# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_BZA2SnI4
_database_code_depnum_ccdc_archive 'CCDC 1962559'
loop_
_audit_author_name
_audit_author_address
Massimo
;University of Pavia
Italy
;
_audit_update_record             
;
2019-10-30 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'benzylammonium tin iodide'
_chemical_name_common            'Phenylmethylammonium tin iodide'
_chemical_melting_point          ?
_chemical_formula_moiety         'I4 Sn, 2(C7 H10 N)'
_chemical_formula_sum            'C14 H20 I4 N2 Sn'
_chemical_formula_weight         842.63

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'
I I -0.4742 1.8119 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-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                   9.1105(14)
_cell_length_b                   8.6776(13)
_cell_length_c                   28.754(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2273.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      20
_cell_measurement_theta_max      24

_exptl_crystal_description       TABULAR
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.458
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    6.542
_exptl_absorpt_correction_type   PSI-SCAN
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_T_max  0.386
_exptl_absorpt_process_details   
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'profiled omega scans'
_diffrn_standards_number         3
_diffrn_standards_interval_time  300
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6660
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.416
_diffrn_reflns_theta_max         30.064
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3334
_reflns_number_gt                2782
_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       'CAD4 Express (Enraf Nonius, 1994)'
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al.2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0415P)²+3.8729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     DIRECT
_atom_sites_solution_secondary   DIFMAP
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00133(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3334
_refine_ls_number_parameters     99
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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
I1 I 0.28824(4) 0.29076(4) 0.49275(2) 0.04951(13) Uani 1 1 d . . . . .
I2 I 0.54468(5) 0.02018(5) 0.39134(2) 0.05508(14) Uani 1 1 d . . . . .
Sn1 Sn 0.500000 0.000000 0.500000 0.03688(13) Uani 1 2 d S . P . .
N1 N 0.5804(6) 0.4342(7) 0.4134(2) 0.0616(13) Uani 1 1 d . . . . .
H1A H 0.547058 0.339459 0.407981 0.092 Uiso 1 1 calc R U . . .
H1B H 0.588448 0.448974 0.443904 0.092 Uiso 1 1 calc R U . . .
H1C H 0.668040 0.445467 0.400112 0.092 Uiso 1 1 calc R U . . .
C1 C 0.4755(11) 0.5499(9) 0.3934(3) 0.076(2) Uani 1 1 d . . . . .
H1D H 0.385073 0.549203 0.411205 0.091 Uiso 1 1 calc R U . . .
H1E H 0.517872 0.652211 0.395528 0.091 Uiso 1 1 calc R U . . .
C2 C 0.4428(7) 0.5136(7) 0.3438(3) 0.0547(14) Uani 1 1 d . . . . .
C3 C 0.3334(7) 0.4091(10) 0.3330(3) 0.076(2) Uani 1 1 d . . . . .
H3 H 0.282629 0.359525 0.356754 0.092 Uiso 1 1 calc R U . . .
C4 C 0.2993(9) 0.3781(14) 0.2872(4) 0.099(3) Uani 1 1 d . . . . .
H4 H 0.224992 0.308390 0.280209 0.119 Uiso 1 1 calc R U . . .
C5 C 0.3741(12) 0.4491(11) 0.2522(3) 0.089(3) Uani 1 1 d . . . . .
H5 H 0.351459 0.427284 0.221356 0.107 Uiso 1 1 calc R U . . .
C6 C 0.4825(11) 0.5524(11) 0.2625(3) 0.084(2) Uani 1 1 d . . . . .
H6 H 0.533277 0.601600 0.238743 0.101 Uiso 1 1 calc R U . . .
C7 C 0.5162(9) 0.5835(9) 0.3081(3) 0.0721(19) Uani 1 1 d . . . . .
H7 H 0.590481 0.653479 0.314786 0.087 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
I1 Sn1 3.1830(5) . ?
I1 Sn1 3.1994(5) 3_456 ?
I2 Sn1 3.1557(8) . ?
N1 C1 1.501(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C2 1.490(11) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C2 C7 1.368(10) . ?
C2 C3 1.382(10) . ?
C3 C4 1.380(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.371(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?

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
Sn1 I1 Sn1 160.572(14) . 3_456 ?
I2 Sn1 I2 180.0 . 5_656 ?
I2 Sn1 I1 88.243(11) . . ?
I2 Sn1 I1 91.757(11) 5_656 . ?
I2 Sn1 I1 91.759(11) . 5_656 ?
I2 Sn1 I1 88.241(11) 5_656 5_656 ?
I1 Sn1 I1 180.0 . 5_656 ?
I2 Sn1 I1 85.825(11) . 3_556 ?
I2 Sn1 I1 94.175(11) 5_656 3_556 ?
I1 Sn1 I1 92.975(12) . 3_556 ?
I1 Sn1 I1 87.025(12) 5_656 3_556 ?
I2 Sn1 I1 94.175(11) . 7_655 ?
I2 Sn1 I1 85.825(11) 5_656 7_655 ?
I1 Sn1 I1 87.025(12) . 7_655 ?
I1 Sn1 I1 92.975(12) 5_656 7_655 ?
I1 Sn1 I1 180.0 3_556 7_655 ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 C1 N1 110.6(6) . . ?
C2 C1 H1D 109.5 . . ?
N1 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1D C1 H1E 108.1 . . ?
C7 C2 C3 118.3(8) . . ?
C7 C2 C1 121.8(7) . . ?
C3 C2 C1 119.8(7) . . ?
C4 C3 C2 120.3(8) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.3(9) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.8(9) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 119.9(8) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 121.4(8) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?

_refine_diff_density_max         0.990
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.169

