Multicolor photoluminescence of Cu<sub>14</sub> clusters modulated using surface ligands.
Jana, Arijit; Duary, Subrata; Das, Amitabha; Kini, Amoghavarsha Ramachandra; Acharya, Swetashree; Machacek, Jan; Pathak, Biswarup; Base, Tomas; Pradeep, Thalappil; Chemical science 15 (2024) 13741–13752; doi:10.1039/d4sc01566e

data_1572214
_publ_section_title
;
 Multicolor photoluminescence of Cu<sub>14</sub> clusters modulated using
 surface ligands.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              13741
_journal_page_last               13752
_journal_paper_doi               10.1039/d4sc01566e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C30 H102 B60 Cu14 N6 O8 S12 [+ solvent]'
_chemical_formula_sum            'C30 H102 B60 Cu14 N6 O8 S12'
_chemical_formula_weight         2598.05
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   19.5323(4)
_cell_length_b                   19.5323(4)
_cell_length_c                   29.2601(6)
_cell_measurement_reflns_used    8690
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.95
_cell_volume                     9667.5(3)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48536
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.262
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.4708
_exptl_absorpt_correction_T_min  0.1730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       block
_exptl_crystal_F_000             3858
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3786
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+63.5392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2596
_reflns_number_total             3786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01566e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1572214.cif.'
_cod_original_cell_volume        9667.5(4)
_cod_database_code               1572214
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.564
_shelx_estimated_absorpt_t_max   0.636
_shelx_res_checksum              56006
_shelx_hkl_checksum              25777
_shelx_fab_checksum              91441