Synthesis and characterization of a nanocluster-based silver(i) tert-butylethynide compound with a large second-harmonic generation response.
Hu, Ting; Hu, Chunli; Li, Yuhang; Meng, Lingyi; Xie, Yiming; Liao, Mingyue; Zhong, Guiming; Lu, Can-Zhong; Nanoscale 12 (2020) 11847–11857; doi:10.1039/d0nr03364b

data_1558095
_publ_section_title
;
 Synthesis and characterization of a nanocluster-based silver(i)
 tert-butylethynide compound with a large second-harmonic generation
 response.
;
_journal_issue                   22
_journal_name_full               Nanoscale
_journal_page_first              11847
_journal_page_last               11857
_journal_paper_doi               10.1039/d0nr03364b
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C24 H54 Ag6 O46 S6 Si W12'
_chemical_formula_weight         4152.54
_chemical_name_common            '[(tBuC?CAg)2(Ag4SiW12O40)(DMSO)6]'
_chemical_name_systematic        '[(tBuC?CAg)2(Ag4SiW12O40)(DMSO)6]'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc23rxjb
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-10-15 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.1669(7)
_cell_length_b                   18.3273(4)
_cell_length_c                   13.8912(2)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.63
_cell_measurement_theta_min      2.77
_cell_volume                     6916.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0954
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            264211
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.276
_diffrn_reflns_theta_min         2.222
_exptl_absorpt_coefficient_mu    21.807
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    3.988
_exptl_crystal_description       block
_exptl_crystal_F_000             7384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.077
_exptl_transmission_factor_max   0.7466
_exptl_transmission_factor_min   0.2788
_refine_diff_density_max         3.016
_refine_diff_density_min         -2.986
_refine_diff_density_rms         0.327
_refine_ls_abs_structure_details
;
 Flack x determined using 10210 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         26590
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0195P)^2^+55.5441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                23757
_reflns_number_total             26590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr03364b2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 1558095.cif.'
_cod_database_code               1558095
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.051
_shelx_estimated_absorpt_t_max   0.285
_shelx_res_checksum              22381