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_7134515
_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         'C20 H14 N5 P Re, C24 H20 P, 3.75[C1O1H4]'
_chemical_formula_sum            'C44 H34 N5 P2 Re'
_chemical_formula_weight         880.91
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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             2025-04-29T16:26:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-04-30 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.419(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.768(2)
_cell_length_b                   9.5496(10)
_cell_length_c                   27.529(3)
_cell_measurement_reflns_used    49288
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      2.107
_cell_measurement_wavelength     0.71073
_cell_volume                     4561.7(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1394
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            49288
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.107
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.766
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.872
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8032
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+55.4340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1643
_reflns_Friedel_coverage         0
_reflns_number_gt                6288
_reflns_number_total             8032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00403a2.cif
_cod_data_source_block           Re-dppy
_cod_depositor_comments
'Adding full bibliography for 7134511--7134518.cif.'
_cod_original_cell_volume        4561.9(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7134515
_shelx_shelxl_version_number     2018/3
_smtbx_masks_special_details
;
A solvent mask was calculated and 245 electrons were 
found in a volume of 1155\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
3.75[C1O1H4] per Unit Cell 
which account for 270 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              87299
_shelx_hkl_checksum              10823