Silver(I) nitrate complexes of three tetrakis-thioether-substituted pyrazine ligands: metal‒organic chain, network and framework structures
Assoumatine, Tokouré; Stoeckli-Evans, Helen; Acta Crystallographica Section E 73 (2017) 434–440; doi:10.1107/S2056989017002791

data_2242043
_publ_section_title
;
 Silver(I) nitrate complexes of three tetrakis-thioether-substituted
 pyrazine ligands: metal--organic chain, network and framework structures
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              434
_journal_page_last               440
_journal_paper_doi               10.1107/S2056989017002791
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ag2 (N O3)2 (C32 H28 N2 S4)]'
_chemical_formula_moiety         'C32 H28 Ag2 N4 O6 S4'
_chemical_formula_sum            'C32 H28 Ag2 N4 O6 S4'
_chemical_formula_weight         908.56
_chemical_name_systematic
Poly[di-\m-nitrato-bis{\m-2,3,5,6-tetrakis[(phenylsulfanyl)methyl]pyrazine}disilver]
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           <i>SHELXL-2014/6</i>
_cell_angle_alpha                90
_cell_angle_beta                 96.856(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8437(14)
_cell_length_b                   18.5674(14)
_cell_length_c                   7.8444(12)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.70
_cell_measurement_theta_min      11.15
_cell_volume                     1712.7(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
;
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      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe AED2 4-circle'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3178
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.523
_diffrn_reflns_theta_min         2.050
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.607
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+3.2342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                2606
_reflns_number_total             3178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5369sup1.cif
_cod_data_source_block           II
_cod_database_code               2242043
_shelx_hkl_checksum              43171
_shelx_res_checksum              98343
_shelxl_version_number           2014/6
_cod_database_fobs_code 2242043