<i>cis</i>-Bis[3-sulfido-1,3-bis(2-thienyl)prop-2-enone-<i>O</i>,<i>S</i>]palladium(II)
Baxter, Lesley A.M.; Blake, Alexander J.; Dijksma, Fokke J.J.; Gould, Robert O.; Heath, Graham A.; Acta Crystallographica Section C 50 (1994) 1225–1227; doi:10.1107/S010827019301426X

data_2009956
_publ_section_title
<i>cis</i>-Bis[3-sulfido-1,3-bis(2-thienyl)prop-2-enone-<i>O</i>,<i>S</i>]palladium(II)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1225
_journal_page_last               1227
_journal_paper_doi               10.1107/S010827019301426X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'C43.8 H2.34'
_chemical_formula_moiety         'C22 H14 O2 Pd S6'
_chemical_formula_sum            'C22 H14 O2 Pd S6'
_chemical_formula_weight         609.09
_chemical_name_systematic
cis-Bis(3-mercapto-1,3-bis(2-thienyl)-prop-2-enone-O,S)palladium(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.596(8)
_cell_length_b                   10.622(5)
_cell_length_c                   21.523(9)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      30
_cell_volume                     4646(3)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1989)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2285
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6055
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Reddish-brown
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       Column
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.793
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6052
_refine_ls_number_restraints     480
_refine_ls_restrained_S_all      0.826
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.1811
_refine_ls_R_factor_obs          0.0603
_refine_ls_shift/esd_max         0.676
_refine_ls_shift/esd_mean        0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0486P)^2^+0.0000P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1347
_refine_ls_wR_factor_obs         0.1167
_reflns_number_observed          2521
_reflns_number_total             6055
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1091.cif
_cod_data_source_block           PDSOSO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4646.(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009956