# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_(H2AMP)CdBr4(H2O)
_database_code_depnum_ccdc_archive 'CCDC 2222028'
loop_
_audit_author_name
_audit_author_address
'Zhikai Qi'
;Shanxi Normal University
China
;
_audit_update_record             
;
2023-05-06 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2023-05-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
loop_
_audit_author_email
qizk@sxnu.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Cd, C6 H16 N2, H2 O'
_chemical_formula_sum            'C6 H18 Br4 Cd N2 O'
_chemical_formula_weight         566.26
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cd Br'
_chemical_oxdiff_usercomment     'C H O N Cd Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   6.93942(13)
_cell_length_b                   12.3939(2)
_cell_length_c                   17.4403(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1499.98(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4627
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.1100
_cell_measurement_theta_min      4.3810
_shelx_estimated_absorpt_T_max   0.086
_shelx_estimated_absorpt_T_min   0.037
_exptl_absorpt_coefficient_mu    23.974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9472
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.882
_diffrn_reflns_theta_min         4.376
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  64.00   1.00    2.48    --   36.60  77.00  90.00   54
  2  ω    -28.00  -1.00   1.00    2.48    --   36.60 -77.00 -30.00   27
  3  ω     65.00  91.00   1.00    2.48    --   36.60  57.00  90.00   26
  4  ω     28.00  54.00   1.00    2.48    --   36.60  57.00  90.00   26
  5  ω    -28.00  48.00   1.00    2.48    --   36.60 -38.00-150.00   76
  6  ω     12.00  62.00   1.00    2.48    --   36.60 -77.00 -30.00   50
  7  ω     48.00  74.00   1.00    2.48    --   36.60-125.00 -60.00   26
  8  ω     22.00  47.00   1.00    2.48    --   36.60-125.00 -60.00   25
  9  ω     22.00  90.00   1.00    2.48    --   36.60-125.00-150.00   68
 10  ω     70.00 103.00   1.00    2.48    --   36.60  77.00  90.00   33
 11  ω     38.00  63.00   1.00    2.48    --   36.60 -77.00-150.00   25
 12  ω    -28.00  -2.00   1.00    2.48    --   36.60 -77.00-150.00   26
 13  ω     21.00 102.00   1.00    2.48    --   36.60  57.00   0.00   81
 14  ω     58.00 111.00   1.00   11.00    --  107.34-111.00 -60.00   53
 15  ω     69.00 120.00   1.00   11.00    --  107.34 -45.00 -30.00   51
 16  ω     40.00 112.00   1.00   11.00    --  107.34 -45.00  60.00   72
 17  ω     89.00 115.00   1.00   11.00    --  107.34 -61.00-150.00   26
 18  ω    107.00 133.00   1.00   11.00    --  107.34 -77.00 -30.00   26
 19  ω     43.00 125.00   1.00   11.00    --  107.34 -45.00-180.00   82
 20  ω     58.00 109.00   1.00   11.00    --  107.34-111.00 150.00   51
 21  ω    112.00 174.00   1.00   11.00    --  107.34  77.00 -30.00   62
 22  ω    122.00 150.00   1.00   11.00    --  107.34  61.00   0.00   28
 23  ω     56.00 106.00   1.00   11.00    --  107.34 -94.00-180.00   50
 24  ω     57.00 106.00   1.00   11.00    --  107.34 -94.00   0.00   49
 25  ω     42.00 124.00   1.00   11.00    --  107.34 -45.00 -90.00   82
 26  ω    106.00 132.00   1.00   11.00    --  107.34 111.00 -90.00   26
 27  ω     38.00 174.00   1.00   11.00    --  107.34   0.00 150.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1537830000
_diffrn_orient_matrix_UB_12      -0.0508216000
_diffrn_orient_matrix_UB_13      0.0524963000
_diffrn_orient_matrix_UB_21      0.0687977000
_diffrn_orient_matrix_UB_22      -0.1135559000
_diffrn_orient_matrix_UB_23      -0.0234216000
_diffrn_orient_matrix_UB_31      0.1442025000
_diffrn_orient_matrix_UB_32      -0.0000305000
_diffrn_orient_matrix_UB_33      0.0670948000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                2805
_reflns_number_total             2915
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.228
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.036(18)
_refine_ls_extinction_coef       0.0038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2915
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.053
_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)+(0.1074P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1456
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1C-H2C
 2.1 with sigma of 0.02
 H1D-H2C
 2.1 with sigma of 0.02
3.a Free rotating group:
 O1(H1C,H1D)
3.b Ternary CH refined with riding coordinates:
 C1(H1)
3.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B), C6(H6A,H6B), C5(H5A,H5B), C4(H4A,H4B)
3.d Idealised Me refined as rotating group:
 N2(H2C,H2D,H2E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Cd1 Cd 0.18617(12) 0.94717(6) 0.16190(5) 0.0249(3) Uani 1 1 d . . . . .
Br1 Br 0.3265(2) 0.86913(9) 0.29038(6) 0.0263(4) Uani 1 1 d . . . . .
Br3 Br -0.18029(19) 0.91125(11) 0.16807(8) 0.0339(4) Uani 1 1 d . . . . .
Br2 Br 0.3304(2) 0.84111(10) 0.04780(7) 0.0333(4) Uani 1 1 d . . . . .
Br4 Br 0.2399(2) 1.15103(10) 0.16355(8) 0.0332(4) Uani 1 1 d . . . . .
N1 N -0.0094(14) 0.4783(8) 0.0843(6) 0.023(2) Uani 1 1 d . . . . .
H1A H -0.099654 0.475771 0.120530 0.028 Uiso 1 1 calc R U . . .
H1B H -0.036118 0.534154 0.053991 0.028 Uiso 1 1 calc R U . . .
C3 C 0.336(2) 0.3974(9) 0.0126(8) 0.029(3) Uani 1 1 d . . . . .
H3A H 0.430953 0.402632 -0.027923 0.035 Uiso 1 1 calc R U . . .
H3B H 0.370096 0.336881 0.045114 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3375(16) 0.5014(8) 0.0601(7) 0.020(2) Uani 1 1 d . . . . .
H2A H 0.463337 0.510729 0.083405 0.024 Uiso 1 1 calc R U . . .
H2B H 0.313682 0.562665 0.026853 0.024 Uiso 1 1 calc R U . . .
C1 C 0.1850(17) 0.4974(8) 0.1222(6) 0.0180(19) Uani 1 1 d . . . . .
H1 H 0.213106 0.436695 0.156376 0.022 Uiso 1 1 calc R U . . .
N2 N 0.3444(17) 0.6127(9) 0.2189(6) 0.032(2) Uani 1 1 d . . . . .
H2C H 0.448455 0.610115 0.189131 0.039 Uiso 1 1 calc DR U . . .
H2D H 0.349202 0.559481 0.253085 0.039 Uiso 1 1 calc R U . . .
H2E H 0.340672 0.675822 0.243213 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1669(19) 0.6005(8) 0.1704(7) 0.025(2) Uani 1 1 d . . . . .
H6A H 0.152889 0.662626 0.137047 0.029 Uiso 1 1 calc R U . . .
H6B H 0.053805 0.596105 0.202926 0.029 Uiso 1 1 calc R U . . .
C5 C -0.019(2) 0.3763(11) 0.0376(8) 0.031(3) Uani 1 1 d . . . . .
H5A H -0.144392 0.370773 0.012962 0.037 Uiso 1 1 calc R U . . .
H5B H -0.002904 0.314094 0.070703 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1373(19) 0.3780(9) -0.0224(7) 0.027(2) Uani 1 1 d . . . . .
H4A H 0.109896 0.434513 -0.059282 0.033 Uiso 1 1 calc R U . . .
H4B H 0.137973 0.309699 -0.049504 0.033 Uiso 1 1 calc R U . . .
O1 O 0.6881(16) 0.6559(8) 0.1393(6) 0.039(2) Uani 1 1 d G . . . .
H1C H 0.647566 0.720392 0.143133 0.058 Uiso 1 1 d DG U . . .
H1D H 0.744695 0.643857 0.181698 0.058 Uiso 1 1 d DG U . . .


_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
Cd1 Br1 2.6277(14) . ?
Cd1 Br3 2.5840(16) . ?
Cd1 Br2 2.5862(14) . ?
Cd1 Br4 2.5542(14) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C1 1.521(14) . ?
N1 C5 1.507(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.531(15) . ?
C3 C4 1.526(19) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.514(15) . ?
C1 H1 0.9800 . ?
C1 C6 1.535(15) . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N2 C6 1.501(17) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.509(18) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O1 H1C 0.8502 . ?
O1 H1D 0.8498 . ?

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
Br3 Cd1 Br1 105.41(5) . . ?
Br3 Cd1 Br2 108.98(5) . . ?
Br2 Cd1 Br1 109.01(5) . . ?
Br4 Cd1 Br1 107.48(5) . . ?
Br4 Cd1 Br3 108.28(5) . . ?
Br4 Cd1 Br2 117.07(5) . . ?
H1A N1 H1B 107.7 . . ?
C1 N1 H1A 108.8 . . ?
C1 N1 H1B 108.8 . . ?
C5 N1 H1A 108.8 . . ?
C5 N1 H1B 108.8 . . ?
C5 N1 C1 114.0(10) . . ?
H3A C3 H3B 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 C2 110.9(10) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C1 C2 C3 110.7(9) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
N1 C1 H1 108.7 . . ?
N1 C1 C6 107.1(9) . . ?
C2 C1 N1 108.4(8) . . ?
C2 C1 H1 108.7 . . ?
C2 C1 C6 115.0(9) . . ?
C6 C1 H1 108.7 . . ?
H2C N2 H2D 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
C6 N2 H2C 109.5 . . ?
C6 N2 H2D 109.5 . . ?
C6 N2 H2E 109.5 . . ?
C1 C6 H6A 109.9 . . ?
C1 C6 H6B 109.9 . . ?
N2 C6 C1 109.0(9) . . ?
N2 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N1 C5 H5A 109.8 . . ?
N1 C5 H5B 109.8 . . ?
N1 C5 C4 109.2(10) . . ?
H5A C5 H5B 108.3 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 C3 112.1(11) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
H1C O1 H1D 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C6 N2 170.8(9) . . . . ?
N1 C5 C4 C3 54.0(14) . . . . ?
C3 C2 C1 N1 -57.0(11) . . . . ?
C3 C2 C1 C6 -176.8(10) . . . . ?
C2 C3 C4 C5 -55.5(14) . . . . ?
C2 C1 C6 N2 -68.7(12) . . . . ?
C1 N1 C5 C4 -56.6(14) . . . . ?
C5 N1 C1 C2 58.3(12) . . . . ?
C5 N1 C1 C6 -177.1(9) . . . . ?
C4 C3 C2 C1 57.0(13) . . . . ?

_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 3.889
_oxdiff_exptl_absorpt_empirical_full_min 0.447
