Rational synthesis, structural characterization, theoretical studies, antibacterial activity and selective dye absorption of new silver coordination polymers generated from a flexible bis (imidazole-2-thione) ligand
Beheshti, Azizolla; Panahi, Fatemeh; Soleymani-Babadi, Susan; Mayer, Peter; Lipkowski, Janusz; Motamedi, Hossein; Samiee, Sepideh; Inorganica Chimica Acta 504 (2020) 119406–; doi:10.1016/j.ica.2019.119406

data_1565260
_publ_section_title
;
 Rational synthesis, structural characterization, theoretical studies,
 antibacterial activity and selective dye absorption of new silver
 coordination polymers generated from a flexible bis (imidazole-2-thione)
 ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119406
_journal_paper_doi               10.1016/j.ica.2019.119406
_journal_volume                  504
_journal_year                    2020
_chemical_formula_moiety         'C13 H20 Ag2 N6 O6 S2'
_chemical_formula_sum            'C13 H20 Ag2 N6 O6 S2'
_chemical_formula_weight         636.21
_chemical_name_common            AB111
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_audit_author_name               'P. Mayer'
_audit_block_code                Ag_C13H20N4S2_NO3_wo011_beheshti
_audit_creation_date             2018-02-02
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 96.025(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6253(3)
_cell_length_b                   23.2190(9)
_cell_length_c                   11.6962(4)
_cell_measurement_reflns_used    2927
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.5030
_cell_measurement_theta_min      4.3030
_cell_volume                     2059.39(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement
;
Sheldrick, G. M. (2008).
<i>Acta Cryst.</i> A<b>64</b>, 112--122.
;
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -12.00  15.00   1.00   16.50    --  -20.29 -99.00  60.00   27
  2  \w     -7.00  24.00   1.00   16.50    --  -20.29 -99.00-180.00   31
  3  \w    -48.00  44.00   1.00   16.50    --   21.54 -57.00 150.00   92
  4  \w     -2.00  90.00   1.00   16.50    --   21.54  57.00  60.00   92
  5  \w    -49.00  45.00   1.00   16.50    --   21.54 -57.00 -90.00   94
;
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Oxford XCalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0316642000
_diffrn_orient_matrix_UB_12      -0.0016460000
_diffrn_orient_matrix_UB_13      0.0548047000
_diffrn_orient_matrix_UB_21      -0.0384438000
_diffrn_orient_matrix_UB_22      0.0276974000
_diffrn_orient_matrix_UB_23      -0.0084546000
_diffrn_orient_matrix_UB_31      -0.0791793000
_diffrn_orient_matrix_UB_32      -0.0127645000
_diffrn_orient_matrix_UB_33      -0.0253945000
_diffrn_radiation_collimation    '0.5 mm collimator'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6081
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         4.277
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           40_mA
_diffrn_source_power             2.00_kW
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50_kV
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.64(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0200P)^2^+1.1165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0567
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                3163
_reflns_number_total             3356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-504-119406.cif
_cod_data_source_block           wo011
_cod_original_cell_volume        2059.40(13)
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               1565260
_shelx_estimated_absorpt_t_min   0.645
_shelx_estimated_absorpt_t_max   0.838
_shelxl_version_number           2014-3