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_7126651
_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_sum            'C64 H84 N36 O4 Re4'
_chemical_formula_weight         2166.47
_chemical_melting_point          489
_chemical_name_systematic        EmImRe_H2O_100K
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-09 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.5160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0768(15)
_cell_length_b                   14.8467(16)
_cell_length_c                   20.953(2)
_cell_measurement_reflns_used    9124
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      1.000
_cell_measurement_theta_min      0.671
_cell_volume                     4127.5(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Rigaku XtaLAB mini II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49500
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.112
_diffrn_reflns_theta_min         1.535
_exptl_absorpt_coefficient_mu    5.913
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nONE
_exptl_crystal_F_000             2104
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.713
_refine_diff_density_min         -2.077
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         10502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+10.0461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9895
_reflns_number_total             10502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02937h2.cif
_cod_data_source_block           20191120_emimre_100k_re_a
_cod_depositor_comments
'Adding full bibliography for 7126649--7126651.cif.'
_cod_original_cell_volume        4127.4(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126651
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              50266
_shelx_hkl_checksum              85645