu, Yong-jiang; Kostic, Nenad M.; Acta Crystallographica Section C 54 (1998) 909–911; doi:10.1107/S0108270198001012

data_2007406
_publ_section_title
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 A Tetranuclear Complex of Palladium(II) with Cysteine
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              909
_journal_page_last               911
_journal_paper_doi               10.1107/S0108270198001012
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Pd4 (C3 H6 N O2 S)4 Cl4] , 3C2 H6 O S , C4 H10 O'
_chemical_formula_moiety
'C12 H24 Cl4 N4 O8 Pd4 S4 , 3(C2 H6 O S) , C4 H10 O'
_chemical_formula_sum            'C22 H52 Cl4 N4 O12 Pd4 S7'
_chemical_formula_weight         1356.50
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.048(2)
_cell_length_b                   7.9501(14)
_cell_length_c                   13.6096(10)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.24
_cell_measurement_theta_min      5.23
_cell_volume                     3034.7(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.1508
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5972
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        3.89
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.294
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_type   'psi scans (North et al, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.982
_refine_ls_abs_structure_details 'Flack  (1983) parameter = 0.15(12)'
_refine_ls_goodness_of_fit_all   1.204
_refine_ls_goodness_of_fit_obs   1.466
_refine_ls_hydrogen_treatment    H_atoms:_see_text_below
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5315
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.566
_refine_ls_restrained_S_obs      1.472
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_obs          .0668
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2384
_refine_ls_wR_factor_obs         .1713
_reflns_number_observed          3126
_reflns_number_total             5341
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1182.cif
_cod_data_source_block           bm1182
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0200P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2007406