4-[5-(4-Pyridyl)-1,3,4-oxadiazol-2-yl]pyridine <i>N</i>-oxide–isophthalic acid (1/1)
Hou, Gui-Ge; Liu, Li-Li; Ma, Jian-Ping; Huang, Ru-Qi; Dong, Yu-Bin; Acta Crystallographica Section E 64 (2008) o997–; doi:10.1107/S1600536808012622

data_2218338
_publ_section_title
;
 4-[5-(4-Pyridyl)-1,3,4-oxadiazol-2-yl]pyridine
 <i>N</i>-oxide--isophthalic acid (1/1)
;
_journal_coeditor_code           BV2095
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o997
_journal_paper_doi               10.1107/S1600536808012622
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H8 N4 O2 , C8 H6 O4'
_chemical_formula_moiety         'C12 H8 N4 O2 , C8 H6 O4'
_chemical_formula_sum            'C20 H14 N4 O6'
_chemical_formula_weight         406.35
_chemical_name_systematic
;4-[5-(4-pyridyl)-1,3,4-oxadiazol-2-yl]pyridine <i>N</i>-oxide--isophthalic
 acid
(1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.003(4)
_cell_angle_beta                 98.481(3)
_cell_angle_gamma                112.745(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0993(18)
_cell_length_b                   7.1770(19)
_cell_length_c                   19.823(5)
_cell_measurement_reflns_used    893
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.052
_cell_measurement_theta_min      3.147
_cell_volume                     914.6(4)
_computing_cell_refinement       'SMART (Bruker 2000)'
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4661
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                1972
_reflns_number_total             3189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2095.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               2218338
_cod_database_fobs_code          2218338