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_1576190
_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
'C105 H168 Ag21 Cd7 N23 O48, 2(N O3), 2(Cl), 14(H2 O)'
_chemical_formula_sum            'C105 H196 Ag21 Cd7 Cl2 N25 O68'
_chemical_formula_weight         6019.84
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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                82.1064(17)
_cell_angle_beta                 83.9496(15)
_cell_angle_gamma                66.522(2)
_cell_formula_units_Z            2
_cell_length_a                   18.1446(3)
_cell_length_b                   20.6260(5)
_cell_length_c                   24.4140(4)
_cell_measurement_reflns_used    29243
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      75.11
_cell_measurement_theta_min      4.18
_cell_volume                     8288.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1252
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            96857
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    27.503
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       oblong
_exptl_crystal_F_000             5804
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.267
_refine_diff_density_min         -2.221
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2079
_refine_ls_number_reflns         28047
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.1037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+240.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2641
_refine_ls_wR_factor_ref         0.2842
_reflns_number_gt                19294
_reflns_number_total             28047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5sc04963f3.cif
_cod_data_source_block           zz-lbl-20250310-24-11-2-9-cd-cl-ag_auto
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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_database_code               1576190