Structure and electrical properties of a one-dimensional polymeric silver thiosaccharinate complex with argentophilic interactions
Dennehy, Mariana; Amo-Ochoa, Pilar; Freire, Eleonora; Suárez, Sebastián; Halac, Emilia; Baggio, Ricardo; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618000128

data_2020945
_publ_section_title
;
 Structure and electrical properties of a one-dimensional polymeric silver
 thiosaccharinate complex with argentophilic interactions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618000128
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Ag4 (C7 H4 N O2 S2)4 (C13 H14 N2) (H2 O)], 0.5C2 H6 O S'
_chemical_formula_moiety         'C41 H32 Ag4 N6 O9 S8, 0.5(C2 H6 O S) '
_chemical_formula_sum            'C42 H35 Ag4 N6 O9.5 S8.5'
_chemical_formula_weight         1479.75
_chemical_name_systematic
;<i>catena</i>-Poly[[[aquatetrakis(\m~3~-1,1-dioxo-1,2-benzisothiazole-3-thiolato-\k^3^<i>N</i>:<i>S</i>^3^:<i>S</i>^3^)tetrasilver(I)]-\m~2~-4,4'-(propane-1,3-dyl)dipyridine-\k^2^<i>N</i>:<i>N</i>']
dimethyl sulfoxide hemisolvate]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                81.074(3)
_cell_angle_beta                 79.523(3)
_cell_angle_gamma                73.152(3)
_cell_formula_units_Z            2
_cell_length_a                   13.7710(4)
_cell_length_b                   13.9822(4)
_cell_length_c                   14.7181(5)
_cell_measurement_reflns_used    6300
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.0700
_cell_measurement_theta_min      3.6380
_cell_volume                     2651.24(15)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 16.0604
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26030
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         29.006
_diffrn_reflns_theta_min         3.030
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.850
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         11551
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0606P)^2^+6.6052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                7060
_reflns_number_total             11551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3149sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2651.23(15)
_cod_original_formula_sum        'C42 H35 Ag4 N6 O9.50 S8.50'
_cod_database_code               2020945
_shelx_hkl_checksum              39630
_shelx_res_checksum              47464
_cod_database_fobs_code 2020945