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_2011440
_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          '[Ni (C12 H8 N4 O)2 (H2 O)2] (Cl O4)2'
_chemical_formula_moiety         'C24 H20 N8 Ni1 O4 2+, 2Cl O4 1-'
_chemical_formula_sum            'C24 H20 Cl2 N8 Ni O12'
_chemical_formula_weight         742.09
_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                90.000(10)
_cell_angle_beta                 147.752(3)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6569(9)
_cell_length_b                   10.9630(7)
_cell_length_c                   18.9210(10)
_cell_measurement_reflns_used    8346
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.0
_cell_volume                     1511.6(2)
_computing_data_collection       'KappaCCD (Nonius, 1997)'
_computing_data_reduction
'DENZO and SCALEPAK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_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  .055
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3008
_diffrn_reflns_theta_max         26.0
_exptl_absorpt_coefficient_mu    .894
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             756
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .63
_refine_diff_density_min         -.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.272
_refine_ls_goodness_of_fit_ref   2.154
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2576
_refine_ls_R_factor_all          .088
_refine_ls_R_factor_gt           .086
_refine_ls_shift/su_max          .045
_refine_ls_shift/su_mean         .003
_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         .075
_refine_ls_wR_factor_ref         .073
_reflns_number_gt                2576
_reflns_number_total             2851
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            qa0347.cif
_cod_data_source_block           II
_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
19 times.

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        1511.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H20 Cl2 N8 Ni1 O12 '
_cod_database_code               2011440
_cod_database_fobs_code          2011440