α-Hydroxyalkynyl-protected copper(I) acetelyenediide nanoclusters with anion-dependent photoluminescence.
Yao, Jun-Fei; Zhao, Pei; Hu, Feng; Yang, Ya-Nan; Nan, Zi-Ang; Huang, Qiu-Qin; Li, Jing-Yu; Chen, Jian; Lei, Zhen; Wei, Qiao-Hua; Ehara, Masahiro; Wang, Quan-Ming; Nanoscale 17 (2025) 25289–25296; doi:10.1039/d5nr03301b

data_1576093
_publ_section_title
;
 &#x3b1;-Hydroxyalkynyl-protected copper(I) acetelyenediide nanoclusters
 with anion-dependent photoluminescence.
;
_journal_issue                   43
_journal_name_full               Nanoscale
_journal_page_first              25289
_journal_page_last               25296
_journal_paper_doi               10.1039/d5nr03301b
_journal_volume                  17
_journal_year                    2025
_chemical_formula_sum            'C222 H270 Cu17 F15 O30'
_chemical_formula_weight         4783.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-19 deposited with the CCDC.	2025-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.690(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.805(3)
_cell_length_b                   32.359(6)
_cell_length_c                   24.311(4)
_cell_measurement_reflns_used    220246
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      1.769
_cell_volume                     12523(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1262
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            220246
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.769
_exptl_absorpt_coefficient_mu    1.478
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       block
_exptl_crystal_F_000             4940
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.438
_refine_diff_density_min         -1.993
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details
;
 Flack x determined using 12434 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.178(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2587
_refine_ls_number_reflns         44059
_refine_ls_number_restraints     901
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1792P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2429
_refine_ls_wR_factor_ref         0.2587
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                33771
_reflns_number_total             44059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr03301b2.cif
_cod_data_source_block           Cu17
_cod_depositor_comments
'Adding full bibliography for 1576092--1576093.cif.'
_cod_original_cell_volume        12524(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1576093
_shelx_shelxl_version_number     2018/3
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              29804
_shelx_fab_checksum              26903