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_7134514
_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_absolute_configuration unk
_chemical_formula_moiety         '2(C24 H20 P), C10 H5 N6 O2 Re, C H4 O'
_chemical_formula_sum            'C59 H49 N6 O3 P2 Re'
_chemical_formula_weight         1138.19
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 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             2024-01-16T18:28:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-04-10 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.822(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3360(7)
_cell_length_b                   14.4518(13)
_cell_length_c                   21.376(2)
_cell_measurement_reflns_used    33089
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      2.371
_cell_measurement_wavelength     0.71073
_cell_volume                     2573.9(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0845
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33089
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.371
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.474
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 3317 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     644
_refine_ls_number_reflns         8641
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.0379
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.07
_refine_ls_wR_factor_ref         0.0724
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                8028
_reflns_number_total             8641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00403a2.cif
_cod_data_source_block           Re-3pca
_cod_depositor_comments
'Adding full bibliography for 7134511--7134518.cif.'
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7134514
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              77874
_shelx_hkl_checksum              2077