# Supplementary Information (SI) for Chemical Science.
# 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_(TMA)AgBr2_150K
_database_code_depnum_ccdc_archive 'CCDC 2352448'
loop_
_audit_author_name
_audit_author_address
'Nahid Hassan'
;Indian Institute of Science Education and Research (IISER), Pune
India
;
_audit_update_record             
;
2024-05-01 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Ag0.50 Br), C4 H12 N'
_chemical_formula_sum            'C4 H12 Ag Br2 N'
_chemical_formula_weight         341.84

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'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_H-M_alt        'I m m m'
_space_group_name_Hall           '-I 2 2'

_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, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   6.7744(13)
_cell_length_b                   9.1274(19)
_cell_length_c                   15.003(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     927.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4871
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      25.27

_exptl_crystal_description       Needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.681
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    10.708
_shelx_estimated_absorpt_T_min   0.052
_shelx_estimated_absorpt_T_max   0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3149
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            4058
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.612
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             512
_reflns_number_gt                485
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0460P)²+139.7716P] 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         512
_refine_ls_number_parameters     31
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.1837
_refine_ls_wR_factor_gt          0.1817
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_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
Ag1 Ag 0.7326(3) 0.500000 0.500000 0.0289(7) Uani 1 4 d S T P . .
Br1 Br 1.000000 0.500000 0.63681(18) 0.0261(8) Uani 1 4 d S T P . .
Br2 Br 0.500000 0.2609(4) 0.500000 0.0307(8) Uani 1 4 d S T P . .
N1 N 0.500000 0.500000 0.8027(16) 0.025(5) Uani 1 4 d S T P . .
C1 C 0.500000 0.368(2) 0.7419(15) 0.033(4) Uani 1 2 d S T P . .
H1A H 0.393069 0.377868 0.698273 0.049 Uiso 0.5 1 calc R U P . .
H1B H 0.480146 0.279295 0.777240 0.049 Uiso 0.5 1 calc R U P . .
H1C H 0.626785 0.362432 0.710639 0.049 Uiso 0.5 1 calc R U P . .
C2 C 0.681(4) 0.500000 0.8615(17) 0.055(7) Uani 1 2 d S T P . .
H2A H 0.654895 0.442003 0.915205 0.083 Uiso 0.5 1 calc R U P . .
H2B H 0.713301 0.600850 0.878551 0.083 Uiso 0.5 1 calc R U P . .
H2C H 0.792347 0.457147 0.828943 0.083 Uiso 0.5 1 calc R U P . .


_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
Ag1 Br2 2.692(3) . ?
Ag1 Br2 2.692(3) 9_666 ?
Ag1 Br1 2.738(3) . ?
Ag1 Br1 2.738(3) 9_766 ?
Ag1 Ag1 3.152(5) 9_666 ?
N1 C1 1.51(3) . ?
N1 C1 1.51(3) 2_665 ?
N1 C2 1.51(3) . ?
N1 C2 1.51(3) 2_665 ?

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
Br2 Ag1 Br2 108.34(11) . 9_666 ?
Br2 Ag1 Br1 112.79(3) . . ?
Br2 Ag1 Br1 112.79(3) 9_666 . ?
Br2 Ag1 Br1 112.79(3) . 9_766 ?
Br2 Ag1 Br1 112.79(3) 9_666 9_766 ?
Br1 Ag1 Br1 97.14(10) . 9_766 ?
Br2 Ag1 Ag1 54.17(6) . 9_666 ?
Br2 Ag1 Ag1 54.17(6) 9_666 9_666 ?
Br1 Ag1 Ag1 131.43(5) . 9_666 ?
Br1 Ag1 Ag1 131.43(5) 9_766 9_666 ?
Ag1 Br1 Ag1 82.86(10) 9_766 . ?
Ag1 Br2 Ag1 71.66(11) . 9_666 ?
C1 N1 C1 106(2) . 2_665 ?
C1 N1 C2 110.7(7) . . ?
C1 N1 C2 110.7(7) 2_665 . ?
C1 N1 C2 110.7(7) . 2_665 ?
C1 N1 C2 110.7(7) 2_665 2_665 ?
C2 N1 C2 109(3) . 2_665 ?

_refine_diff_density_max         1.692
_refine_diff_density_min         -3.345
_refine_diff_density_rms         0.393

# start Validation Reply Form
_vrf_PLAT972_TRY_a               
;
PROBLEM: Check Calcd Resid. Dens. 0.69Ang From Br1 -3.09 eA-3
RESPONSE: This alert arises due to the strong absorption effects
          of heavy atoms that were not corrected for.
;
# end Validation Reply Form




####################################################################### 
# 
# 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_(TMA)AgBr2_340K
_database_code_depnum_ccdc_archive 'CCDC 2352449'
loop_
_audit_author_name
_audit_author_address
'Nahid Hassan'
;Indian Institute of Science Education and Research (IISER), Pune
India
;
_audit_update_record             
;
2024-05-01 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Ag0.50 Br), C4 H12 N'
_chemical_formula_sum            'C4 H12 Ag Br2 N'
_chemical_formula_weight         341.84

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'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_H-M_alt        'I m m m'
_space_group_name_Hall           '-I 2 2'

_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, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   6.797(3)
_cell_length_b                   9.193(5)
_cell_length_c                   15.120(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     944.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    340(2)
_cell_measurement_reflns_used    3921
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      25.01

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    10.514
_shelx_estimated_absorpt_T_min   0.077
_shelx_estimated_absorpt_T_max   0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0213
_exptl_absorpt_correction_T_max  0.0971
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      340(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            5184
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.593
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_full        25.006
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             500
_reflns_number_gt                402
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1697P)²+8.8057P] 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         500
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2576
_refine_ls_wR_factor_gt          0.2333
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.000
_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
Ag1 Ag 0.7365(3) 0.5000 0.5000 0.0634(10) Uani 1 4 d S T P . .
Br1 Br 0.5000 0.2627(3) 0.5000 0.0604(10) Uani 1 4 d S T P . .
C1 C 0.5000 0.375(3) 0.746(2) 0.090(7) Uani 1 2 d S T P . .
H1A H 0.4595 0.2887 0.7767 0.135 Uiso 0.5 1 calc R U P A -1
H1B H 0.6301 0.3614 0.7228 0.135 Uiso 0.5 1 calc R U P A -1
H1C H 0.4104 0.3943 0.6984 0.135 Uiso 0.5 1 calc R U P A -1
N1 N 0.5000 0.5000 0.8083(15) 0.049(5) Uani 1 4 d S T P . .
Br2 Br 1.0000 0.5000 0.63620(16) 0.0586(11) Uani 1 4 d S T P . .
C2 C 0.673(4) 0.5000 0.862(2) 0.105(10) Uani 1 2 d S T P . .
H2A H 0.7321 0.4051 0.8611 0.158 Uiso 0.5 1 calc R U P B -1
H2B H 0.6382 0.5246 0.9219 0.158 Uiso 0.5 1 calc R U P B -1
H2C H 0.7649 0.5703 0.8398 0.158 Uiso 0.5 1 calc 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
Ag1 Br1 2.710(3) . ?
Ag1 Br1 2.710(3) 9_666 ?
Ag1 Br2 2.729(2) . ?
Ag1 Br2 2.729(2) 9_766 ?
Ag1 Ag1 3.215(4) 9_666 ?
Br1 Ag1 2.710(3) 9_666 ?
C1 N1 1.48(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N1 C2 1.43(3) . ?
N1 C2 1.43(3) 2_665 ?
N1 C1 1.48(3) 2_665 ?
Br2 Ag1 2.729(2) 9_766 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 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
Br1 Ag1 Br1 107.23(11) . 9_666 ?
Br1 Ag1 Br2 112.91(3) . . ?
Br1 Ag1 Br2 112.91(3) 9_666 . ?
Br1 Ag1 Br2 112.91(3) . 9_766 ?
Br1 Ag1 Br2 112.91(3) 9_666 9_766 ?
Br2 Ag1 Br2 97.97(10) . 9_766 ?
Br1 Ag1 Ag1 53.62(5) . 9_666 ?
Br1 Ag1 Ag1 53.62(5) 9_666 9_666 ?
Br2 Ag1 Ag1 131.01(5) . 9_666 ?
Br2 Ag1 Ag1 131.01(5) 9_766 9_666 ?
Ag1 Br1 Ag1 72.77(11) 9_666 . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 C2 111(3) . 2_665 ?
C2 N1 C1 111.2(10) . . ?
C2 N1 C1 111.2(10) 2_665 . ?
C2 N1 C1 111.2(10) . 2_665 ?
C2 N1 C1 111.2(10) 2_665 2_665 ?
C1 N1 C1 101(3) . 2_665 ?
Ag1 Br2 Ag1 82.03(10) . 9_766 ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?


_refine_diff_density_max         1.663
_refine_diff_density_min         -2.205
_refine_diff_density_rms         0.387



####################################################################### 
# 
# 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_(TMA)AgBr2_298K
_database_code_depnum_ccdc_archive 'CCDC 2352450'
loop_
_audit_author_name
_audit_author_address
'Nahid Hassan'
;Indian Institute of Science Education and Research (IISER), Pune
India
;
_audit_update_record             
;
2024-05-01 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(Ag0.50 Br), C4 H12 N'
_chemical_formula_sum            'C4 H12 Ag Br2 N'
_chemical_formula_weight         341.84

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'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_H-M_alt        'I m m m'
_space_group_name_Hall           '-I 2 2'

_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, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   6.7923(10)
_cell_length_b                   9.1285(16)
_cell_length_c                   15.017(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     931.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2411
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      24.46

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.439
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    10.668
_shelx_estimated_absorpt_T_min   0.090
_shelx_estimated_absorpt_T_max   0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4357
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(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            3750
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.292
_diffrn_reflns_theta_max         24.673
_diffrn_reflns_theta_full        24.673
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             475
_reflns_number_gt                437
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+2.9209P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         475
_refine_ls_number_parameters     32
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0454
_refine_ls_wR_factor_gt          0.0445
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.144
_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
Ag1 Ag 0.76427(8) 0.5000 0.5000 0.0533(3) Uani 1 4 d S T P . .
Br1 Br 1.0000 0.73826(9) 0.5000 0.0515(3) Uani 1 4 d S T P . .
C1 C 1.0000 0.6293(7) 0.2528(5) 0.0771(19) Uani 1 2 d S T P . .
H1A H 0.9894 0.7174 0.2181 0.116 Uiso 0.5 1 calc R U P A -1
H1B H 1.1203 0.6312 0.2863 0.116 Uiso 0.5 1 calc R U P A -1
H1C H 0.8903 0.6228 0.2929 0.116 Uiso 0.5 1 calc R U P A -1
N1 N 1.0000 0.5000 0.1923(4) 0.0441(15) Uani 1 4 d S T P . .
Br2 Br 0.5000 0.5000 0.36369(4) 0.0486(3) Uani 1 4 d S T P . .
C2 C 0.8202(10) 0.5000 0.1377(5) 0.099(3) Uani 1 2 d S TU P . .
H2A H 0.8117 0.4096 0.1052 0.149 Uiso 0.5 1 calc R U P B -1
H2B H 0.8245 0.5805 0.0966 0.149 Uiso 0.5 1 calc R U P B -1
H2C H 0.7072 0.5098 0.1756 0.149 Uiso 0.5 1 calc 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
Ag1 Br1 2.7007(8) 9_766 ?
Ag1 Br1 2.7007(8) . ?
Ag1 Br2 2.7225(7) 9_666 ?
Ag1 Br2 2.7225(7) . ?
Ag1 Ag1 3.2022(12) 9_766 ?
Br1 Ag1 2.7007(8) 9_766 ?
C1 N1 1.490(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N1 C2 1.471(6) 2_765 ?
N1 C2 1.471(6) . ?
N1 C1 1.490(7) 2_765 ?
Br2 Ag1 2.7225(7) 9_666 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 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
Br1 Ag1 Br1 107.28(3) 9_766 . ?
Br1 Ag1 Br2 113.009(9) 9_766 9_666 ?
Br1 Ag1 Br2 113.009(9) . 9_666 ?
Br1 Ag1 Br2 113.009(9) 9_766 . ?
Br1 Ag1 Br2 113.009(9) . . ?
Br2 Ag1 Br2 97.50(3) 9_666 . ?
Br1 Ag1 Ag1 53.641(15) 9_766 9_766 ?
Br1 Ag1 Ag1 53.641(15) . 9_766 ?
Br2 Ag1 Ag1 131.249(14) 9_666 9_766 ?
Br2 Ag1 Ag1 131.249(14) . 9_766 ?
Ag1 Br1 Ag1 72.72(3) 9_766 . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 C2 112.2(7) 2_765 . ?
C2 N1 C1 109.9(2) 2_765 . ?
C2 N1 C1 109.9(2) . . ?
C2 N1 C1 109.9(2) 2_765 2_765 ?
C2 N1 C1 109.9(2) . 2_765 ?
C1 N1 C1 104.9(7) . 2_765 ?
Ag1 Br2 Ag1 82.50(3) . 9_666 ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?


_refine_diff_density_max         0.486
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.083



