Elaborate Design of Ag<sub>8</sub>Au<sub>10</sub> Cluster [2]Catenane Phosphors for High-Efficiency Light-Emitting Devices.
Huang, Ya-Zi; Shi, Lin-Xi; Wang, Jin-Yun; Su, Hai-Feng; Chen, Zhong-Ning; ACS applied materials & interfaces 12 (2020) 57264–57270; doi:10.1021/acsami.0c17091

data_4518316
_publ_section_title
;
 Elaborate Design of Ag<sub>8</sub>Au<sub>10</sub> Cluster [2]Catenane
 Phosphors for High-Efficiency Light-Emitting Devices.
;
_journal_issue                   51
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              57264
_journal_page_last               57270
_journal_paper_doi               10.1021/acsami.0c17091
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C336 H304 Ag8 Au10 Cl2 N8 O8 P8'
_chemical_formula_weight         7733.14
_space_group_crystal_system      tetragonal
_space_group_IT_number           89
_space_group_name_Hall           'P 4 2'
_space_group_name_H-M_alt        'P 4 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.5381(12)
_cell_length_b                   40.5381(12)
_cell_length_c                   24.2982(6)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.25
_cell_volume                     39930.1(19)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_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  0.0373
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            106419
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.377
_diffrn_reflns_theta_min         2.235
_exptl_absorpt_coefficient_mu    4.129
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5958
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             15040
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
The unit cell contains solvents molecules and eight ClO4- anions which have been treated as 
a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         5.705
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.494(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1595
_refine_ls_number_reflns         40698
_refine_ls_number_restraints     761
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                31797
_reflns_number_total             40698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c17091_si_003.cif
_cod_data_source_block           PPH3
_cod_depositor_comments
'Adding full bibliography for 4518314--4518316.cif.'
_cod_original_cell_volume        39930(3)
_cod_database_code               4518316
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.683
_shelx_estimated_absorpt_t_max   0.734
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              56299
_shelx_hkl_checksum              30637
_shelx_fab_checksum              15146