# 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_pma2sncl4_finale
_database_code_depnum_ccdc_archive 'CCDC 1962554'
loop_
_audit_author_name
_audit_author_address
'Marta Morana'
;University of Pavia
Italy
;
_audit_update_record             
;
2019-10-30 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;

_audit_creation_date             2019-09-01T09:40:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'Sn1  Cl6  N2  C16  H0'
_chemical_formula_sum            'C14 H20 Cl4 N2 Sn'
_chemical_formula_weight         476.81
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_Int_Tables_number      36
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   33.505(3)
_cell_length_b                   7.7784(6)
_cell_length_c                   7.7678(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2024.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    1508
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.739
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       tabular
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.19a (Rigaku Oxford Diffraction, 2018)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.71964
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      297(2)
_diffrn_ambient_environment      air
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 200K'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0275187
_diffrn_orient_matrix_ub_12      -0.0281508
_diffrn_orient_matrix_ub_13      0.0191148
_diffrn_orient_matrix_ub_21      -0.0867463
_diffrn_orient_matrix_ub_22      0.0164875
_diffrn_orient_matrix_ub_23      -0.0053322
_diffrn_orient_matrix_ub_31      -0.0079075
_diffrn_orient_matrix_ub_32      -0.0851282
_diffrn_orient_matrix_ub_33      -0.0073663
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_number            10423
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.432
_diffrn_reflns_theta_max         36.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.97
_reflns_Friedel_coverage         0.89
_reflns_number_total             3894
_reflns_number_gt                2012
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;
 Refined as a 4-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+8.8477P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3894
_refine_ls_number_parameters     108
_refine_ls_number_restraints     135
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 0 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.86
_refine_diff_density_rms         0.119


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Sn1 Sn 0.5 0.25148(18) 0.5294(6) 0.0454(2) Uani 1 2 d S T P . .
Cl1A Cl 0.5 0.4088(18) 0.234(3) 0.070(4) Uani 0.5 2 d S T P . .
Cl1B Cl 0.5 0.4675(18) 0.181(3) 0.070(4) Uani 0.5 2 d S T P . .
Cl2A Cl 0.5 -0.0346(13) 0.3622(12) 0.0384(15) Uani 0.5 2 d S T P . .
Cl2B Cl 0.5 -0.1143(12) 0.3355(14) 0.0384(15) Uani 0.5 2 d S T P . .
Cl3 Cl 0.41561(7) 0.2558(7) 0.5318(18) 0.0800(7) Uani 1 1 d . . . . .
N1 N 0.4254(3) 0.1832(17) 0.1179(13) 0.057(2) Uani 1 1 d D U . . .
H1A H 0.419986 0.234306 0.217763 0.085 Uiso 1 1 calc R U . . .
H1B H 0.451413 0.18979 0.096748 0.085 Uiso 1 1 calc R U . . .
H1C H 0.418052 0.073316 0.123166 0.085 Uiso 1 1 calc R U . . .
C1 C 0.4033(3) 0.269(2) -0.0205(16) 0.065(4) Uani 1 1 d D U . . .
H1D H 0.407333 0.209033 -0.128443 0.079 Uiso 1 1 calc R U . . .
H1E H 0.412689 0.38639 -0.0338 0.079 Uiso 1 1 calc R U . . .
C2 C 0.35900(19) 0.2689(16) 0.0268(16) 0.064(2) Uani 1 1 d D U . . .
C3 C 0.3378(5) 0.143(2) -0.060(2) 0.096(6) Uani 1 1 d D U . . .
H3 H 0.350708 0.068288 -0.13419 0.115 Uiso 1 1 calc R U . . .
C4 C 0.2971(4) 0.131(2) -0.034(3) 0.117(7) Uani 1 1 d D U . . .
H4 H 0.282381 0.048658 -0.093367 0.14 Uiso 1 1 calc R U . . .
C5 C 0.2783(3) 0.240(3) 0.079(3) 0.142(11) Uani 1 1 d D U . . .
H5 H 0.250886 0.231771 0.094466 0.171 Uiso 1 1 calc R U . . .
C6 C 0.2993(4) 0.362(3) 0.171(3) 0.126(8) Uani 1 1 d D U . . .
H6 H 0.286553 0.434393 0.248459 0.151 Uiso 1 1 calc R U . . .
C7 C 0.3400(4) 0.374(2) 0.143(2) 0.085(5) Uani 1 1 d D U . . .
H7 H 0.354782 0.454516 0.203639 0.102 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Sn1 Cl1B 2.484(15) 2_665 ?
Sn1 Cl2A 2.576(10) . ?
Sn1 Cl1A 2.60(2) . ?
Sn1 Cl2B 2.607(11) 2_655 ?
Sn1 Cl3 2.828(2) . ?
Sn1 Cl3 2.828(2) 3_655 ?
Cl1A Cl1B 0.61(2) . ?
Cl2A Cl2B 0.654(11) . ?
N1 C1 1.466(9) . ?
N1 H1A 0.89 . ?
N1 H1B 0.89 . ?
N1 H1C 0.89 . ?
C1 C2 1.528(9) . ?
C1 H1D 0.97 . ?
C1 H1E 0.97 . ?
C2 C7 1.371(9) . ?
C2 C3 1.382(10) . ?
C3 C4 1.380(10) . ?
C3 H3 0.93 . ?
C4 C5 1.376(10) . ?
C4 H4 0.93 . ?
C5 C6 1.377(10) . ?
C5 H5 0.93 . ?
C6 C7 1.383(9) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?

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
Cl1B Sn1 Cl2A 178.1(7) 2_665 . ?
Cl1B Sn1 Cl1A 90.3(10) 2_665 . ?
Cl2A Sn1 Cl1A 87.8(6) . . ?
Cl1B Sn1 Cl2B 85.8(7) 2_665 2_655 ?
Cl2A Sn1 Cl2B 96.1(4) . 2_655 ?
Cl1A Sn1 Cl2B 176.1(6) . 2_655 ?
Cl1B Sn1 Cl3 89.22(18) 2_665 . ?
Cl2A Sn1 Cl3 90.78(18) . . ?
Cl1A Sn1 Cl3 90.0(2) . . ?
Cl2B Sn1 Cl3 89.9(2) 2_655 . ?
Cl1B Sn1 Cl3 89.22(18) 2_665 3_655 ?
Cl2A Sn1 Cl3 90.78(18) . 3_655 ?
Cl1A Sn1 Cl3 90.0(2) . 3_655 ?
Cl2B Sn1 Cl3 89.9(2) 2_655 3_655 ?
Cl3 Sn1 Cl3 178.4(4) . 3_655 ?
Cl1B Cl1A Sn1 160(5) . . ?
Cl1A Cl1B Sn1 167(5) . 2_664 ?
Cl2B Cl2A Sn1 168.2(17) . . ?
Cl2A Cl2B Sn1 132.7(17) . 2_654 ?
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 . . ?
N1 C1 C2 108.2(7) . . ?
N1 C1 H1D 110.1 . . ?
C2 C1 H1D 110.1 . . ?
N1 C1 H1E 110.1 . . ?
C2 C1 H1E 110.1 . . ?
H1D C1 H1E 108.4 . . ?
C7 C2 C3 120.0(6) . . ?
C7 C2 C1 127.4(14) . . ?
C3 C2 C1 112.6(14) . . ?
C4 C3 C2 119.2(8) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 120.0(8) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C4 C5 C6 121.5(7) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 117.8(8) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C2 C7 C6 121.5(8) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?


_chemical_name_systematic        'benzylammonium tin chloride'
_chemical_properties_physical    Air-sensitive
