#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:38:12 +0300 (Fri, 05 May 2023) $
#$Revision: 283336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/19/7711916.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711916
loop_
_publ_author_name
'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'
_publ_section_title
;
 A neutral mononuclear rhenium(I) complex with a rare in
 situ-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/[σ²(Fo²)+(0.0149P)²+4.2213P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4918(5) 0.50985(15) 0.57832(15) 0.0223(7) Uani 1 1 d . . .
C2 C 0.4862(5) 0.50505(15) 0.69302(15) 0.0228(7) Uani 1 1 d . . .
C3 C 0.8677(6) 0.52848(16) 0.63737(15) 0.0226(8) Uani 1 1 d . . .
C4 C 1.0156(5) 0.42630(15) 0.54164(15) 0.0223(7) Uani 1 1 d . . .
H4 H 1.0809 0.4634 0.5508 0.027 Uiso 1 1 calc R . .
C5 C 1.1146(5) 0.39102(16) 0.50083(15) 0.0257(8) Uani 1 1 d . . .
H5 H 1.2470 0.4035 0.4826 0.031 Uiso 1 1 calc R . .
C6 C 1.0207(5) 0.33679(15) 0.48613(15) 0.0254(8) Uani 1 1 d . . .
H6 H 1.0861 0.3120 0.4575 0.030 Uiso 1 1 calc R . .
C7 C 0.8296(5) 0.31986(16) 0.51442(15) 0.0240(8) Uani 1 1 d . . .
H7 H 0.7614 0.2831 0.5054 0.029 Uiso 1 1 calc R . .
C8 C 0.7389(5) 0.35688(14) 0.55586(14) 0.0192(7) Uani 1 1 d . . .
C9 C 0.5418(5) 0.34358(14) 0.58968(14) 0.0185(7) Uani 1 1 d . . .
C10 C 0.2696(5) 0.30700(15) 0.63137(14) 0.0191(7) Uani 1 1 d . . .
C11 C 0.1017(5) 0.26340(15) 0.64961(15) 0.0217(7) Uani 1 1 d . . .
C12 C 0.1323(6) 0.20376(18) 0.63868(18) 0.0351(10) Uani 1 1 d . . .
H12 H 0.2600 0.1903 0.6188 0.042 Uiso 1 1 calc R . .
C13 C -0.0263(7) 0.16411(17) 0.6571(2) 0.0461(11) Uani 1 1 d . . .
H13 H -0.0097 0.1230 0.6495 0.055 Uiso 1 1 calc R . .
C14 C -0.2086(7) 0.18442(18) 0.68660(18) 0.0399(10) Uani 1 1 d . . .
H14 H -0.3185 0.1578 0.7001 0.048 Uiso 1 1 calc R . .
C15 C -0.2263(6) 0.24438(18) 0.69578(17) 0.0329(9) Uani 1 1 d . . .
H15 H -0.3525 0.2586 0.7158 0.039 Uiso 1 1 calc R . .
N1 N 0.8481(4) 0.41129(12) 0.69773(13) 0.0233(6) Uani 1 1 d . . .
H1A H 0.8032 0.4199 0.7346 0.035 Uiso 1 1 calc R . .
H1B H 0.9936 0.4199 0.6940 0.035 Uiso 1 1 calc R . .
H1C H 0.8263 0.3721 0.6905 0.035 Uiso 1 1 calc R . .
N2 N 0.8289(4) 0.41043(12) 0.56937(12) 0.0186(6) Uani 1 1 d . . .
N3 N 0.4680(4) 0.38473(12) 0.62697(11) 0.0188(6) Uani 1 1 d . . .
N4 N 0.2892(4) 0.36133(12) 0.65511(12) 0.0200(6) Uani 1 1 d . . .
N5 N 0.4244(4) 0.29358(12) 0.59064(12) 0.0204(6) Uani 1 1 d . . .
N6 N -0.0756(4) 0.28405(12) 0.67817(13) 0.0247(6) Uani 1 1 d . . .
O1 O 0.3934(4) 0.53961(11) 0.54673(12) 0.0309(6) Uani 1 1 d . . .
O2 O 0.3814(4) 0.53007(12) 0.72666(13) 0.0359(7) Uani 1 1 d . . .
O3 O 0.9939(4) 0.56628(12) 0.63832(11) 0.0328(6) Uani 1 1 d . . .
Re1 Re 0.655188(19) 0.464963(6) 0.634351(6) 0.01705(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Re1 176.1(3) . . ?
O2 C2 Re1 177.7(3) . . ?
O3 C3 Re1 179.0(3) . . ?
N2 C4 C5 122.5(3) . . ?
N2 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 118.2(3) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
N2 C8 C7 122.2(3) . . ?
N2 C8 C9 113.0(3) . . ?
C7 C8 C9 124.8(3) . . ?
N5 C9 N3 113.3(3) . . ?
N5 C9 C8 128.4(3) . . ?
N3 C9 C8 118.2(3) . . ?
N4 C10 N5 114.8(3) . . ?
N4 C10 C11 123.5(3) . . ?
N5 C10 C11 121.6(3) . . ?
N6 C11 C12 122.3(3) . . ?
N6 C11 C10 117.4(3) . . ?
C12 C11 C10 120.3(3) . . ?
C11 C12 C13 118.8(4) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 117.8(4) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
N6 C15 C14 123.8(4) . . ?
N6 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
Re1 N1 H1A 109.5 . . ?
Re1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
Re1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C4 N2 C8 117.8(3) . . ?
C4 N2 Re1 125.0(2) . . ?
C8 N2 Re1 117.2(2) . . ?
C9 N3 N4 107.4(3) . . ?
C9 N3 Re1 117.2(2) . . ?
N4 N3 Re1 135.1(2) . . ?
C10 N4 N3 103.3(3) . . ?
C9 N5 C10 101.1(3) . . ?
C11 N6 C15 117.5(3) . . ?
C1 Re1 C2 86.80(14) . . ?
C1 Re1 C3 88.76(14) . . ?
C2 Re1 C3 89.02(14) . . ?
C1 Re1 N3 96.80(12) . . ?
C2 Re1 N3 99.74(12) . . ?
C3 Re1 N3 169.84(12) . . ?
C1 Re1 N2 95.13(12) . . ?
C2 Re1 N2 173.90(12) . . ?
C3 Re1 N2 96.80(12) . . ?
N3 Re1 N2 74.30(10) . . ?
C1 Re1 N1 178.57(12) . . ?
C2 Re1 N1 94.59(12) . . ?
C3 Re1 N1 91.61(12) . . ?
N3 Re1 N1 82.63(10) . . ?
N2 Re1 N1 83.45(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.155(4) . ?
C1 Re1 1.914(4) . ?
C2 O2 1.149(4) . ?
C2 Re1 1.920(4) . ?
C3 O3 1.147(4) . ?
C3 Re1 1.930(4) . ?
C4 N2 1.349(4) . ?
C4 C5 1.368(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(5) . ?
C7 H7 0.9500 . ?
C8 N2 1.362(4) . ?
C8 C9 1.458(4) . ?
C9 N5 1.335(4) . ?
C9 N3 1.340(4) . ?
C10 N4 1.347(4) . ?
C10 N5 1.360(4) . ?
C10 C11 1.478(5) . ?
C11 N6 1.344(4) . ?
C11 C12 1.381(5) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(6) . ?
C14 H14 0.9500 . ?
C15 N6 1.343(5) . ?
C15 H15 0.9500 . ?
N1 Re1 2.226(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N2 Re1 2.203(3) . ?
N3 N4 1.370(4) . ?
N3 Re1 2.145(3) . ?
