Decanuclear {CuI6ReV4} clusters utilizing cyanido and nitrido molecular bridges as efficient ligand-modulated luminophores
Liberka, Michal; Gas, Piotr; Chorazy, Szymon; Chemical Communications 61 (2025) 8580–8583; doi:10.1039/D5CC00403A

data_7134518
_publ_section_title
;
 Decanuclear {CuI6ReV4} clusters utilizing cyanido and nitrido molecular
 bridges as efficient ligand-modulated luminophores
;
_journal_issue                   47
_journal_name_full               'Chemical Communications'
_journal_page_first              8580
_journal_page_last               8583
_journal_paper_doi               10.1039/D5CC00403A
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety
'C228.22 H176 Cu6 N33.29 O0.36 P12 Re4, 20[C1O1H4]'
_chemical_formula_sum            'C228.22 H176 Cu6 N33.29 O0.36 P12 Re4'
_chemical_formula_weight         4888.17
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2025-05-05T12:35:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-05-05 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                111.371(3)
_cell_angle_beta                 99.586(3)
_cell_angle_gamma                110.633(3)
_cell_formula_units_Z            1
_cell_length_a                   17.8262(18)
_cell_length_b                   19.473(2)
_cell_length_c                   21.915(2)
_cell_measurement_reflns_used    60151
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      1.906
_cell_measurement_wavelength     0.71073
_cell_volume                     6238.7(11)
_computing_data_collection       'Bruker APEX4'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60151
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.906
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.561
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2435
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.445
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         22016
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1179
_reflns_Friedel_coverage         0
_reflns_number_gt                15679
_reflns_number_total             22016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00403a2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7134511--7134518.cif.'
_cod_original_cell_volume        6238.6(11)
_cod_database_code               7134518
_shelx_shelxl_version_number     2018/3
_smtbx_masks_special_details
;
A solvent mask was calculated and 364 electrons were 
found in a volume of 1582\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
20[C1O1H4] per Unit Cell 
which account for 360 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              4209
_shelx_hkl_checksum              85330