# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_2-1117
_database_code_depnum_ccdc_archive 'CCDC 2323968'
loop_
_audit_author_name
_audit_author_address
'guanfeng liu'
;Qingdao University
China
;
_audit_update_record             
;
2024-01-08 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_audit_creation_date             2023-12-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br2 H2 Mn0.5 O), 0.25(H32 N8)'
_chemical_formula_sum            'Br4 H12 Mn N2 O2'
_chemical_formula_weight         446.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 '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 0.7283 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   7.8991(11)
_cell_length_b                   7.8991(11)
_cell_length_c                   8.5307(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     532.28(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    335
_cell_measurement_temperature    307(8)
_cell_measurement_theta_max      30.6370
_cell_measurement_theta_min      3.5070
_shelx_estimated_absorpt_T_max   0.247
_shelx_estimated_absorpt_T_min   0.210
_exptl_absorpt_coefficient_mu    16.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1093
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.695
_diffrn_reflns_theta_min         3.515
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      307(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  33.00   0.50    3.30    --   -4.56  70.00  25.00  102
  2  ω    -21.00  28.00   0.50    3.30    --   -4.56 -99.00-120.00   98
  3  ω    -12.00  15.00   0.50    3.30    --   -4.56 -99.00 -30.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0712405000
_diffrn_orient_matrix_UB_12      -0.0546094000
_diffrn_orient_matrix_UB_13      0.0033695000
_diffrn_orient_matrix_UB_21      -0.0310154000
_diffrn_orient_matrix_UB_22      0.0447695000
_diffrn_orient_matrix_UB_23      0.0660283000
_diffrn_orient_matrix_UB_31      -0.0451642000
_diffrn_orient_matrix_UB_32      0.0555067000
_diffrn_orient_matrix_UB_33      -0.0502673000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                156
_reflns_number_total             236
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.388
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.385
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0775
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1209P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.1978
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H1a(0.125) H1b(0.125) H1e(0.125) H1c(0.125) H1d(0.125) H1f(0.125)
3.a Riding coordinates:
 O1(H1a,H1b), N1(H1e,H1c,H1d), N1(H1f)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.25798(14) 0.25798(14) 0.500000 0.0398(8) Uani 1 4 d S T P . .
Mn1 Mn 0.500000 0.500000 0.500000 0.0308(13) Uani 1 16 d S T P . .
O1 O 0.500000 0.500000 0.2462(18) 0.044(5) Uani 1 8 d S T P . .
H1A H 0.585080 0.500000 0.185200 0.066 Uiso 0.125 1 d R U P A -1
H1B H 0.414920 0.500000 0.185200 0.066 Uiso 0.125 1 d R U P A -1
N1 N 0.500000 0.000000 0.250000 0.042(6) Uani 1 8 d S T P . .
H1E H 0.500000 -0.038980 0.152110 0.050 Uiso 0.125 1 d R U P B -1
H1C H 0.592000 -0.036840 0.299640 0.050 Uiso 0.125 1 d R U P B -1
H1D H 0.408000 -0.036840 0.299640 0.050 Uiso 0.125 1 d R U P B -1
H1F H 0.500000 0.115190 0.248570 0.050 Uiso 0.125 1 d R U P B -1


_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
Br1 Mn1 2.7036(16) . ?
Mn1 O1 2.165(15) 17_666 ?
Mn1 O1 2.165(15) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8500 . ?
N1 H1E 0.8900 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 H1F 0.9100 . ?

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
Br1 Mn1 Br1 180.0 . 17_666 ?
Br1 Mn1 Br1 90.0 . 19_566 ?
Br1 Mn1 Br1 180.0 3_655 19_566 ?
Br1 Mn1 Br1 90.0 . 3_655 ?
Br1 Mn1 Br1 90.0 17_666 3_655 ?
Br1 Mn1 Br1 90.0 17_666 19_566 ?
O1 Mn1 Br1 90.0 . 3_655 ?
O1 Mn1 Br1 90.000(1) . 17_666 ?
O1 Mn1 Br1 90.0 17_666 3_655 ?
O1 Mn1 Br1 90.0 17_666 19_566 ?
O1 Mn1 Br1 90.000(1) . . ?
O1 Mn1 Br1 90.0 . 19_566 ?
O1 Mn1 Br1 90.000(1) 17_666 . ?
O1 Mn1 Br1 90.000(1) 17_666 17_666 ?
O1 Mn1 O1 180.0 17_666 . ?
Mn1 O1 H1A 127.8 . . ?
Mn1 O1 H1B 127.8 . . ?
H1A O1 H1B 104.5 . . ?
H1E N1 H1C 109.5 . . ?
H1E N1 H1D 109.5 . . ?
H1E N1 H1F 109.5 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1F 109.5 . . ?
H1D N1 H1F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 97.717
_oxdiff_exptl_absorpt_empirical_full_min 0.192
