The crystal structures of three pyrazine-2,5-dicarboxamides: three-dimensional supramolecular structures
Cati, Dilovan S.; Stoeckli-Evans, Helen; Acta Crystallographica Section E 73 (2017) 729–734; doi:10.1107/S2056989017005898

data_2242143
_publ_section_title
;
 The crystal structures of three pyrazine-2,5-dicarboxamides:
 three-dimensional supramolecular structures
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              729
_journal_page_last               734
_journal_paper_doi               10.1107/S2056989017005898
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C18 H16 N6 O2'
_chemical_formula_moiety         'C18 H16 N6 O2'
_chemical_formula_sum            'C18 H16 N6 O2'
_chemical_formula_weight         348.37
_chemical_name_systematic
;
<i>N</i>^2^,<i>N</i>^5^-Bis(pyridin-2-ylmethyl)pyrazine-2,5-dicarboxamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 100.781(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0769(9)
_cell_length_b                   5.6076(7)
_cell_length_c                   18.3724(18)
_cell_measurement_reflns_used    3344
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.26
_cell_volume                     817.44(16)
_computing_cell_refinement
;
CELL in <i>IPDS-I </i>(Stoe & Cie, 2004)
;
_computing_data_collection
;
EXPOSE in <i>IPDS-I </i>(Stoe & Cie, 2004)
;
_computing_data_reduction
;
INTEGRATE in <i>IPDS-I </i>(Stoe & Cie, 2004)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '1 circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 1'
_diffrn_measurement_method       '\f rotation'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.911
_diffrn_reflns_theta_min         2.257
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.147
_refine_ls_extinction_coef       0.029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0456P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                1024
_reflns_number_total             1574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7672sup1.cif
_cod_data_source_block           I
_cod_database_code               2242143
_cod_database_fobs_code          2242143
_shelx_hkl_checksum              6171
_shelx_res_checksum              65664