Silver(I) nitrate two-dimensional coordination polymers of two new pyrazinethiophane ligands: 5,7-dihydro-1<i>H</i>,3<i>H</i>-dithieno[3,4-<i>b</i>:3',4'-<i>e</i>]pyrazine and 3,4,8,10,11,13-hexahydro-1<i>H</i>,6<i>H</i>-bis([1,4]dithiocino)[6,7-<i>b</i>:6',7'-<i>e</i>]pyrazine
Assoumatine, Tokouré; Stoeckli-Evans, Helen; Acta Crystallographica Section E 76 (2020) 539–546; doi:10.1107/S205698902000362X

data_2243318
_publ_section_title
;
 Silver(I) nitrate two-dimensional coordination polymers of two new
 pyrazinethiophane ligands:
 5,7-dihydro-1<i>H</i>,3<i>H</i>-dithieno[3,4-<i>b</i>:3',4'-<i>e</i>]pyrazine
 and
 3,4,8,10,11,13-hexahydro-1<i>H</i>,6<i>H</i>-bis([1,4]dithiocino)[6,7-<i>b</i>:6',7'-<i>e</i>]pyrazine
;
_journal_coeditor_code           LH5951
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              539
_journal_page_last               546
_journal_paper_doi               10.1107/S205698902000362X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ag (N O3) (C12 H16 N2 S4)]'
_chemical_formula_moiety         'C12 H16 N2 S4'
_chemical_formula_sum            'C12 H16 N2 S4'
_chemical_formula_weight         316.51
_chemical_name_systematic
Poly[[\m~3~3,4,8,10,11,13-hexahydro-1<i>H</i>,6<i>H</i>-bis([1,4]dithiocino)[6,7-<i>b</i>;6',7'-<i>e</i>]pyrazine-\k^3^<i>S</i>:<i>S</i>':<i>S</i>''](nitrato-\k<i>O</i>)silver(I)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1618(18)
_cell_length_b                   7.0585(5)
_cell_length_c                   9.5057(7)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      3.04
_cell_volume                     1415.55(19)
_computing_cell_refinement
;
CELL in IPDS1 (Stoe & Cie, 1998)
;
_computing_data_collection
;
EXPOSE in IPDS1 (Stoe & Cie, 1998)
;
_computing_data_reduction
;
INTEGRATE in IPDS1 (Stoe & Cie, 1998)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL-2018/3</i> (Sheldrick, 2015), PLATON (Spek, 2020) and
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL-2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'image plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_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  0.0292
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5086
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.903
_diffrn_reflns_theta_min         3.043
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       colourless
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0427P)^2^+0.4610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                1174
_reflns_number_total             1367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5951sup1.cif
_cod_data_source_block           L2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243318
_cod_database_fobs_code          2243318
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.937
_shelx_hkl_checksum              44017
_shelx_res_checksum              64894