# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2545862'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;University Rennes
France
;
_audit_update_record             
;
2026-05-29 deposited with the CCDC.	2026-06-08 downloaded from the CCDC.
;

_audit_creation_date             2025-04-11T10:03:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C10 H12 S4'
_chemical_formula_sum            'C10 H12 S4'
_chemical_formula_weight         260.44

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'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, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.773(2)
_cell_length_b                   5.9995(10)
_cell_length_c                   14.248(2)
_cell_angle_alpha                90
_cell_angle_beta                 119.826(5)
_cell_angle_gamma                90
_cell_volume                     1169.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1526
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      27.43
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544

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

_exptl_absorpt_coefficient_mu    0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.962

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.3487  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
# Ratio of Min/Max transmission:               0.4677                          #
#------------------------------------------------------------------------------#

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

_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_orient_matrix_ub_11      0.042764
_diffrn_orient_matrix_ub_12      0.13403
_diffrn_orient_matrix_ub_13      0.01619
_diffrn_orient_matrix_ub_21      -0.029656
_diffrn_orient_matrix_ub_22      0.029746
_diffrn_orient_matrix_ub_23      -0.079243
_diffrn_orient_matrix_ub_31      -0.051308
_diffrn_orient_matrix_ub_32      0.094518
_diffrn_orient_matrix_ub_33      0.001981
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_number            4253
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.977
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             1323
_reflns_number_gt                1027
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1484P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1323
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2129
_refine_ls_wR_factor_gt          0.1985
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.312
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.25

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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
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'
S S 0.1246 0.1234 '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
C1 C 0.4727(3) 0.0876(6) 0.4723(3) 0.0199(8) Uani 1 1 d . . . . .
C2 C 0.3548(3) 0.4299(6) 0.4055(3) 0.0229(9) Uani 1 1 d . . . . .
C3 C 0.3927(3) 0.4228(6) 0.3399(3) 0.0224(8) Uani 1 1 d . . . . .
C4 C 0.2849(3) 0.5982(7) 0.4049(4) 0.0313(10) Uani 1 1 d . . . . .
H4A H 0.320418 0.706876 0.462788 0.047 Uiso 1 1 calc R U . . .
H4B H 0.235604 0.523215 0.416393 0.047 Uiso 1 1 calc R U . . .
H4C H 0.252647 0.675132 0.334915 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3730(3) 0.5809(7) 0.2502(3) 0.0306(10) Uani 1 1 d . . . . .
H5A H 0.313952 0.667399 0.231582 0.046 Uiso 1 1 calc R U . . .
H5B H 0.363397 0.496783 0.186699 0.046 Uiso 1 1 calc R U . . .
H5C H 0.428615 0.682289 0.273511 0.046 Uiso 1 1 calc R U . . .
S1 S 0.39105(7) 0.22083(16) 0.50472(8) 0.0233(4) Uani 1 1 d . . . . .
S2 S 0.47430(7) 0.20328(16) 0.36013(8) 0.0237(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C1 1.340(7) 5_656 ?
C1 S2 1.754(4) . ?
C1 S1 1.761(4) . ?
C2 C3 1.338(5) . ?
C2 C4 1.492(5) . ?
C2 S1 1.759(4) . ?
C3 C5 1.495(5) . ?
C3 S2 1.762(4) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?

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
C1 C1 S2 123.4(4) 5_656 . ?
C1 C1 S1 122.8(4) 5_656 . ?
S2 C1 S1 113.8(2) . . ?
C3 C2 C4 127.1(4) . . ?
C3 C2 S1 117.3(3) . . ?
C4 C2 S1 115.6(3) . . ?
C2 C3 C5 127.0(4) . . ?
C2 C3 S2 117.0(3) . . ?
C5 C3 S2 116.0(3) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 S1 C1 95.80(18) . . ?
C1 S2 C3 95.97(17) . . ?

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
C4 C2 C3 C5 -0.6(7) . . . . ?
S1 C2 C3 C5 179.9(3) . . . . ?
C4 C2 C3 S2 179.8(3) . . . . ?
S1 C2 C3 S2 0.3(4) . . . . ?
C3 C2 S1 C1 2.0(3) . . . . ?
C4 C2 S1 C1 -177.5(3) . . . . ?
C1 C1 S1 C2 177.2(4) 5_656 . . . ?
S2 C1 S1 C2 -3.6(2) . . . . ?
C1 C1 S2 C3 -177.1(5) 5_656 . . . ?
S1 C1 S2 C3 3.8(2) . . . . ?
C2 C3 S2 C1 -2.5(3) . . . . ?
C5 C3 S2 C1 177.8(3) . . . . ?



# END of CIF
_chemical_name_systematic        Tetramethyltetrathiafulvalene
_chemical_name_common            TMTTF
####################################################################### 
# 
# 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_TMTTF-Br
_database_code_depnum_ccdc_archive 'CCDC 2545863'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;University Rennes
France
;
_audit_update_record             
;
2026-05-29 deposited with the CCDC.	2026-06-08 downloaded from the CCDC.
;

_audit_creation_date             2026-05-29T11:58:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C10 H12 S4, Br, 2(H2 O)'
_chemical_formula_sum            'C10 H16 Br O2 S4'
_chemical_formula_weight         376.37

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.6579(19)
_cell_length_b                   9.7456(11)
_cell_length_c                   9.0958(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.894(5)
_cell_angle_gamma                90
_cell_volume                     1462.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6281
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764

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

_exptl_absorpt_coefficient_mu    3.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_T_max  0.817

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.4711  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
# Ratio of Min/Max transmission:               0.6318                          #
#------------------------------------------------------------------------------#

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

_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_orient_matrix_ub_11      0.041595
_diffrn_orient_matrix_ub_12      -0.068412
_diffrn_orient_matrix_ub_13      0.042413
_diffrn_orient_matrix_ub_21      -0.039705
_diffrn_orient_matrix_ub_22      -0.040344
_diffrn_orient_matrix_ub_23      0.060941
_diffrn_orient_matrix_ub_31      -0.019143
_diffrn_orient_matrix_ub_32      -0.06497
_diffrn_orient_matrix_ub_33      -0.082502
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_number            8455
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             1772
_reflns_number_gt                1638
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2025/1 (Sheldrick, 2025)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2025/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+1.3471P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1772
_refine_ls_number_parameters     106
_refine_ls_number_restraints     9
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0599
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C1 C 0.05531(13) 0.5 0.3677(2) 0.0135(4) Uani 1 2 d S T P . .
C2 C -0.05640(9) 0.43099(18) 0.15744(16) 0.0153(3) Uani 1 1 d . . . . .
C3 C -0.10937(11) 0.3366(2) 0.05680(18) 0.0199(4) Uani 1 1 d . . . . .
H3A H -0.150298 0.390373 -0.006196 0.03 Uiso 1 1 calc R U . . .
H3B H -0.1363 0.271865 0.11644 0.03 Uiso 1 1 calc R U . . .
H3C H -0.076196 0.28579 -0.005721 0.03 Uiso 1 1 calc R U . . .
C4 C 0.12143(14) 0.5 0.4797(2) 0.0125(4) Uani 1 2 d S T P . .
C5 C 0.23518(9) 0.56952(18) 0.68267(16) 0.0138(3) Uani 1 1 d . . . . .
C6 C 0.29390(10) 0.65588(18) 0.78310(18) 0.0180(3) Uani 1 1 d . . . . .
H6A H 0.294502 0.625718 0.886021 0.027 Uiso 1 1 calc R U . . .
H6B H 0.277257 0.752306 0.774067 0.027 Uiso 1 1 calc R U . . .
H6C H 0.34828 0.645998 0.75475 0.027 Uiso 1 1 calc R U . . .
S1 S 0.01270(2) 0.35035(4) 0.29238(4) 0.01493(11) Uani 1 1 d . . . . .
S2 S 0.16379(2) 0.64915(4) 0.55518(4) 0.01401(11) Uani 1 1 d . . . . .
Br1 Br 0.69589(2) 0.5 0.75656(3) 0.02819(10) Uani 1 2 d S T P . .
O1 O 0.50733(18) 0.5 0.8483(3) 0.0840(12) Uani 1 2 d DS T P . .
H1O1 H 0.5543(15) 0.5 0.835(6) 0.101 Uiso 1 2 d DS U P . .
H2O1 H 0.495(3) 0.5 0.926(3) 0.101 Uiso 1 2 d DS U P . .
O2A O 0.4361(7) 0.4423(13) 0.5506(13) 0.0416(19) Uani 0.25 1 d D . P A -1
H1A H 0.402(5) 0.479(12) 0.491(8) 0.05 Uiso 0.25 1 d D . P B -1
H2A H 0.444(6) 0.475(13) 0.634(6) 0.05 Uiso 0.25 1 d D . P C -1
O2B O 0.4242(6) 0.5 0.5760(12) 0.0416(19) Uani 0.5 2 d DS T P D 2
H1B H 0.386(3) 0.5 0.508(6) 0.05 Uiso 0.5 2 d DS . P E 2
H2B H 0.467(3) 0.5 0.538(8) 0.05 Uiso 0.5 2 d DS . P F 2



#----------------------------------------------------------------------------#
#                   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
C1 C4 1.394(3) . ?
C1 S1 1.7224(12) 6_565 ?
C1 S1 1.7224(12) . ?
C2 C2 1.345(4) 6_565 ?
C2 C3 1.497(2) . ?
C2 S1 1.7494(16) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 S2 1.7173(12) . ?
C4 S2 1.7174(12) 6_565 ?
C5 C5 1.355(3) 6_565 ?
C5 C6 1.501(2) . ?
C5 S2 1.7270(16) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
O1 H1O1 0.809(19) . ?
O1 H2O1 0.761(18) . ?
O2A H1A 0.81(2) . ?
O2A H2A 0.81(2) . ?
O2B H1B 0.82(2) . ?
O2B H2B 0.82(2) . ?

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
C4 C1 S1 122.13(6) . 6_565 ?
C4 C1 S1 122.13(6) . . ?
S1 C1 S1 115.71(12) 6_565 . ?
C2 C2 C3 127.91(10) 6_565 . ?
C2 C2 S1 116.70(6) 6_565 . ?
C3 C2 S1 115.39(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 S2 122.16(6) . . ?
C1 C4 S2 122.16(6) . 6_565 ?
S2 C4 S2 115.65(12) . 6_565 ?
C5 C5 C6 124.10(9) 6_565 . ?
C5 C5 S2 116.70(6) 6_565 . ?
C6 C5 S2 119.19(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 S1 C2 95.40(8) . . ?
C4 S2 C5 95.47(8) . . ?
H1O1 O1 H2O1 122(5) . . ?
H1A O2A H2A 117(6) . . ?
H1B O2B H2B 108(5) . . ?

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
S1 C1 C4 S2 1.9(3) 6_565 . . . ?
S1 C1 C4 S2 -179.83(12) . . . . ?
S1 C1 C4 S2 179.83(12) 6_565 . . 6_565 ?
S1 C1 C4 S2 -1.9(3) . . . 6_565 ?
C4 C1 S1 C2 -175.40(19) . . . . ?
S1 C1 S1 C2 2.94(14) 6_565 . . . ?
C2 C2 S1 C1 -1.75(8) 6_565 . . . ?
C3 C2 S1 C1 179.04(13) . . . . ?
C1 C4 S2 C5 177.97(19) . . . . ?
S2 C4 S2 C5 -0.06(14) 6_565 . . . ?
C5 C5 S2 C4 0.03(8) 6_565 . . . ?
C6 C5 S2 C4 178.69(14) . . . . ?



# END of CIF
_chemical_name_systematic        
'Tetramethyltetrathiafulvalenium bromide water solvate'
_chemical_name_common            (TMTTF)Br(H2O)2
