The silver(I) nitrate complex of the ligand <i>N</i>-(pyridin-2-ylmethyl)pyrazine-2-carboxamide: a metal‒organic framework (MOF) structure
Cati, Dilovan S.; Stoeckli-Evans, Helen; Acta Crystallographica Section E 73 (2017) 535–538; doi:10.1107/S2056989017003930

data_2242091
_publ_section_title
;
 The silver(I) nitrate complex of the ligand
 <i>N</i>-(pyridin-2-ylmethyl)pyrazine-2-carboxamide: a metal--organic
 framework (MOF) structure
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              535
_journal_page_last               538
_journal_paper_doi               10.1107/S2056989017003930
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ag (C11 H10 N4 O) (N O3)]'
_chemical_formula_moiety         'C11 H10 Ag N5 O4'
_chemical_formula_sum            'C11 H10 Ag N5 O4'
_chemical_formula_weight         384.11
_chemical_name_systematic
;
Poly[\m-nitrato-[\m-<i>N</i>-(pyridin-2-ylmethyl-\k<i>N</i>)pyrazine-2-\
carboxamide-\k<i>N</i>^4^]silver(I)]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.522(3)
_cell_length_b                   8.9559(18)
_cell_length_c                   8.9860(13)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      13.40
_cell_measurement_theta_min      10.00
_cell_volume                     1410.1(4)
_computing_cell_refinement
;
<i>STADI4</i> (Stoe & Cie, 1997)
;
_computing_data_collection
;
<i>STADI4</i> (Stoe & Cie, 1997)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 1997)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
<i>SHELXL2014/6</i> (Sheldrick, 2015), PLATON (Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'STOE--Siemens AED2 four-circle'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.0222
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3655
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.489
_diffrn_reflns_theta_min         2.325
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2009)
;
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.561
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1006 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0872P)^2^+0.8890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                2384
_reflns_number_total             2628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2699sup1.cif
_cod_data_source_block           I
_cod_database_code               2242091
_shelx_hkl_checksum              59329
_shelx_res_checksum              38829
_cod_database_fobs_code 2242091