Carborane-thiol protected copper nanoclusters: stimuli-responsive materials with tunable phosphorescence.
Jana, Arijit; Jash, Madhuri; Dar, Wakeel Ahmed; Roy, Jayoti; Chakraborty, Papri; Paramasivam, Ganesan; Lebedkin, Sergei; Kirakci, Kaplan; Manna, Sujan; Antharjanam, Sudhadevi; Machacek, Jan; Kucerakova, Monika; Ghosh, Sundargopal; Lang, Kamil; Kappes, Manfred M.; Base, Tomas; Pradeep, Thalappil; Chemical science 14 (2023) 1613–1626; doi:10.1039/d2sc06578a

data_1568326
_publ_section_title
;
 Carborane-thiol protected copper nanoclusters: stimuli-responsive
 materials with tunable phosphorescence.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              1613
_journal_page_last               1626
_journal_paper_doi               10.1039/d2sc06578a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C8 H41 B40 Cu4 I3 S4'
_chemical_formula_sum            'C8 H41 B40 Cu4 I3 S4'
_chemical_formula_weight         1332.91
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-25 deposited with the CCDC.	2023-01-23 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                   12.716(3)
_cell_length_b                   12.716(3)
_cell_length_c                   39.812(8)
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      3.02
_cell_volume                     6437(3)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON 100 CMOS 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  0.0566
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            33001
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        19.992
_diffrn_reflns_theta_max         19.992
_diffrn_reflns_theta_min         3.018
_exptl_absorpt_coefficient_mu    2.884
_exptl_absorpt_correction_T_max  0.5610
_exptl_absorpt_correction_T_min  0.3783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.29(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2991
_refine_ls_number_restraints     578
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.1061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1427P)^2^+111.7613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2772
_refine_ls_wR_factor_ref         0.2841
_reflns_Friedel_coverage         0.645
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2738
_reflns_number_total             2991
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06578a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1568324--1568327.cif.'
_cod_original_cell_volume        6438(3)
_cod_database_code               1568326
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.596
_shelx_estimated_absorpt_t_max   0.723
_shelx_res_checksum              31142
_shelx_fab_checksum              142