Silver Clusters as Robust Nodes and π‒Activation Sites for the Construction of Heterogeneous Catalysts for the Cycloaddition of Propargylamines
Chang, Zhiduo; Jing, Xu; He, Cheng; Liu, Xin; Duan, Chunying; ACS Catalysis 8 (2018) 1384–; doi:10.1021/acscatal.7b02844

data_4514368
_publ_section_title
;
 Silver Clusters as Robust Nodes and \p--Activation Sites for the
 Construction of Heterogeneous Catalysts for the Cycloaddition of
 Propargylamines
;
_journal_issue                   2
_journal_name_full               'ACS Catalysis'
_journal_page_first              1384
_journal_paper_doi               10.1021/acscatal.7b02844
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C120 H162 Ag8 F0 N60 O18 S13'
_chemical_formula_weight         4012.84
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-12-30 # Formatted by publCIF

;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.835(11)
_cell_length_b                   35.835(11)
_cell_length_c                   35.835(11)
_cell_measurement_reflns_used    9370
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      14.77
_cell_measurement_theta_min      2.27
_cell_volume                     46017(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_av_sigmaI/netI    0.1630
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            189473
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8120
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_platon_squeeze_details
;
;
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         12001
_refine_ls_number_restraints     604
_refine_ls_restrained_S_all      1.531
_refine_ls_R_factor_all          0.2806
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.1500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2249
_refine_ls_wR_factor_ref         0.2409
_reflns_number_gt                2492
_reflns_number_total             12001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs7b02844_si_003.cif
_cod_data_source_block           ag8
_cod_depositor_comments
'Adding full bibliography for 4514366--4514368.cif.'
_cod_original_cell_volume        46018(24)
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               4514368
_publcif_datablock.id            {a852543b-5d75-4bc3-9ed1-d55b92182355}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;