Light-induced access to a fluorescent Cd7Ag21 nanocluster from a halide-supported Cd8X nanocluster directed by a face-capping macrocyclic metalloligand
Lan, Biliu; Li, Ziling; Feng, Yanfang; Deng, Tao; Pan, Min; Zhang, Zhong; Chemical Science  (2025) –; doi:10.1039/D5SC04963F

data_1576189
_publ_section_title
;
 Light-induced access to a fluorescent Cd7Ag21 nanocluster from a
 halide-supported Cd8X nanocluster directed by a face-capping macrocyclic
 metalloligand
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC04963F
_journal_year                    2025
_chemical_formula_moiety
'2(C60 H96 Br Cd8 N12 O24), 3(Br4 Cd), 11(H2 O)'
_chemical_formula_sum            'C120 H214 Br14 Cd19 N24 O59'
_chemical_formula_weight         6191.49
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2025-06-14 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.6860(4)
_cell_length_b                   15.6860(4)
_cell_length_c                   123.421(2)
_cell_measurement_reflns_used    12017
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      74.29
_cell_measurement_theta_min      3.33
_cell_volume                     26299.3(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       144
_diffrn_reflns_limit_l_min       -100
_diffrn_reflns_number            33725
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    22.511
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       subrhombic
_exptl_crystal_F_000             17856
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.980
_refine_diff_density_min         -4.213
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+823.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                4827
_reflns_number_total             4995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5sc04963f3.cif
_cod_data_source_block           20230714-zz-23-7-5-w_auto
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        26299.2(10)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               1576189