Aggregation-induced emission enhancement (AIEE) of tetrarhenium(I) metallacycles and their application as luminescent sensors for nitroaromatics and antibiotics.
Nurnabi, Mohammad; Gurusamy, Shunmugasundaram; Wu, Jing-Yun; Lee, Chung-Chou; Sathiyendiran, Malaichamy; Huang, Sheng-Ming; Chang, Che-Hao; Chao, Ito; Lee, Gene-Hsiang; Peng, Shie-Ming; Sathish, Veerasamy; Thanasekaran, Pounraj; Lu, Kuang-Lieh; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1939–1949; doi:10.1039/d2dt03408e

data_7712061
_publ_section_title
;
 Aggregation-induced emission enhancement (AIEE) of tetrarhenium(I)
 metallacycles and their application as luminescent sensors for
 nitroaromatics and antibiotics.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1939
_journal_page_last               1949
_journal_paper_doi               10.1039/d2dt03408e
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C117 H96 N8 O22 Re4'
_chemical_formula_weight         2710.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-19 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.6310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.7647(9)
_cell_length_b                   14.9159(8)
_cell_length_c                   22.4345(13)
_cell_measurement_reflns_used    9188
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.27
_cell_volume                     5275.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31715
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.639
_exptl_absorpt_coefficient_mu    4.651
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_diff_density_max         6.405
_refine_diff_density_min         -3.651
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         9289
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+97.8744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.1887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7836
_reflns_number_total             9289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03408e2.cif
_cod_data_source_block           ic13097
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7712060--7712061.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712061
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.184
_shelx_estimated_absorpt_t_max   0.389
_shelx_res_checksum              64968
_shelx_hkl_checksum              46372