Silver-based coordination polymers assembled by dithioether ligands: potential antibacterial materials despite received ideas
Gaudillat, Quentin; Krupp, Anna; Zwingelstein, Thibaut; Humblot, Vincent; Strohman, Carsten; Jourdain, Isabelle; Knorr, Michael; Viau, Lydie; Dalton Transactions  (2023) –; doi:10.1039/D3DT00683B

data_7712868
_publ_section_title
;
 Silver-based coordination polymers assembled by dithioether ligands:
 potential antibacterial materials despite received ideas
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00683B
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H14 Ag2 N2 O6 S2'
_chemical_formula_sum            'C16 H14 Ag2 N2 O6 S2'
_chemical_formula_weight         610.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-01-23
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-23 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.200(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5968(6)
_cell_length_b                   8.2082(5)
_cell_length_c                   10.9599(6)
_cell_measurement_reflns_used    9304
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.65
_cell_volume                     953.09(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS with Photon 2'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            74051
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.273
_diffrn_reflns_theta_min         1.858
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'INCOATEC microfocus sealed tube, Iys 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_T_max  0.5676
_exptl_absorpt_correction_T_min  0.4452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1009 before and 0.0459 after correction.
The Ratio of minimum to maximum transmission is 0.7844.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.381
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.407
_refine_diff_density_min         -1.785
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         9215
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0048P)^2^+1.6041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0538
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8819
_reflns_number_total             9215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00683b2.cif
_cod_data_source_block           mo_b2364_0m
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7712868
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.709
_shelx_estimated_absorpt_t_min   0.432
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.56(5)
 0.44(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
;
_shelx_res_checksum              35209
_shelx_hkl_checksum              61600
_olex2_submission_special_instructions 'No special instructions were received'