Luminescent ionic liquid formed from a melted rhenium(v) cluster.
Yanagisawa, Junichi; Hiraoka, Tomoaki; Kobayashi, Fumiya; Saito, Daisuke; Yoshida, Masaki; Kato, Masako; Takeiri, Fumitaka; Kobayashi, Genki; Ohba, Masaaki; Lindoy, Leonard F.; Ohtani, Ryo; Hayami, Shinya; Chemical communications (Cambridge, England) 56 (2020) 7957–7960; doi:10.1039/d0cc02937h

data_7126650
_publ_section_title
;
 Luminescent ionic liquid formed from a melted rhenium(v) cluster.
;
_journal_issue                   57
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7957
_journal_page_last               7960
_journal_paper_doi               10.1039/d0cc02937h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C64 H88 N36 Re4'
_chemical_formula_sum            'C64 H88 N36 Re4'
_chemical_formula_weight         2106.47
_chemical_melting_point          489
_chemical_name_systematic        EmImRe_173K
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-04-09 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.894(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   13.7177(2)
_cell_length_b                   14.6965(2)
_cell_length_c                   20.9142(4)
_cell_measurement_reflns_used    8814
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      2.48
_cell_volume                     3989.17(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku XtaLAB mini II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18686
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.058
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.114
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            nONE
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nONE
_exptl_crystal_F_000             2048.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.79
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0395P)^2^+2.8729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6104
_reflns_number_total             7325
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0cc02937h2.cif
_cod_data_source_block           xcalibur_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7126649--7126651.cif.'
_cod_database_code               7126650
_shelx_res_checksum              3467
_shelx_hkl_checksum              41209