Construction of a homologous series of metal nanoclusters and implications for structure-activity correlations.
Li, Qinzhen; Jiang, Tingting; Yang, Sha; Chai, Jinsong; Yu, Haizhu; Zhu, Manzhou; Chemical science 16 (2025) 19669–19676; doi:10.1039/d5sc06282a

data_1575828
_publ_section_title
;
 Construction of a homologous series of metal nanoclusters and
 implications for structure-activity correlations.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              19669
_journal_page_last               19676
_journal_paper_doi               10.1039/d5sc06282a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'Cu4 S2.08 Se1.919 Ti'
_chemical_formula_weight         520.3
_space_group_IT_number           215
_space_group_name_Hall           'P -4 2 3'
_space_group_name_H-M_alt        'P -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      215
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 3 m'
_audit_block_doi                 10.25505/fiz.icsd.cc2jl5gs
_audit_update_record
;
2024-03-16 deposited with the CCDC.	2025-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.52510(10)
_cell_length_b                   5.52510(10)
_cell_length_c                   5.52510(10)
_cell_measurement_reflns_used    358
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.36
_cell_measurement_theta_min      3.69
_cell_volume                     168.663(5)
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Photon II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            621
_diffrn_reflns_theta_full        34.61
_diffrn_reflns_theta_max         34.61
_diffrn_reflns_theta_min         5.22
_exptl_absorpt_coefficient_mu    24.409
_exptl_absorpt_correction_T_max  0.5440
_exptl_absorpt_correction_T_min  0.5440
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.1222
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             237
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.38
_refine_ls_abs_structure_details '  63 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       370(160)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.75
_refine_ls_goodness_of_fit_ref   1.67
_refine_ls_number_constraints    3
_refine_ls_number_parameters     14
_refine_ls_number_reflns         163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.0363
_refine_ls_shift/su_mean         0.0135
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                142
_reflns_number_total             163
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5sc06282a2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 

 Adding full bibliography for 1575828--1575830.cif.
;
_cod_original_sg_symbol_Hall     'P -4;2;3'
_cod_original_formula_sum        'Cu4 S2.08 Se1.919 Ti1'
_cod_database_code               1575828