Mechanochromic luminescence in copper nanoclusters: resolving structural transitions through microcrystal electron diffraction.
Nagar, Harshita; Duary, Subrata; Yadav, Vivek; Kini, Amoghavarsha Ramachandra; Antharjanam, Sudhadevi; Base, Tomas; Som, Anirban; Nannenga, Brent L.; Pradeep, Thalappil; Chemical communications (Cambridge, England) 61 (2025) 10764–10767; doi:10.1039/d5cc02594j

data_7134714
_publ_section_title
;
 Mechanochromic luminescence in copper nanoclusters: resolving structural
 transitions through microcrystal electron diffraction.
;
_journal_issue                   58
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10764
_journal_page_last               10767
_journal_paper_doi               10.1039/d5cc02594j
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C8 H44 B40 Cu4 S4'
_chemical_formula_weight         955.23
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-10-17 deposited with the CCDC.	2025-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(3)
_cell_formula_units_Z            3
_cell_length_a                   11.310(2)
_cell_length_b                   11.310(2)
_cell_length_c                   29.080(6)
_cell_measurement_reflns_used    7717
_cell_measurement_temperature    77(2)
_cell_measurement_theta_max      0.627
_cell_measurement_theta_min      0.058
_cell_volume                     3221.4(14)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      77(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ThermoFisher Scientific Krios G4 Cryo TEM'
_diffrn_measurement_method       'continuous rotation'
_diffrn_radiation_type           '300 KeV electron'
_diffrn_radiation_wavelength     0.0197
_diffrn_reflns_av_R_equivalents  0.1500
_diffrn_reflns_av_unetI/netI     0.1963
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7717
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        0.627
_diffrn_reflns_theta_max         0.627
_diffrn_reflns_theta_min         0.058
_diffrn_source                   'X FEG'
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef       505(72)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3080
_refine_ls_number_restraints     584
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1890
_refine_ls_R_factor_gt           0.1278
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3409
_refine_ls_wR_factor_ref         0.3780
_reflns_Friedel_coverage         0.706
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                1568
_reflns_number_total             3080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02594j2.cif
_cod_data_source_block           Cu4oCBT
_cod_depositor_comments
'Adding full bibliography for 7134711--7134714.cif.'
_cod_original_cell_volume        3221.4(13)
_cod_database_code               7134714
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              98048
_shelx_hkl_checksum              55347