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_2242042
_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          '[Ag (C12 H20 N2 S4] (N O3)'
_chemical_formula_moiety         'C12 H20 Ag N3 O3 S4'
_chemical_formula_sum            'C12 H20 Ag N3 O3 S4'
_chemical_formula_weight         490.42
_chemical_name_systematic
;
<i>catena</i>-Poly[[silver(I)-\m-2,3,5,6-tetrakis[(methylsulfanyl)\
methyl]pyrazine] nitrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 100.838(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.167(2)
_cell_length_b                   13.482(3)
_cell_length_c                   13.377(3)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.65
_cell_measurement_theta_min      14.05
_cell_volume                     1800.9(7)
_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 0.985
_diffrn_measured_fraction_theta_max 0.980
_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  0.0000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3318
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.567
_diffrn_reflns_theta_min         2.164
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.7887
_exptl_absorpt_correction_T_min  0.4571
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>ABST</i>; Spek, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.966
_refine_diff_density_min         -1.502
_refine_ls_extinction_coef       0.0035(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2016/6 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0974P)^2^+4.9525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                2857
_reflns_number_total             3318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5369sup1.cif
_cod_data_source_block           I
_cod_database_code               2242042
_shelx_hkl_checksum              32955
_shelx_res_checksum              63423
_cod_database_fobs_code 2242042