<i>N</i>,<i>N</i>'-Bis(pyridin-3-yl)oxamide
Liu, Shih-Miao; He, Hsiu-Yi; Chen, Jhy-Der; Acta Crystallographica Section E 69 (2013) o560–; doi:10.1107/S1600536813007277

data_2237622
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(pyridin-3-yl)oxamide
;
_journal_coeditor_code           GK2563
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o560
_journal_paper_doi               10.1107/S1600536813007277
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H10 N4 O2'
_chemical_formula_moiety         'C12 H10 N4 O2'
_chemical_formula_sum            'C12 H10 N4 O2'
_chemical_formula_weight         242.24
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(pyridin-3-yl)oxamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.983(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.8992(7)
_cell_length_b                   12.662(2)
_cell_length_c                   10.9678(17)
_cell_measurement_reflns_used    1108
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.47
_cell_volume                     536.25(15)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction
;
SAINT (Bruker, 1997) and SHELXTL (Sheldrick, 2008)
;
_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      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2997
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                768
_reflns_number_total             1050
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2563.cif
_cod_data_source_block           I
_cod_original_cell_volume        536.26(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237622
_cod_database_fobs_code          2237622