Two 2,5-bis(2-pyridinyl)-1,3,4-oxadiazole‒metal complexes (<i>M</i> = Cu and~Ni)
Gueddi, A.; Mernari, B.; Giorgi, M.; Pierrot, M.; Acta Crystallographica Section C 56 (2000) e426–e428; doi:10.1107/S0108270100011707

data_2011439
_publ_section_title
;
 Two 2,5-bis(2-pyridinyl)-1,3,4-oxadiazole--metal complexes (<i>M</i> =
 Cu and~Ni)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e426
_journal_page_last               e428
_journal_paper_doi               10.1107/S0108270100011707
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu (C12 H8 N4 O)2 (H2 O)2] (C F3 S O3)2'
_chemical_formula_moiety         'C24 H20 Cu1 N8 O4 2+, 2 C F3 S O3 1-'
_chemical_formula_sum            'C26 H20 Cu F6 N8 O10 S2'
_chemical_formula_weight         846.15
_chemical_name_systematic
;
 ?
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 147.261(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5897(5)
_cell_length_b                   10.0316(4)
_cell_length_c                   22.6240(10)
_cell_measurement_reflns_used    12050
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      1.0
_cell_volume                     1668.00(18)
_computing_data_collection       'KappaCCD Software (Nonius, 1997)'
_computing_data_reduction
'DENZO and SCALEPAK (Otwinowski & Minor, 1997)'
_computing_publication_material  'maxus(Mackay et al., 1999)'
_computing_structure_refinement  'maxus (Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       \f
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .035
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3270
_diffrn_reflns_theta_max         25.8
_exptl_absorpt_coefficient_mu    .881
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             854
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .59
_refine_diff_density_min         -.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.496
_refine_ls_goodness_of_fit_ref   1.635
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2633
_refine_ls_R_factor_all          .076
_refine_ls_R_factor_gt           .065
_refine_ls_shift/su_max          .045
_refine_ls_shift/su_mean         .007
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.03Fo^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .074
_refine_ls_wR_factor_ref         .074
_reflns_number_gt                2633
_reflns_number_total             3117
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            qa0347.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
21 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        1668.0(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C26 H20 Cu1 F6 N8 O10 S2'
_cod_database_code               2011439
_cod_database_fobs_code          2011439