Template-Assisted Alloying of Atom-Precise Silver Nanocluster: A New Approach to Generate Cluster Functionality
Mandal, Sukhendu; Biswas, Sourav; Das, Anish Kumar; Manna, Surya Sekhar; Pathak, Biswarup; Chemical Science  (2022) –; doi:10.1039/D2SC04390D

data_1567594
_publ_section_title
;
 Template-Assisted Alloying of Atom-Precise Silver Nanocluster: A New
 Approach to Generate Cluster Functionality
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC04390D
_journal_year                    2022
_chemical_formula_sum            'C69 H118 Ag20 Cu0 F24 N4 O24 S10'
_chemical_formula_weight         4321.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-04 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.798(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4136(17)
_cell_length_b                   30.794(3)
_cell_length_c                   28.051(3)
_cell_measurement_reflns_used    188717
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.416
_cell_measurement_theta_min      0.998
_cell_volume                     12930(2)
_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  'WINZX (Farrugia, 2014) and PLATON(Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.1480
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            188717
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.416
_diffrn_reflns_theta_min         0.998
_exptl_absorpt_coefficient_mu    3.201
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_description       block
_exptl_crystal_F_000             8272
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.048
_refine_diff_density_max         4.030
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       0.00030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1338
_refine_ls_number_reflns         32294
_refine_ls_number_restraints     1580
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.2141
_refine_ls_R_factor_gt           0.0938
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1203P)^2^+150.7932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13751
_reflns_number_total             32294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04390d1.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567594
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.862
_shelx_res_checksum              83275
_shelx_hkl_checksum              7236