An atomically precise all-tert-butylethynide-protected Ag<sub>51</sub> superatom nanocluster with color tunability.
Duan, Guang-Xiong; Tian, Lin; Wen, Jun-Bo; Li, Lan-Yun; Xie, Yun-Peng; Lu, Xing; Nanoscale 10 (2018) 18915–18919; doi:10.1039/c8nr06399k

data_1549977
_publ_section_title
;
 An atomically precise all-tert-butylethynide-protected Ag<sub>51</sub>
 superatom nanocluster with color tunability.
;
_journal_issue                   40
_journal_name_full               Nanoscale
_journal_page_first              18915
_journal_page_last               18919
_journal_paper_doi               10.1039/c8nr06399k
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C192 H288 Ag51.08 O0'
_chemical_formula_weight         8105.82
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-07-20 deposited with the CCDC.
2018-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                100.446(2)
_cell_angle_beta                 113.716(2)
_cell_angle_gamma                102.272(2)
_cell_formula_units_Z            1
_cell_length_a                   19.4375(12)
_cell_length_b                   19.5121(11)
_cell_length_c                   19.5367(13)
_cell_measurement_reflns_used    9024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.579
_cell_measurement_theta_min      2.192
_cell_volume                     6327.2(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD MX300-HE'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6525
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78441
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        24.742
_diffrn_reflns_theta_max         24.742
_diffrn_reflns_theta_min         2.049
_diffrn_source                   'SSRF, Beamline B17B'
_exptl_absorpt_coefficient_mu    3.036
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3841
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         5.680
_refine_diff_density_min         -4.700
_refine_diff_density_rms         0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1394
_refine_ls_number_reflns         20535
_refine_ls_number_restraints     551
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.1318
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1195P)^2^+491.9263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3098
_refine_ls_wR_factor_ref         0.3329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16771
_reflns_number_total             20535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nr06399k2.cif
_cod_data_source_block           11_a
_cod_depositor_comments          'Adding full bibliography for 1549977.cif.'
_cod_database_code               1549977
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              1169
_shelx_hkl_checksum              69746