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_2242044
_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          '[Ag3 (N O3)3 (C28 H24 N6 S4)]'
_chemical_formula_moiety         'C28 H24 Ag3 N9 O9 S4'
_chemical_formula_sum            'C28 H24 Ag3 N9 O9 S4'
_chemical_formula_weight         1082.41
_chemical_name_systematic
Poly[[trinitrato{\m~6~-2,3,5,6-tetrakis[(pyridin-2-ylsulfanyl)methyl]pyrazine}trisilver(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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 96.607(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6319(9)
_cell_length_b                   16.2211(10)
_cell_length_c                   15.7201(11)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    223(2)
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_cell_measurement_theta_min      1.96
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_computing_cell_refinement
;
CELL in <i>IPDS-I</i> (Stoe & Cie, 1998)
;
_computing_data_collection
;
EXPOSE in <i>IPDS-I</i> (Stoe & Cie, 1998)
;
_computing_data_reduction
;
INTEGRATE in <i>IPDS-I</i> (Stoe & Cie, 1998)
;
_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      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '1 circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 1'
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_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13264
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.875
_diffrn_reflns_theta_min         1.959
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2009)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_description       needle
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.438
_refine_ls_extinction_coef       0.00014(3)
_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   0.755
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.755
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0179P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                1936
_reflns_number_total             3311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5369sup1.cif
_cod_data_source_block           III
_cod_database_code               2242044
_shelx_hkl_checksum              17705
_shelx_res_checksum              15946
_shelx_fab_checksum              40627
_shelxl_version_number           2014/6
_cod_database_fobs_code 2242044