Poly[dipotassium [(μ6-2,2′,2′′,2′′′-{[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(sulfanediyl)}tetraacetato)disilver(I)] 5.2-hydrate]
Pacifico, Jessica; Stoeckli-Evans, Helen; IUCrData 7 (2022) x220077–; doi:10.1107/S2414314622000773

data_1566249
_publ_section_title
;
 Poly[dipotassium
 [(\m6-2,2&#x2032;,2&#x2032;&#x2032;,2&#x2032;&#x2032;&#x2032;-{[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(sulfanediyl)}tetraacetato)disilver(I)]
 5.2-hydrate]
;
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x220077
_journal_paper_doi               10.1107/S2414314622000773
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'K2 [Ag2 (C16 H16 N2 O8 S4)] 5.2H2 O'
_chemical_formula_moiety         '2(K +), C16 H16 Ag2 N2 O8 S4 2-, 5.2(H2 O)'
_chemical_formula_sum            'C16 H26.4 Ag2 K2 N2 O13.2 S4'
_chemical_formula_weight         880.17
_chemical_name_systematic
;Poly[dipotassium
[(\m~6~-2,2',2'',2'''-{[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(sulfanediyl)}tetraacetato)disilver(I)] 5.2-hydrate]
;
_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'
_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                 108.657(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.386(3)
_cell_length_b                   6.0085(7)
_cell_length_c                   17.843(3)
_cell_measurement_reflns_used    17882
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      1.62
_cell_volume                     1359.7(4)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015), PLATON (Spek, 2020) and
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       '\f + \w scans'
_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  0.0425
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9305
_diffrn_reflns_theta_full        24.826
_diffrn_reflns_theta_max         24.826
_diffrn_reflns_theta_min         2.431
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    2.115
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>MULABS</i>; Spek, 2020)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_description       rod
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.099
_refine_ls_extinction_coef       0.0058(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL2018/3; Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0335P)^2^+8.3123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                2088
_reflns_number_total             2316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            im4015sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H26.40 Ag2 K2 N2 O13.20 S4'
_cod_database_code               1566249
_cod_database_fobs_code          1566249
_shelx_estimated_absorpt_t_min   0.631
_shelx_estimated_absorpt_t_max   0.902
_shelx_hkl_checksum              4308
_shelx_res_checksum              80696