Crystal structure of a pyrazine-2,3-dicarboxamide ligand and of its silver(I) nitrate complex, a three-dimensional coordination polymer
Cati, Dilovan S.; Stoeckli-Evans, Helen; Acta Crystallographica Section E Crystallographic Communications 73 (2017) 798–; doi:10.1107/S2056989017006387

data_2020828
_publ_section_title
;
 Crystal structure of a pyrazine-2,3-dicarboxamide ligand and of its
 silver(I) nitrate complex, a three-dimensional coordination polymer
;
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              798
_journal_paper_doi               10.1107/S2056989017006387
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C18 H16 N6 O2, 2H2 O'
_chemical_formula_moiety         'C18 H16 N6 O2, 2(H2 O)'
_chemical_formula_sum            'C18 H20 N6 O4'
_chemical_formula_weight         384.40
_chemical_name_systematic
;
<i>N</i>^2^,<i>N</i>^3^-Bis(pyridin-4-ylmethyl)pyrazine-2,3-dicarboxamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 96.153(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.3677(6)
_cell_length_b                   14.0232(12)
_cell_length_c                   15.1816(18)
_cell_measurement_reflns_used    3264
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      1.98
_cell_volume                     924.50(19)
_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
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_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  0.1071
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7134
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.918
_diffrn_reflns_theta_min         1.982
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.249
_refine_ls_extinction_coef       0.036(6)
_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   0.767
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3388
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.769
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0453P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                1693
_reflns_number_total             3388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2044sup1.cif
_cod_data_source_block           L1
_cod_database_code               2020828
_cod_database_fobs_code          2020828
_shelx_hkl_checksum              43790
_shelx_res_checksum              26433