Alkynyl-protected silver nanoclusters featuring an anticuboctahedral kernel
Yuan, Shang-Fu; Li, Pei; Tang, Qing; Wan, Xian-Kai; Nan, Zi-Ang; Jiang, De-en; Wang, Quan-Ming; Nanoscale  (2017) –; doi:10.1039/C7NR02687K

data_1546258
_publ_section_title
;
 Alkynyl-protected silver nanoclusters featuring an anticuboctahedral
 kernel
;
_journal_name_full               Nanoscale
_journal_paper_doi               10.1039/C7NR02687K
_journal_year                    2017
_chemical_formula_sum            'C199 H154 Ag19 Cl10 F18 P6 Sb3'
_chemical_formula_weight         5842.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-25 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6377(2)
_cell_length_b                   25.6594(2)
_cell_length_c                   43.3649(5)
_cell_measurement_temperature    100(2)
_cell_volume                     19625.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            125278
_diffrn_reflns_theta_full        67.56
_diffrn_reflns_theta_max         67.56
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    20.299
_exptl_absorpt_correction_T_max  0.4973
_exptl_absorpt_correction_T_min  0.2360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple-blue
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11264
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.721
_refine_diff_density_min         -6.443
_refine_diff_density_rms         0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2138
_refine_ls_number_reflns         34905
_refine_ls_number_restraints     331
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0989P)^2^+620.2015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2337
_reflns_number_gt                28005
_reflns_number_total             34905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nr02687k2.cif
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1546258