# Supplementary Information (SI) for RSC Advances.
# 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_amb-27_auto
_database_code_depnum_ccdc_archive 'CCDC 2288459'
loop_
_audit_author_name
_audit_author_address
'Anand Maurya'
;Banaras Hindu University Varanasi UP India
India
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2024-09-04 downloaded from the CCDC.
;
_audit_creation_date             2023-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        5-(4-bromophenyl)-2H-tetrazole
_chemical_formula_moiety         'C7 H5 Br N4'
_chemical_formula_sum            'C7 H5 Br N4'
_chemical_formula_weight         112.53
_chemical_melting_point          458
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'
N N 0.0311 0.0180 '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           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   4.14920(10)
_cell_length_b                   19.9564(5)
_cell_length_c                   9.7232(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     805.11(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    135.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.521
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Orthorhombic
_exptl_crystal_F_000             440
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4708
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.071
_diffrn_reflns_theta_min         4.431
_diffrn_ambient_temperature      135.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                725
_reflns_number_total             838
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0003(4)
_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   1.088
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.088
_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)+(0.0749P)²+0.2325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1254
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_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
Br01 Br 0.12255(13) 0.53419(3) 0.750000 0.0857(4) Uani 1 2 d S T P . .
N002 N 1.0038(7) 0.24038(13) 0.6403(2) 0.0558(6) Uani 1 1 d . . . . .
N1 N 1.1865(7) 0.18825(14) 0.6833(3) 0.0642(7) Uani 1 1 d . . . . .
C004 C 0.6937(10) 0.3326(2) 0.750000 0.0492(9) Uani 1 2 d S T P . .
C005 C 0.8923(8) 0.2726(2) 0.750000 0.0470(9) Uani 1 2 d S T P . .
C006 C 0.5975(8) 0.36268(18) 0.6275(3) 0.0578(8) Uani 1 1 d . . . . .
C007 C 0.3423(10) 0.4505(3) 0.750000 0.0635(11) Uani 1 2 d S T P . .
C008 C 0.4215(8) 0.42125(19) 0.6266(3) 0.0651(8) Uani 1 1 d . . . . .
H008 H 0.361(7) 0.4454(19) 0.542(4) 0.060(9) Uiso 1 1 d . . . . .
H002 H 0.98(2) 0.250000 0.500000 0.17(3) Uiso 1 2 d S . P . .
H006 H 0.648(7) 0.3441(18) 0.565(4) 0.054(10) 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
Br01 C007 1.902(5) . ?
N002 N1 1.353(4) . ?
N002 C005 1.329(3) . ?
N002 H002 1.380(6) . ?
N1 N1 1.298(5) 6_557 ?
C004 C005 1.454(6) . ?
C004 C006 1.392(4) . ?
C004 C006 1.392(4) 6_557 ?
C006 C008 1.378(5) . ?
C006 H006 0.74(4) . ?
C007 C008 1.374(4) 6_557 ?
C007 C008 1.374(4) . ?
C008 H008 0.98(4) . ?

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
N1 N002 H002 117(2) . . ?
C005 N002 N1 108.6(2) . . ?
C005 N002 H002 135(2) . . ?
N1 N1 N002 107.98(14) 6_557 . ?
C006 C004 C005 121.2(2) . . ?
C006 C004 C005 121.2(2) 6_557 . ?
C006 C004 C006 117.7(4) 6_557 . ?
N002 C005 N002 106.8(4) 6_557 . ?
N002 C005 C004 126.61(18) 6_557 . ?
N002 C005 C004 126.61(18) . . ?
C004 C006 H006 114(3) . . ?
C008 C006 C004 121.5(3) . . ?
C008 C006 H006 125(3) . . ?
C008 C007 Br01 119.2(2) . . ?
C008 C007 Br01 119.2(2) 6_557 . ?
C008 C007 C008 121.6(5) 6_557 . ?
C006 C008 H008 124(2) . . ?
C007 C008 C006 118.8(3) . . ?
C007 C008 H008 117(2) . . ?

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
Br01 C007 C008 C006 176.2(3) . . . . ?
N1 N002 C005 N002 -0.4(4) . . . 6_557 ?
N1 N002 C005 C004 178.1(3) . . . . ?
C004 C006 C008 C007 0.4(5) . . . . ?
C005 N002 N1 N1 0.2(3) . . . 6_557 ?
C005 C004 C006 C008 -177.0(3) . . . . ?
C006 C004 C005 N002 0.4(6) . . . . ?
C006 C004 C005 N002 -178.6(3) 6_557 . . . ?
C006 C004 C005 N002 -0.4(6) 6_557 . . 6_557 ?
C006 C004 C005 N002 178.6(3) . . . 6_557 ?
C006 C004 C006 C008 2.0(6) 6_557 . . . ?
C008 C007 C008 C006 -3.0(7) 6_557 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Efflorescent
