# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ZnBr4_300K
_audit_block_doi                 10.5517/ccdc.csd.cc2bts98
_database_code_depnum_ccdc_archive 'CCDC 2169730'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Korea Basic Science Institute
South Korea
;
_audit_update_record             
;
2022-05-01 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H18 N2, Br4 Zn'
_chemical_formula_sum            'C6 H18 Br4 N2 Zn'
_chemical_formula_weight         503.23

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'
Br Br -0.2901 2.4595 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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

_cell_length_a                   7.7833(2)
_cell_length_b                   14.5312(4)
_cell_length_c                   13.2396(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.8650(10)
_cell_angle_gamma                90
_cell_volume                     1497.24(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    8113
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.81

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    12.284
_shelx_estimated_absorpt_T_min   0.278
_shelx_estimated_absorpt_T_max   0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4765
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27490
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.081
_diffrn_reflns_theta_max         27.941
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3572
_reflns_number_gt                2915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+1.3692P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3572
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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_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 0.38603(5) 0.28255(3) 0.21314(3) 0.03755(10) Uani 1 1 d . . . . .
Br2 Br 0.54594(5) 0.11727(3) 0.42766(3) 0.04156(11) Uani 1 1 d . . . . .
Br3 Br 0.87746(5) 0.22135(3) 0.23083(3) 0.04788(12) Uani 1 1 d . . . . .
Br4 Br 0.53552(5) 0.03274(2) 0.14607(3) 0.04020(11) Uani 1 1 d . . . . .
Zn1 Zn 0.59375(5) 0.16441(3) 0.25397(3) 0.03101(11) Uani 1 1 d . . . . .
N1 N 0.3406(4) 0.3193(2) 0.4703(2) 0.0421(8) Uani 1 1 d . . . . .
H1NA H 0.400286 0.269395 0.487836 0.063 Uiso 1 1 calc R U . . .
H1NB H 0.371001 0.337278 0.408818 0.063 Uiso 1 1 calc R U . . .
H1NC H 0.362169 0.364205 0.514333 0.063 Uiso 1 1 calc R U . . .
N2 N 0.7148(4) 0.4339(2) 0.1671(2) 0.0392(7) Uani 1 1 d . . . . .
H2NA H 0.617877 0.454372 0.193969 0.059 Uiso 1 1 calc R U . . .
H2NB H 0.700321 0.427952 0.100568 0.059 Uiso 1 1 calc R U . . .
H2NC H 0.741863 0.379587 0.193867 0.059 Uiso 1 1 calc R U . . .
C1 C 0.1539(5) 0.2974(3) 0.4699(3) 0.0436(9) Uani 1 1 d . . . . .
H1A H 0.121351 0.276814 0.536636 0.052 Uiso 1 1 calc R U . . .
H1AB H 0.130888 0.247738 0.422697 0.052 Uiso 1 1 calc R U . . .
C2 C 0.0463(6) 0.3810(3) 0.4402(3) 0.0449(10) Uani 1 1 d . . . . .
H2A H 0.085609 0.403813 0.375694 0.054 Uiso 1 1 calc R U . . .
H2AB H -0.072304 0.361751 0.431197 0.054 Uiso 1 1 calc R U . . .
C3 C 0.0532(5) 0.4592(2) 0.5166(3) 0.0387(9) Uani 1 1 d . . . . .
H3A H 0.011897 0.437167 0.580950 0.046 Uiso 1 1 calc R U . . .
H3AB H 0.171614 0.478556 0.526237 0.046 Uiso 1 1 calc R U . . .
C4 C 0.8560(5) 0.5008(3) 0.1884(3) 0.0397(9) Uani 1 1 d . . . . .
H4A H 0.869780 0.508063 0.260926 0.048 Uiso 1 1 calc R U . . .
H4AB H 0.824947 0.560259 0.160237 0.048 Uiso 1 1 calc R U . . .
C5 C 1.0241(5) 0.4701(3) 0.1447(3) 0.0437(9) Uani 1 1 d . . . . .
H5A H 1.056906 0.412294 0.176221 0.052 Uiso 1 1 calc R U . . .
H5AB H 1.111431 0.515075 0.162527 0.052 Uiso 1 1 calc R U . . .
C6 C 1.0243(5) 0.4569(2) 0.0298(3) 0.0384(9) Uani 1 1 d . . . . .
H6A H 1.137889 0.437162 0.009826 0.046 Uiso 1 1 calc R U . . .
H6AB H 0.944223 0.408125 0.012033 0.046 Uiso 1 1 calc R 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
Br1 Zn1 2.4139(5) . ?
Br2 Zn1 2.4333(5) . ?
Br3 Zn1 2.3822(6) . ?
Br4 Zn1 2.4264(5) . ?
N1 C1 1.487(5) . ?
N1 H1NA 0.8900 . ?
N1 H1NB 0.8900 . ?
N1 H1NC 0.8900 . ?
N2 C4 1.491(5) . ?
N2 H2NA 0.8900 . ?
N2 H2NB 0.8900 . ?
N2 H2NC 0.8900 . ?
C1 C2 1.523(5) . ?
C1 H1A 0.9700 . ?
C1 H1AB 0.9700 . ?
C2 C3 1.522(5) . ?
C2 H2A 0.9700 . ?
C2 H2AB 0.9700 . ?
C3 C3 1.507(7) 3_566 ?
C3 H3A 0.9700 . ?
C3 H3AB 0.9700 . ?
C4 C5 1.507(5) . ?
C4 H4A 0.9700 . ?
C4 H4AB 0.9700 . ?
C5 C6 1.533(5) . ?
C5 H5A 0.9700 . ?
C5 H5AB 0.9700 . ?
C6 C6 1.525(7) 3_765 ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?

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 Zn1 Br1 110.07(2) . . ?
Br3 Zn1 Br4 111.31(2) . . ?
Br1 Zn1 Br4 108.08(2) . . ?
Br3 Zn1 Br2 112.00(2) . . ?
Br1 Zn1 Br2 107.482(19) . . ?
Br4 Zn1 Br2 107.73(2) . . ?
C1 N1 H1NA 109.5 . . ?
C1 N1 H1NB 109.5 . . ?
H1NA N1 H1NB 109.5 . . ?
C1 N1 H1NC 109.5 . . ?
H1NA N1 H1NC 109.5 . . ?
H1NB N1 H1NC 109.5 . . ?
C4 N2 H2NA 109.5 . . ?
C4 N2 H2NB 109.5 . . ?
H2NA N2 H2NB 109.5 . . ?
C4 N2 H2NC 109.5 . . ?
H2NA N2 H2NC 109.5 . . ?
H2NB N2 H2NC 109.5 . . ?
N1 C1 C2 111.3(3) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1AB 109.4 . . ?
C2 C1 H1AB 109.4 . . ?
H1A C1 H1AB 108.0 . . ?
C3 C2 C1 114.2(3) . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2AB 108.7 . . ?
C1 C2 H2AB 108.7 . . ?
H2A C2 H2AB 107.6 . . ?
C3 C3 C2 112.3(4) 3_566 . ?
C3 C3 H3A 109.1 3_566 . ?
C2 C3 H3A 109.1 . . ?
C3 C3 H3AB 109.1 3_566 . ?
C2 C3 H3AB 109.1 . . ?
H3A C3 H3AB 107.9 . . ?
N2 C4 C5 112.1(3) . . ?
N2 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N2 C4 H4AB 109.2 . . ?
C5 C4 H4AB 109.2 . . ?
H4A C4 H4AB 107.9 . . ?
C4 C5 C6 115.6(3) . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5AB 108.4 . . ?
C6 C5 H5AB 108.4 . . ?
H5A C5 H5AB 107.4 . . ?
C6 C6 C5 114.0(4) 3_765 . ?
C6 C6 H6A 108.8 3_765 . ?
C5 C6 H6A 108.8 . . ?
C6 C6 H6AB 108.8 3_765 . ?
C5 C6 H6AB 108.8 . . ?
H6A C6 H6AB 107.7 . . ?

_refine_diff_density_max         1.150
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.116

