Cu^II^ and Pd^II^ complexes of 3-hydroxy-1,3-bis(2-thienyl)prop-2-en-1-one
Baxter, L. A. M.; Blake, A. J.; Gould, R. O.; Heath, G. A.; Stephenson, T. A.; Acta Crystallographica Section C 49 (1993) 1311–1315; doi:10.1107/S0108270192012691

data_2001516
_publ_section_title
;
 Cu^II^ and Pd^II^ complexes of
 3-hydroxy-1,3-bis(2-thienyl)prop-2-en-1-one
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1311
_journal_page_last               1315
_journal_paper_doi               10.1107/S0108270192012691
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'Pd1, (C11 H7 O2 S2)2'
_chemical_formula_sum            'C22 H14 O4 Pd S4'
_chemical_formula_weight         577.01
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'inlaid (SHELX76; Sheldrick, 1976) except for Pd (Cromer & Mann, 1968)'
_cell_angle_alpha                90
_cell_angle_beta                 98.02(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.892(4)
_cell_length_b                   7.943(4)
_cell_length_c                   11.582(3)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      16.5
_cell_volume                     1083.3(7)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1546
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        Insignificant
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Reddish brown'
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.207
_refine_ls_hydrogen_treatment
;H atoms in calculated positions. Rigid groups:
disordered thiophene orientations
;
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1153
_refine_ls_R_factor_obs          0.0300
_refine_ls_shift/esd_max         0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00011F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0434
_reflns_number_observed          1153
_reflns_observed_criterion       F>=6.0\s(F)
_cod_data_source_file            hu1005.cif
_cod_data_source_block           hu1005_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00011F^2^]' 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^(F)+0.00011F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1083
_cod_original_formula_sum        'C22 H14 O4 Pd1 S4'
_cod_database_code               2001516