Assembly of Atomically Precise Silver Nanoclusters into Nanocluster-Based Frameworks.
Alhilaly, Mohammad J.; Huang, Ren-Wu; Naphade, Rounak; Alamer, Badriah; Hedhili, Mohamed Nejib; Emwas, Abdul-Hamid; Maity, Partha; Yin, Jun; Shkurenko, Aleksander; Mohammed, Omar F.; Eddaoudi, Mohamed; Bakr, Osman M.; Journal of the American Chemical Society 141 (2019) 9585–9592; doi:10.1021/jacs.9b02486

data_4127434
_publ_section_title
;
 Assembly of Atomically Precise Silver Nanoclusters into Nanocluster-Based
 Frameworks.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9585
_journal_page_last               9592
_journal_paper_doi               10.1021/jacs.9b02486
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C65 H95 Ag14 Cl F15 N5 O11 S8, 2(C3 H7 N O)'
_chemical_formula_sum            'C71 H109 Ag14 Cl F15 N7 O13 S8'
_chemical_formula_weight         3355.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                76.925(2)
_cell_angle_beta                 88.638(2)
_cell_angle_gamma                61.957(2)
_cell_formula_units_Z            2
_cell_length_a                   14.871(1)
_cell_length_b                   15.265(1)
_cell_length_c                   31.209(3)
_cell_measurement_reflns_used    9568
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.68
_cell_volume                     6062.6(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON-II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            93317
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.019
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.434
_exptl_absorpt_correction_T_max  0.0805
_exptl_absorpt_correction_T_min  0.0433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1210 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.5379.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_description       rod
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.613
_refine_diff_density_min         -2.477
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1625
_refine_ls_number_reflns         25630
_refine_ls_number_restraints     1119
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0458P)^2^+50.2576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21965
_reflns_number_total             25630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b02486_si_003.cif
_cod_data_source_block           Ag14_2D
_cod_original_cell_volume        6062.3(8)
_cod_database_code               4127434
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.474
_shelx_estimated_absorpt_t_max   0.759
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              81606
_shelx_hkl_checksum              24988
_shelx_fab_checksum              49919