The geometric and electronic structures of a Ag<sub>13</sub>Cu<sub>10</sub>(SAdm)<sub>12</sub>X<sub>3</sub> nanocluster.
Bao, Yizheng; Wu, Xiaohang; Gao, Hongjie; Zhou, Manman; Chen, Shuang; Jin, Shan; Yu, Haizhu; Zhu, Manzhou; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17164–17168; doi:10.1039/d0dt03638b

data_7705802
_publ_section_title
;
 The geometric and electronic structures of a
 Ag<sub>13</sub>Cu<sub>10</sub>(SAdm)<sub>12</sub>X<sub>3</sub>
 nanocluster.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17164
_journal_page_last               17168
_journal_paper_doi               10.1039/d0dt03638b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C120 H180 Ag13 Cu10 S12'
_chemical_formula_sum            'C120 H180 Ag13 Cu10 S12'
_chemical_formula_weight         4045.06
_space_group_crystal_system      cubic
_space_group_IT_number           228
_space_group_name_Hall           '-F 4ud 2vw 3'
_space_group_name_H-M_alt        'F d -3 c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-25 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   41.4111(11)
_cell_length_b                   41.4111(11)
_cell_length_c                   41.4111(11)
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.45
_cell_volume                     71015(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            227561
_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         28.335
_diffrn_reflns_theta_min         1.967
_exptl_absorpt_coefficient_mu    2.739
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       block
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_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3703
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0307
_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^)+(0.06P)^2^+1.88P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2265
_reflns_number_total             3703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03638b2.cif
_cod_data_source_block           zzz
_cod_depositor_comments          'Adding full bibliography for 7705802.cif.'
_cod_original_cell_volume        71015(6)
_cod_original_sg_symbol_Hall     '-F 4cvw 2vw 3'
_cod_original_sg_symbol_H-M      'F d -3 c'
_cod_database_code               7705802
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.610
_shelx_estimated_absorpt_t_max   0.610
_shelx_res_checksum              58346