# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1970631'
loop_
_audit_author_name
_audit_author_address
'Gao Zhang-Ran'
;Laboratory of Solid State Microstructures, Nanjing University, Nanjing, China
China
;
_audit_update_record             
;
2019-12-07 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Trimethylammonium bromide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H10 Br N'
_chemical_formula_weight         140.02

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   5.4218(4)
_cell_length_b                   8.1553(6)
_cell_length_c                   6.9274(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.953(6)
_cell_angle_gamma                90
_cell_volume                     292.99(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    773
_cell_measurement_theta_min      3.074
_cell_measurement_theta_max      30.762

_exptl_crystal_description       lamellar
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.867
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2656
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.074
_diffrn_reflns_theta_max         30.762
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             773
_reflns_number_gt                632
_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)+(0.0750P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         773
_refine_ls_number_parameters     50
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.969
_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
Br1 Br 0.03589(9) 0.2500 0.69991(7) 0.0477(3) Uani 1 2 d S T P . .
N1 N -0.4238(8) 0.2500 1.2790(6) 0.0404(10) Uani 1 2 d DS T P . .
C1 C -0.2760(13) 0.2500 1.1277(10) 0.0623(17) Uani 1 2 d DS T P . .
C2 C -0.5841(9) 0.1005(6) 1.2593(7) 0.0516(10) Uani 1 1 d D . . . .
H3 H -0.171(8) 0.148(4) 1.151(8) 0.075(16) Uiso 1 1 d D . . . .
H1 H -0.712(6) 0.100(5) 1.125(4) 0.036(9) Uiso 1 1 d D . . . .
H2 H -0.471(8) 0.002(5) 1.275(8) 0.076(16) Uiso 1 1 d D . . . .
H4 H -0.686(8) 0.108(7) 1.361(6) 0.072(16) Uiso 1 1 d D . . . .
H5 H -0.411(8) 0.2500 0.995(5) 0.043(15) Uiso 1 2 d DS . P . .
H6 H -0.298(9) 0.2500 1.413(5) 0.049(16) Uiso 1 2 d DS . P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0413(4) 0.0588(4) 0.0336(3) 0.000 -0.0040(2) 0.000
N1 0.029(2) 0.060(3) 0.027(2) 0.000 -0.0004(15) 0.000
C1 0.041(3) 0.096(6) 0.048(3) 0.000 0.010(3) 0.000
C2 0.050(2) 0.052(3) 0.045(2) 0.0078(19) 0.0028(17) -0.001(2)

_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
N1 C2 1.480(6) 4_565 ?
N1 C2 1.480(6) . ?
N1 C1 1.493(7) . ?

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
C2 N1 C2 110.9(5) 4_565 . ?
C2 N1 C1 110.9(3) 4_565 . ?
C2 N1 C1 110.9(3) . . ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.116

_shelx_res_file                  
;

    1.res created by SHELXL-2014/7


TITL 1 in P2(1)/m
CELL 0.71073   5.42182   8.15532   6.92735  90.0000 106.9531  90.0000
ZERR    4.00   0.00035   0.00056   0.00040   0.0000   0.0063   0.0000
LATT  1
SYMM -X, 0.5+Y, -Z
SFAC C H N BR
UNIT 12 40 4 4

DFIX 1.0 0.02 C1 H3 C2 H1 C2 H2 C2 H4 C1 H5 N1 H6
L.S. 200
BOND
FMAP 2
PLAN 20
ACTA

WGHT    0.075000
FVAR       0.76995
BR1   4    0.035888    0.250000    0.699910    10.50000    0.04127    0.05878 =
         0.03357    0.00000   -0.00396    0.00000
N1    3   -0.423771    0.250000    1.278952    10.50000    0.02879    0.05994 =
         0.02714    0.00000   -0.00038    0.00000
C1    1   -0.276016    0.250000    1.127658    10.50000    0.04131    0.09564 =
         0.04835    0.00000    0.01033    0.00000
C2    1   -0.584148    0.100538    1.259307    11.00000    0.05050    0.05202 =
         0.04524    0.00776    0.00280   -0.00087
H3    2   -0.171243    0.148153    1.151289    11.00000    0.07534
H1    2   -0.712304    0.100366    1.124657    11.00000    0.03636
H2    2   -0.471339    0.002343    1.274719    11.00000    0.07565
H4    2   -0.686054    0.107892    1.361301    11.00000    0.07211
H5    2   -0.410904    0.250000    0.995356    10.50000    0.04338
H6    2   -0.297660    0.250000    1.413151    10.50000    0.04880
HKLF 4

REM  1 in P2(1)/m
REM R1 =  0.0394 for     632 Fo > 4sig(Fo)  and  0.0505 for all     773 data
REM     50 parameters refined using      6 restraints

END

WGHT      0.0653      0.0000

REM Highest difference peak  0.699,  deepest hole -0.823,  1-sigma level  0.116
Q1    1  -0.0958  0.1761  0.6861  11.00000  0.05    0.70
Q2    1   0.1534  0.1687  0.6823  11.00000  0.05    0.62
Q3    1  -0.1313  0.2500  0.5976  10.50000  0.05    0.33
Q4    1  -0.2869  0.1439  0.6651  11.00000  0.05    0.31
Q5    1  -0.7977 -0.1070  1.2051  11.00000  0.05    0.31
Q6    1   0.0194  0.0451  0.6570  11.00000  0.05    0.31
Q7    1  -0.8844 -0.0140  1.3928  11.00000  0.05    0.30
Q8    1   0.1215  0.1046  0.7927  11.00000  0.05    0.28
Q9    1  -0.5349 -0.1776  1.3004  11.00000  0.05    0.28
Q10   1  -0.4603  0.0419  1.2629  11.00000  0.05    0.25
Q11   1  -0.6237  0.0235  1.3940  11.00000  0.05    0.25
Q12   1  -0.2521 -0.1057  1.3860  11.00000  0.05    0.24
Q13   1  -0.1921  0.0282  1.4804  11.00000  0.05    0.24
Q14   1  -0.8554  0.1036  0.9714  11.00000  0.05    0.23
Q15   1  -0.8356  0.0964  1.5208  11.00000  0.05    0.23
Q16   1  -0.9434 -0.0889  1.1019  11.00000  0.05    0.23
Q17   1  -0.2236 -0.0086  1.1003  11.00000  0.05    0.23
Q18   1   0.0365  0.0718  1.2729  11.00000  0.05    0.22
Q19   1  -0.6805  0.2500  0.8506  10.50000  0.05    0.22
Q20   1  -0.1951 -0.0159  1.2442  11.00000  0.05    0.21
;
_shelx_res_checksum              10489

_chemical_properties_physical    Moisture-sensitive,Hygroscopic
