A chiral 3D silver(i)–benzenedithiolate coordination polymer exhibiting photoemission and non-linear optical response
Hawila, Saly; Abdallah, Ahmad; Rukemampunzi, Jean-Luc; Fateeva, Alexandra; Ledoux, Gilles; Debord, Régis; Paihlès, Stéphane; Guillou, Nathalie; Massuyeau, Florian; Gautier, Romain; Mesbah, Adel; Demessence, Aude; Chemical Communications  (2022) –; doi:10.1039/D2CC02114E

data_7130309
_publ_section_title
;
 A chiral 3D silver(i)--benzenedithiolate coordination polymer exhibiting
 photoemission and non-linear optical response
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02114E
_journal_year                    2022
_chemical_formula_moiety         'C6 H4 Ag2 S2'
_chemical_formula_sum            'C6 H4 Ag2 S2'
_chemical_formula_weight         355.96
_chemical_name_mineral           '[Ag2(BDT)]n'
_chemical_name_systematic        '[Ag2(1,3-benzenedithiolate)]n'
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_update_record
;
2022-04-04 deposited with the CCDC.	2022-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   12.88562(2)
_cell_length_b                   12.88562(2)
_cell_length_c                   12.88562(2)
_cell_measurement_temperature    293
_cell_volume                     2139.518(6)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  TOPAS
_computing_structure_solution    'TOPAS + FOX + EXPO'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Mythen Detector'
_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_radiation_type           'X-ray synchrotron'
_diffrn_radiation_wavelength     0.67122
_diffrn_source                   Synchrotron
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_description       polycristaline
_exptl_crystal_preparation       Luminescent
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        65.3052
_pd_meas_2theta_range_min        0.0012
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        60.55
_pd_proc_2theta_range_min        3.55
_pd_proc_ls_background_function  'Chebychev polynomial and two additional peaks'
_pd_proc_ls_profile_function
'Thomson-Cox-Hastings pseudo-Voigt convoluted with Finger et al function'
_pd_proc_ls_prof_R_factor        0.0341
_pd_proc_ls_prof_wR_factor       0.0343
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   3.81
_refine_ls_number_reflns         1448
_refine_ls_R_I_factor            0.0371
_cod_data_source_file            d2cc02114e2.cif
_cod_data_source_block           '[Ag2(BDT)]n'
_cod_original_cell_volume        2139.516(12)
_cod_original_sg_symbol_H-M      P213
_cod_database_code               7130309
_refine_ls_number_structural_parameters 23
_refine_ls_number_profile_parameters 25