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_7063816
_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            'C54 H108 Cu11 I3 N6 S13'
_chemical_formula_weight         2337.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-03-20 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.0632(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5271(4)
_cell_length_b                   14.2651(4)
_cell_length_c                   42.8420(11)
_cell_measurement_reflns_used    9701
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.18
_cell_volume                     8204.3(4)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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  0.0231
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            53741
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         1.506
_exptl_absorpt_coefficient_mu    4.285
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_description       block
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.719
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         16673
_refine_ls_number_restraints     536
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0425P)^2^+71.7451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14391
_reflns_number_total             16673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01571e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7063816--7063818.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063816
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.481
_shelx_estimated_absorpt_t_max   0.650
_shelx_res_checksum              78408