<i>N</i>,<i>N</i>'-Bis(pyrazin-2-ylmethyl)pyrazine-2,3-dicarboxamide
Wang, Zhaodong; Yang, Yanshuang; Lin, Huanzhu; IUCrData 1 (2016) x161588–; doi:10.1107/S2414314616015881

data_1544289
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(pyrazin-2-ylmethyl)pyrazine-2,3-dicarboxamide
;
_journal_coeditor_code           SJ4064
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161588
_journal_paper_doi               10.1107/S2414314616015881
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C16 H14 N8 O2'
_chemical_formula_moiety         'C16 H14 N8 O2'
_chemical_formula_sum            'C16 H14 N8 O2'
_chemical_formula_weight         350.35
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(pyrazin-2-ylmethyl)pyrazine-2,3-dicarboxamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                116.951(2)
_cell_angle_beta                 97.130(2)
_cell_angle_gamma                102.195(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1166(18)
_cell_length_b                   10.022(2)
_cell_length_c                   10.781(2)
_cell_measurement_reflns_used    2164
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.645
_cell_measurement_theta_min      2.311
_cell_volume                     830.5(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3527
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.675
_diffrn_reflns_theta_min         2.190
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.0242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                2595
_reflns_number_total             3527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4064sup1.cif
_cod_data_source_block           I
_cod_database_code               1544289
_cod_database_fobs_code          1544289
_shelx_hkl_checksum              36580
_shelx_res_checksum              87149