# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_d23716
_database_code_depnum_ccdc_archive 'CCDC 2182047'
loop_
_audit_author_name
_audit_author_address
'Cing Rou Jhon'
;Fu Jen Catholic University
Taiwan
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H11 N6 O3 Re'
_chemical_formula_sum            'C15 H11 N6 O3 Re'
_chemical_formula_weight         509.50

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

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'

_cell_length_a                   6.07770(10)
_cell_length_b                   22.5621(5)
_cell_length_c                   22.9459(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3146.47(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7846
_cell_measurement_theta_min      2.531
_cell_measurement_theta_max      25.094

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    7.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1780
_exptl_absorpt_correction_T_max  0.6534
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi scan & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13787
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         25.13
_reflns_number_total             2779
_reflns_number_gt                2567
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0149P)²+4.2213P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2779
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0440
_refine_ls_wR_factor_gt          0.0428
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.13
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.090
