Emissive supramolecular ionic crystals combining a red-NIR phosphorescent [Re<sub>6</sub>Se<sub>8</sub>CN<sub>6</sub>]<sup>4-</sup> cluster anion and a blue fluorescent tetraphenylethene counter-cation.
Kashnik, Ilya V.; Cordier, Marie; Brylev, Konstantin A.; Bouit, Pierre-Antoine; Cordier, Stéphane; Molard, Yann; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12047–12051; doi:10.1039/d4dt01488j

data_7716539
_publ_section_title
;
 Emissive supramolecular ionic crystals combining a red-NIR phosphorescent
 [Re<sub>6</sub>Se<sub>8</sub>CN<sub>6</sub>]<sup>4-</sup> cluster anion
 and a blue fluorescent tetraphenylethene counter-cation.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12047
_journal_page_last               12051
_journal_paper_doi               10.1039/d4dt01488j
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C37 H30 N7 Re3 Se4'
_chemical_formula_sum            'C37 H30 N7 Re3 Se4'
_chemical_formula_weight         1447.12
_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
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-05-15 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                114.579(4)
_cell_angle_beta                 94.841(4)
_cell_angle_gamma                102.837(4)
_cell_formula_units_Z            2
_cell_length_a                   13.3821(14)
_cell_length_b                   14.4273(15)
_cell_length_c                   16.1242(16)
_cell_measurement_reflns_used    9140
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5068
_cell_measurement_theta_min      2.3339
_cell_measurement_wavelength     0.710730
_cell_volume                     2704.8(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2023)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0470568
_diffrn_orient_matrix_UB_12      -0.0152503
_diffrn_orient_matrix_UB_13      -0.0584910
_diffrn_orient_matrix_UB_21      0.0365636
_diffrn_orient_matrix_UB_22      0.0715930
_diffrn_orient_matrix_UB_23      0.0059955
_diffrn_orient_matrix_UB_31      0.0506559
_diffrn_orient_matrix_UB_32      -0.0309951
_diffrn_orient_matrix_UB_33      -0.0372352
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36147
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         1.922
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    9.415
_exptl_absorpt_correction_T_max  0.390
_exptl_absorpt_correction_T_min  0.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_description       plate
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.339
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         10269
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0408P)^2^+30.0924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                7837
_reflns_number_total             10269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt01488j2.cif
_cod_data_source_block           TPE-Re
_cod_depositor_comments          'Adding full bibliography for 7716539.cif.'
_cod_database_code               7716539
_shelx_res_checksum              23989
_shelx_fab_checksum              41824