A triclinic polymorph with <i>Z</i> = 3 of <i>N</i>,<i>N</i>'-bis(2-pyridyl)oxamide
Zhang, Wan-Ju; Wang, Fang; Zhang, Gui-Ling; Xiao, Xin; Acta Crystallographica Section E 67 (2011) o972–o973; doi:10.1107/S1600536811010294

data_2229628
_publ_section_title
;
 A triclinic polymorph with <i>Z</i> = 3 of
 <i>N</i>,<i>N</i>'-bis(2-pyridyl)oxamide
;
_journal_coeditor_code           EZ2234
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o972
_journal_page_last               o973
_journal_paper_doi               10.1107/S1600536811010294
_journal_volume                  67
_journal_year                    2011
_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_common
;
<i>N</i>,<i>N</i>'-bis(2-pyridyl)oxamide
;
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-bis(pyridin-2-yl)ethanediamide
;
_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                99.555(9)
_cell_angle_beta                 101.344(8)
_cell_angle_gamma                112.980(8)
_cell_formula_units_Z            3
_cell_length_a                   8.459(2)
_cell_length_b                   10.705(3)
_cell_length_c                   11.058(3)
_cell_measurement_reflns_used    2575
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.95
_cell_volume                     870.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
'XP (Siemens, 1994) and CAMERON (Watkin <i>et al.</i>, 1993)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8909
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9804
_exptl_absorpt_correction_T_min  0.9747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0745P)^2^+0.1649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                2575
_reflns_number_total             3018
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2234.cif
_cod_data_source_block           I
_cod_original_cell_volume        870.5(4)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2229628
_cod_database_fobs_code          2229628