One-Dimensional Silver-Thiolate Cluster-Assembly: Effect of Argentophilic Interactions on Excited-State Dynamics.
Das, Anish Kumar; Maity, Subarna; Sengupta, Turbasu; Bista, Dinesh; Reber, Arthur C.; Patra, Amitava; Khanna, Shiv N.; Mandal, Sukhendu; The journal of physical chemistry letters  (2021) 2154–2159; doi:10.1021/acs.jpclett.0c03728

data_8000482
_publ_section_title
;
 One-Dimensional Silver-Thiolate Cluster-Assembly: Effect of Argentophilic
 Interactions on Excited-State Dynamics.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              2154
_journal_page_last               2159
_journal_paper_doi               10.1021/acs.jpclett.0c03728
_journal_year                    2021
_chemical_formula_sum            'C40 H60 Ag4 S4'
_chemical_formula_weight         1100.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 116.776(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.026(4)
_cell_length_b                   6.5085(9)
_cell_length_c                   22.952(3)
_cell_measurement_reflns_used    3792
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.999
_cell_measurement_theta_min      3.040
_cell_volume                     3871.1(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'WINGX (Farrugia, 2014) and PLATON(Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23152
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.040
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_description       rod
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.721
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0220P)^2^+16.1875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3145
_reflns_number_total             3792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz0c03728_si_002.cif
_cod_data_source_block           AgAdS
_cod_original_cell_volume        3870.9(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8000482
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.689
_shelx_estimated_absorpt_t_max   0.926
_shelx_res_checksum              44879
_shelx_hkl_checksum              24875