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_2001515
_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         'Cu1, (C11 H7 O2 S2)2'
_chemical_formula_sum            'C22 H14 Cu O4 S4'
_chemical_formula_weight         534.13
_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 Cu (Cromer & Mann, 1968)'
_cell_angle_alpha                90
_cell_angle_beta                 96.028(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.841(6)
_cell_length_b                   7.850(6)
_cell_length_c                   11.586(6)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    298
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3.5
_cell_volume                     1071.0(11)
_diffrn_measurement_device       'Stoe Stadi-2 two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.003
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2180
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_time  every_second_layer
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Reddish brown'
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       Rhomboid
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   0.659
_refine_ls_hydrogen_treatment
;H atoms in calculated positions. Rigid groups:
disordered thiophene orientations
;
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1434
_refine_ls_R_factor_obs          0.0398
_refine_ls_shift/esd_max         0.17
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.010055F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0668
_reflns_number_observed          1434
_reflns_observed_criterion       F>=6.0\s(F)
_cod_data_source_file            hu1005.cif
_cod_data_source_block           hu1005_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.010055F^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)+0.010055F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1071
_cod_original_formula_sum        'C22 H14 Cu1 O4 S4'
_cod_database_code               2001515