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_7134711
_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            'C64 H54 Cu4 N2 O4 P4 S2'
_chemical_formula_weight         1357.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_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                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   18.910(4)
_cell_length_b                   21.160(4)
_cell_length_c                   14.440(3)
_cell_measurement_reflns_used    11692
_cell_measurement_temperature    77(2)
_cell_measurement_theta_max      0.705
_cell_measurement_theta_min      0.053
_cell_volume                     5778(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.1825
_diffrn_reflns_av_unetI/netI     0.1739
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46512
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        0.677
_diffrn_reflns_theta_max         0.705
_diffrn_reflns_theta_min         0.053
_diffrn_source                   'X FEG'
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef       1487(102)
_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   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         11692
_refine_ls_number_restraints     733
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.1372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1574P)^2^+6.9118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3296
_refine_ls_wR_factor_ref         0.3492
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                8964
_reflns_number_total             11692
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02594j2.cif
_cod_data_source_block           Cu4Aromatic
_cod_depositor_comments
'Adding full bibliography for 7134711--7134714.cif.'
_cod_database_code               7134711
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              70543
_shelx_hkl_checksum              85476