A neutral mononuclear rhenium(I) complex with a rare <i>in situ</i>-generated triazolyl ligand for the luminescence "turn-on" detection of histidine.
Thanasekaran, Pounraj; Huang, Jui-Hsiang; Jhou, Cing-Rou; Tsao, Hsiang-Chun; Mendiratta, Shruti; Su, Cing-Huei; Liu, Ching-Ping; Liu, Yen-Hsiang; Huang, Jui-Hsien; Lu, Kuang-Lieh; Dalton transactions (Cambridge, England : 2003) 52 (2023) 703–709; doi:10.1039/d2dt03705j

data_7711916
_publ_section_title
;
 A neutral mononuclear rhenium(I) complex with a rare <i>in
 situ</i>-generated triazolyl ligand for the luminescence "turn-on"
 detection of histidine.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              703
_journal_page_last               709
_journal_paper_doi               10.1039/d2dt03705j
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C15 H11 N6 O3 Re'
_chemical_formula_sum            'C15 H11 N6 O3 Re'
_chemical_formula_weight         509.50
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-06-27 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.07770(10)
_cell_length_b                   22.5621(5)
_cell_length_c                   22.9459(6)
_cell_measurement_reflns_used    7846
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.094
_cell_measurement_theta_min      2.531
_cell_volume                     3146.47(12)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi scan & omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13787
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    7.753
_exptl_absorpt_correction_T_max  0.6534
_exptl_absorpt_correction_T_min  0.1780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0149P)^2^+4.2213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                2567
_reflns_number_total             2779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt03705j2.cif
_cod_data_source_block           d23716
_cod_depositor_comments          'Adding full bibliography for 7711916.cif.'
_cod_database_code               7711916