Atom-precise Modification of Silver(I) Thiolate Cluster by Shell Ligand Substitution: A New Approach to Generation of Cluster Functionality and Chirality.
Li, Si; Du, Xiang-Sha; Li, Bing; Wang, Jia-Yin; Li, Guo-Ping; Gao, Guang-Gang; Zang, Shuang-Quan; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b12136

data_4126962
_publ_section_title
;
 Atom-precise Modification of Silver(I) Thiolate Cluster by Shell Ligand
 Substitution: A New Approach to Generation of Cluster Functionality and
 Chirality.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b12136
_journal_year                    2017
_chemical_formula_sum            'C112 H231.1 Ag44 N23 O59 S20'
_chemical_formula_weight         8231.76
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.131(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.4435(6)
_cell_length_b                   18.6729(4)
_cell_length_c                   26.5311(6)
_cell_measurement_reflns_used    38909
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.7000
_cell_measurement_theta_min      1.9760
_cell_volume                     12275.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            139254
_diffrn_reflns_point_group_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.936
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_description       block
_exptl_crystal_F_000             7848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.869
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details
;
 Flack x determined using 14338 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.113(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2499
_refine_ls_number_reflns         39814
_refine_ls_number_restraints     744
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+125.1685P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.814
_reflns_Friedel_fraction_max     0.836
_reflns_number_gt                35269
_reflns_number_total             39814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b12136_si_006.cif
_cod_data_source_block           hy1_sq
_cod_original_formula_sum        'C112 H231.10 Ag44 N23 O59 S20'
_cod_database_code               4126962
_shelxl_version_number           2013-2
_shelx_res_checksum              27750
_shelx_hkl_checksum              16519
_platon_squeeze_void_probe_radius 1.20