Chalcogenide-centered Cu11 clusters heteroleptically passivated by dichalcogenolates and iodo ligands
Brocha Silalahi, Rhone P.; Kuo, Yu-Te; Chiu, Tzu-Hao; Pillay, Michael N.; Liu, C. W.; New Journal of Chemistry 49 (2025) 9965–9972; doi:10.1039/D5NJ01571E

data_7063818
_publ_section_title
;
 Chalcogenide-centered Cu11 clusters heteroleptically passivated by
 dichalcogenolates and iodo ligands
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9965
_journal_page_last               9972
_journal_paper_doi               10.1039/D5NJ01571E
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C88 H178 Cu22 I6 N12 O Se26'
_chemical_formula_weight         5632.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-03-20 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                100.9799(11)
_cell_angle_beta                 102.4586(11)
_cell_angle_gamma                91.9866(12)
_cell_formula_units_Z            2
_cell_length_a                   13.6427(7)
_cell_length_b                   24.2123(12)
_cell_length_c                   24.7855(12)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.17
_cell_volume                     7823.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0219
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46238
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.333
_exptl_absorpt_coefficient_mu    10.190
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_description       block
_exptl_crystal_F_000             5276
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_refine_diff_density_max         3.248
_refine_diff_density_min         -2.803
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         27207
_refine_ls_number_restraints     1033
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0730P)^2^+159.8004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21550
_reflns_number_total             27207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01571e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7063816--7063818.cif.'
_cod_database_code               7063818
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.292
_shelx_estimated_absorpt_t_max   0.461
_shelx_res_checksum              73179