A one-dimensional silver(I) coordination polymer based on 5-methyl-1,3,4-thiadiazol-2-amine and pyridine-2,3-dicarboxylate
Fu, Wei-Wei; Li, Juan; Liu, Shu-Ting; Zhao, Dan; Zhou, Xue; Tong, Yang; Acta Crystallographica Section C 73 (2017) 498–502; doi:10.1107/S2053229617007653

data_2020779
_publ_section_title
;
 A one-dimensional silver(I) coordination polymer based on
 5-methyl-1,3,4-thiadiazol-2-amine and pyridine-2,3-dicarboxylate
;
_journal_coeditor_code           LG3205
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              498
_journal_page_last               502
_journal_paper_doi               10.1107/S2053229617007653
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Ag2 (C7 H3 N O4) (C3 H5 N3 S)3], H2 O, C2 H6 O'
_chemical_formula_moiety         'C16 H18 Ag2 N10 O4 S3, H2 O, C2 H6 O'
_chemical_formula_sum            'C18 H26 Ag2 N10 O6 S3'
_chemical_formula_weight         790.38
_chemical_name_systematic
'<i>catena</i>-Poly[[silver(I)-(\m~2~-pyridine-2,3-dicarboxylato-\k^2^<i>N</i>:<i>O</i>^3^)-silver(I)-tris(\m~2~-5-methyl-1,3,4-thiodiazol-2-amine-\k^2^<i>N</i>:<i>N</i>')] monohydrate ethanol monosolvate]'
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.2210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3665(4)
_cell_length_b                   23.1277(11)
_cell_length_c                   13.5984(7)
_cell_measurement_reflns_used    8981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6099
_cell_measurement_theta_min      2.8377
_cell_volume                     2604.2(2)
_computing_cell_refinement
;
SMART (Bruker, 2012)
;
_computing_data_collection
;
SMART (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15594
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_min         1.751
_exptl_absorpt_coefficient_mu    1.802
_exptl_absorpt_correction_T_max  0.7276
_exptl_absorpt_correction_T_min  0.7053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.817
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5918
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0262P)^2^+4.0926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                5458
_reflns_number_total             5918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3205sup1.cif
_cod_data_source_block           I
_cod_database_code               2020779
_shelx_estimated_absorpt_t_min   0.694
_shelx_estimated_absorpt_t_max   0.739
_shelx_hkl_checksum              4224
_shelx_res_checksum              50967
_shelx_fab_checksum              78914
_cod_database_fobs_code 2020779