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#$Date: 2020-03-14 08:02:46 +0200 (Sat, 14 Mar 2020) $
#$Revision: 249387 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/33/2243317.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243317
loop_
_publ_author_name
'Assoumatine, Tokouré'
'Stoeckli-Evans, Helen'
_publ_section_title
;
 Silver(I) nitrate two-dimensional coordination polymers of two new
 pyrazinethiophane ligands:
 5,7-dihydro-1H,3H-dithieno[3,4-b:3',4'-e]pyrazine
 and
 3,4,8,10,11,13-hexahydro-1H,6H-bis([1,4]dithiocino)[6,7-b:6',7'-e]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) (C8 H8 N2 S2)]'
_chemical_formula_moiety         'C8 H8 N2 S2'
_chemical_formula_sum            'C8 H8 N2 S2'
_chemical_formula_weight         196.28
_chemical_name_systematic
Poly[(μ-5,7-dihydro-1H,3H-dithieno[3,4-b;3',4'-e]pyrazine-κ²S:S')(μ-nitrato-κ²O:O')silver(I)]
_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'
_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                 95.780(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.1027(4)
_cell_length_b                   12.1789(18)
_cell_length_c                   8.1014(8)
_cell_measurement_reflns_used    3541
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      3.05
_cell_volume                     402.74(8)
_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 et al.,  2020)
;
_computing_publication_material
;
SHELXL-2018/3 (Sheldrick, 2015), PLATON (Spek, 2020) and
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'image plate'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '1 circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       'φ 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  0.1590
_diffrn_reflns_av_unetI/netI     0.0983
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3025
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.748
_diffrn_reflns_theta_min         3.031
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       rod
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0736
_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/[σ²(Fo²)+(0.1296P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                590
_reflns_number_total             744
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lh5951sup1.cif
_cod_data_source_block           L1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243317
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.943
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.1126(2) 0.62437(7) 0.34804(9) 0.0363(5) Uani d 1 . .
N N1 0.4717(8) 0.3945(2) 0.0713(4) 0.0320(7) Uani d 1 . .
C C1 0.3670(8) 0.4860(3) 0.1411(3) 0.0296(9) Uani d 1 . .
C C2 0.3971(9) 0.5902(3) 0.0708(4) 0.0303(8) Uani d 1 . .
C C3 0.2147(9) 0.4824(3) 0.3009(3) 0.0341(9) Uani d 1 . .
H H3A 0.368695 0.451919 0.389472 0.041 Uiso calc 1 . .
H H3B 0.016898 0.436835 0.289632 0.041 Uiso calc 1 . .
C C4 0.2721(10) 0.6844(3) 0.1673(4) 0.0356(9) Uani d 1 . .
H H4A 0.098963 0.724060 0.099563 0.043 Uiso calc 1 . .
H H4B 0.450057 0.735867 0.201262 0.043 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 S1 C3 . . 95.95(14) ?
C2 N1 C1 3_665 . 115.0(3) ?
N1 C1 C2 . . 122.5(3) ?
N1 C1 C3 . . 121.4(3) ?
C2 C1 C3 . . 116.1(3) ?
N1 C2 C1 3_665 . 122.5(3) ?
N1 C2 C4 3_665 . 122.0(3) ?
C1 C2 C4 . . 115.5(3) ?
C1 C3 S1 . . 106.1(2) ?
C1 C3 H3A . . 110.5 ?
S1 C3 H3A . . 110.5 ?
C1 C3 H3B . . 110.5 ?
S1 C3 H3B . . 110.5 ?
H3A C3 H3B . . 108.7 ?
C2 C4 S1 . . 106.3(2) ?
C2 C4 H4A . . 110.5 ?
S1 C4 H4A . . 110.5 ?
C2 C4 H4B . . 110.5 ?
S1 C4 H4B . . 110.5 ?
H4A C4 H4B . . 108.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C4 . 1.817(4) ?
S1 C3 . 1.828(3) ?
N1 C2 3_665 1.332(4) ?
N1 C1 . 1.340(4) ?
C1 C2 . 1.401(5) ?
C1 C3 . 1.494(4) ?
C2 C4 . 1.507(5) ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 N1 C1 C2 3_665 . . . -0.8(5) ?
C2 N1 C1 C3 3_665 . . . -179.9(3) ?
N1 C1 C2 N1 . . . 3_665 0.8(6) ?
C3 C1 C2 N1 . . . 3_665 180.0(3) ?
N1 C1 C2 C4 . . . . -178.9(3) ?
C3 C1 C2 C4 . . . . 0.3(5) ?
N1 C1 C3 S1 . . . . 179.8(3) ?
C2 C1 C3 S1 . . . . 0.7(4) ?
C4 S1 C3 C1 . . . . -1.1(3) ?
N1 C2 C4 S1 3_665 . . . 179.2(3) ?
C1 C2 C4 S1 . . . . -1.0(4) ?
C3 S1 C4 C2 . . . . 1.2(3) ?

_cod_database_fobs_code 2243317
