# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_tg15n
_audit_block_doi                 10.5517/cc8bcvs
_database_code_depnum_ccdc_archive 'CCDC 248305'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1080/00958970512331334296 2005
_audit_update_record             
;
2004-08-23 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
Aqua-bis(imidazole-N)-bis(methylbenzoato-O)-mangase(II)
_chemical_formula_moiety         'C22 H24 Mn N4 O5'
_chemical_formula_sum            'C22 H24 Mn N4 O5'
_chemical_formula_weight         479.39

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 0.0000 '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'
Mn Mn 0.3368 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1696(13)
_cell_length_b                   5.9807(8)
_cell_length_c                   26.5375(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.217(3)
_cell_angle_gamma                90.00
_cell_volume                     2245.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      24.0

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_diffrn_ambient_temperature      295(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0

_diffrn_reflns_number            13281
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.5
_diffrn_reflns_theta_max         25.1
_reflns_number_total             3923
_reflns_number_gt                3448
_reflns_threshold_expression     I>2σ(I)

_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)+(0.0336P)²+1.5877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3923
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_gt           0.033
_refine_ls_wR_factor_ref         0.088
_refine_ls_wR_factor_gt          0.080
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.002
_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
Mn Mn 0.38343(2) 0.21042(5) 0.635749(12) 0.03200(11) Uani 1 1 d . . .
N1 N 0.50437(13) 0.1141(3) 0.58992(7) 0.0402(4) Uani 1 1 d . . .
N2 N 0.60338(15) 0.1282(4) 0.52965(8) 0.0571(6) Uani 1 1 d . . .
H2 H 0.6342 0.1792 0.5051 0.069 Uiso 1 1 calc R . .
N3 N 0.25474(13) 0.2937(3) 0.67822(7) 0.0404(4) Uani 1 1 d . . .
N4 N 0.14472(15) 0.4484(4) 0.72055(8) 0.0521(5) Uani 1 1 d . . .
H4 H 0.1177 0.5375 0.7407 0.063 Uiso 1 1 calc R . .
O1 O 0.47068(11) 0.1916(2) 0.71201(6) 0.0406(4) Uani 1 1 d . . .
O2 O 0.46435(11) 0.5052(2) 0.66912(6) 0.0400(4) Uani 1 1 d . . .
O3 O 0.30609(14) 0.3030(3) 0.57013(7) 0.0587(5) Uani 1 1 d . . .
O4 O 0.30456(13) 0.6615(3) 0.54887(6) 0.0565(5) Uani 1 1 d . . .
O5 O 0.34579(12) -0.1425(3) 0.63880(7) 0.0404(4) Uani 1 1 d . . .
C1 C 0.53822(18) 0.2370(5) 0.55424(9) 0.0497(6) Uani 1 1 d . . .
H1 H 0.5190 0.3828 0.5470 0.060 Uiso 1 1 calc R . .
C2 C 0.61201(19) -0.0780(5) 0.55045(10) 0.0584(7) Uani 1 1 d . . .
H2A H 0.6524 -0.1914 0.5411 0.070 Uiso 1 1 calc R . .
C3 C 0.55073(18) -0.0865(4) 0.58722(9) 0.0495(6) Uani 1 1 d . . .
H3 H 0.5412 -0.2096 0.6077 0.059 Uiso 1 1 calc R . .
C4 C 0.23537(18) 0.4514(4) 0.71015(9) 0.0486(6) Uani 1 1 d . . .
H4A H 0.2794 0.5528 0.7239 0.058 Uiso 1 1 calc R . .
C5 C 0.10267(18) 0.2808(5) 0.69383(11) 0.0573(7) Uani 1 1 d . . .
H5 H 0.0394 0.2393 0.6932 0.069 Uiso 1 1 calc R . .
C6 C 0.17156(17) 0.1860(5) 0.66824(10) 0.0550(7) Uani 1 1 d . . .
H6 H 0.1633 0.0639 0.6467 0.066 Uiso 1 1 calc R . .
C11 C 0.49666(14) 0.3907(4) 0.70655(8) 0.0328(5) Uani 1 1 d . . .
C12 C 0.56670(15) 0.4937(4) 0.74349(8) 0.0343(5) Uani 1 1 d . . .
C13 C 0.59459(16) 0.3815(4) 0.78741(9) 0.0419(5) Uani 1 1 d . . .
H13 H 0.5708 0.2396 0.7934 0.050 Uiso 1 1 calc R . .
C14 C 0.65754(18) 0.4791(5) 0.82231(9) 0.0499(6) Uani 1 1 d . . .
H14 H 0.6747 0.4029 0.8520 0.060 Uiso 1 1 calc R . .
C15 C 0.69601(16) 0.6890(4) 0.81417(9) 0.0457(6) Uani 1 1 d . . .
C16 C 0.66812(16) 0.7983(4) 0.76979(9) 0.0432(5) Uani 1 1 d . . .
H16 H 0.6933 0.9383 0.7633 0.052 Uiso 1 1 calc R . .
C17 C 0.60394(15) 0.7041(4) 0.73512(8) 0.0380(5) Uani 1 1 d . . .
H17 H 0.5854 0.7821 0.7059 0.046 Uiso 1 1 calc R . .
C18 C 0.7672(2) 0.7938(6) 0.85137(11) 0.0705(9) Uani 1 1 d . . .
H18A H 0.8296 0.7451 0.8442 0.106 Uiso 1 1 calc R . .
H18B H 0.7538 0.7492 0.8850 0.106 Uiso 1 1 calc R . .
H18C H 0.7635 0.9536 0.8487 0.106 Uiso 1 1 calc R . .
C21 C 0.27435(16) 0.4650(4) 0.54470(8) 0.0389(5) Uani 1 1 d . . .
C22 C 0.19515(15) 0.4165(4) 0.50670(8) 0.0355(5) Uani 1 1 d . . .
C23 C 0.15794(19) 0.5808(4) 0.47516(9) 0.0504(6) Uani 1 1 d . . .
H23 H 0.1837 0.7238 0.4766 0.060 Uiso 1 1 calc R . .
C24 C 0.0826(2) 0.5349(5) 0.44137(10) 0.0581(7) Uani 1 1 d . . .
H24 H 0.0583 0.6489 0.4206 0.070 Uiso 1 1 calc R . .
C25 C 0.04253(18) 0.3262(5) 0.43746(9) 0.0498(6) Uani 1 1 d . . .
C26 C 0.08236(19) 0.1617(5) 0.46831(11) 0.0565(7) Uani 1 1 d . . .
H26 H 0.0583 0.0173 0.4658 0.068 Uiso 1 1 calc R . .
C27 C 0.15621(18) 0.2044(4) 0.50246(10) 0.0492(6) Uani 1 1 d . . .
H27 H 0.1805 0.0898 0.5230 0.059 Uiso 1 1 calc R . .
C28 C -0.0418(2) 0.2760(6) 0.40216(12) 0.0739(9) Uani 1 1 d . . .
H28A H -0.0609 0.4095 0.3842 0.111 Uiso 1 1 calc R . .
H28B H -0.0930 0.2236 0.4212 0.111 Uiso 1 1 calc R . .
H28C H -0.0253 0.1630 0.3785 0.111 Uiso 1 1 calc R . .
H5A H 0.3872(19) -0.224(5) 0.6534(10) 0.050 Uiso 1 1 d . . .
H5B H 0.3316(19) -0.199(5) 0.6116(10) 0.050 Uiso 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
Mn O1 2.3142(16) . y
Mn O2 2.2570(16) . y
Mn O3 2.0798(17) . y
Mn O5 2.1799(16) . y
Mn N1 2.2319(18) . y
Mn N3 2.2525(18) . y
N1 C1 1.311(3) . ?
N1 C3 1.372(3) . ?
N2 C1 1.330(3) . ?
N2 C2 1.354(4) . ?
N2 H2 0.8600 . ?
N3 C4 1.307(3) . ?
N3 C6 1.356(3) . ?
N4 C4 1.329(3) . ?
N4 C5 1.347(4) . ?
N4 H4 0.8600 . ?
O1 C11 1.257(3) . ?
O2 C11 1.270(3) . ?
O3 C21 1.250(3) . ?
O4 C21 1.254(3) . ?
O5 H5A 0.84(3) . ?
O5 H5B 0.81(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.343(3) . ?
C2 H2A 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4A 0.9300 . ?
C5 C6 1.345(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C11 C12 1.489(3) . ?
C12 C13 1.383(3) . ?
C12 C17 1.387(3) . ?
C13 C14 1.379(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(3) . ?
C15 C18 1.507(4) . ?
C16 C17 1.377(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C22 1.494(3) . ?
C22 C23 1.376(3) . ?
C22 C27 1.385(3) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(4) . ?
C25 C28 1.507(4) . ?
C26 C27 1.369(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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 Mn O2 57.33(5) . . ?
O1 Mn O3 167.34(7) . . y
O1 Mn O5 92.30(6) . . y
O1 Mn N1 94.31(6) . . ?
O1 Mn N3 88.91(6) . . ?
O2 Mn O3 110.66(7) . . ?
O2 Mn O5 149.53(6) . . y
O2 Mn N1 91.54(7) . . ?
O2 Mn N3 92.21(6) . . ?
O3 Mn O5 99.80(8) . . y
O3 Mn N1 89.83(7) . . ?
O3 Mn N3 87.52(7) . . ?
O5 Mn N1 88.13(7) . . ?
O5 Mn N3 89.36(7) . . ?
N1 Mn N3 175.99(7) . . ?
C1 N1 Mn 124.91(17) . . ?
C3 N1 Mn 129.70(15) . . ?
C1 N2 C2 107.2(2) . . ?
C1 N2 H2 126.4 . . ?
C2 N2 H2 126.4 . . ?
C1 N1 C3 104.9(2) . . ?
C4 N3 C6 104.9(2) . . ?
C4 N3 Mn 133.56(16) . . ?
C6 N3 Mn 121.09(15) . . ?
C4 N4 C5 107.7(2) . . ?
C4 N4 H4 126.1 . . ?
C5 N4 H4 126.1 . . ?
Mn O1 C11 89.92(13) . . ?
Mn O2 C11 92.20(13) . . ?
Mn O3 C21 144.58(18) . . y
Mn O5 H5A 114.4(19) . . ?
Mn O5 H5B 114.7(19) . . ?
H5A O5 H5B 108(3) . . ?
N1 C1 N2 111.8(2) . . ?
N1 C1 H1 124.1 . . ?
N2 C1 H1 124.1 . . ?
C3 C2 N2 106.5(2) . . ?
C3 C2 H2A 126.8 . . ?
N2 C2 H2A 126.8 . . ?
C2 C3 N1 109.6(2) . . ?
C2 C3 H3 125.2 . . ?
N1 C3 H3 125.2 . . ?
N3 C4 N4 111.4(2) . . ?
N3 C4 H4A 124.3 . . ?
N4 C4 H4A 124.3 . . ?
C6 C5 N4 105.5(2) . . ?
C6 C5 H5 127.3 . . ?
N4 C5 H5 127.3 . . ?
C5 C6 N3 110.4(2) . . ?
C5 C6 H6 124.8 . . ?
N3 C6 H6 124.8 . . ?
O1 C11 O2 120.4(2) . . ?
O1 C11 C12 120.31(19) . . ?
O2 C11 C12 119.30(19) . . ?
O1 C11 Mn 61.55(11) . . ?
O2 C11 Mn 58.96(11) . . ?
C12 C11 Mn 175.32(14) . . ?
C13 C12 C17 118.8(2) . . ?
C13 C12 C11 120.2(2) . . ?
C17 C12 C11 121.0(2) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 121.5(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 117.6(2) . . ?
C16 C15 C18 120.6(2) . . ?
C14 C15 C18 121.8(2) . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C12 120.5(2) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C21 O4 124.6(2) . . ?
O3 C21 C22 116.6(2) . . ?
O4 C21 C22 118.8(2) . . ?
C23 C22 C27 117.8(2) . . ?
C23 C22 C21 121.3(2) . . ?
C27 C22 C21 120.9(2) . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 122.0(2) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 116.7(2) . . ?
C24 C25 C28 122.6(3) . . ?
C26 C25 C28 120.7(3) . . ?
C27 C26 C25 122.1(2) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C22 120.7(2) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.98
_diffrn_reflns_theta_full        25.1
_diffrn_measured_fraction_theta_full 0.98
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.31
_refine_diff_density_rms         0.047
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
# 
# Please note that these data are only for research purposes or private use.
# For detailed information please see under Terms & Conditions.
# Full information about CCDC and FIZ Karlsruhe 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 FIZ Karlsruhe. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_248305-ICSD
_database_code_depnum_ccdc_archive 'CCDC 1714800'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.nima.2010.10.058 2011
_audit_update_record             
;
2018-02-28 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_database_code_ICSD              248305
_chemical_name_systematic        
;
Barium Europium Bromide Iodide (0.95/0.05/1.52/0.48)
;
_chemical_formula_sum            'Ba0.95 Br1.52 Eu0.05 I0.48'
_cell_length_a                   8.4678
_cell_length_b                   4.9958
_cell_length_c                   9.9513
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     420.97
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_Int_Tables_number      62
_symmetry_cell_setting           orthorhombic
_refine_ls_R_factor_all          0.0319
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, y, -z+1/2'
2 'x, -y+1/2, z'
3 '-x+1/2, y+1/2, z+1/2'
4 '-x, -y, -z'
5 '-x+1/2, -y, z+1/2'
6 '-x, y+1/2, -z'
7 'x+1/2, -y+1/2, -z+1/2'
8 'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I1- 0.52882 0.25 0.32982
Br1 Br1- 0.52882 0.25 0.32982
Ba1 Ba2+ 0.76003 0.25 0.62176
Eu1 Eu2+ 0.76003 0.25 0.62176
Br2 Br1- 0.14368 0.25 0.56786

#End of data_248305-ICSD


