# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2001
# CCDC Number: 1145/254

data_k-(BETS)2C(CN)3 #T=50K

_audit_creation_method            SHELXL
_chemical_formula_sum             'C12 H8 N1.50 S4 Se4'
_chemical_formula_weight          617.28

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Se'  'Se'  -0.0929   2.2259
 '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'
 'C'  'C'   0.0033   0.0016
 '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'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y, -z'
 'x, y+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y, z'
 '-x, -y+1/2, -z+1/2'
 'x-1/2, -y+1/2, z+1/2'

_cell_length_a                    11.482(6)
_cell_length_b                    8.330(3)
_cell_length_c                    35.04(1)
_cell_angle_alpha                 90.00
_cell_angle_beta                  94.87(4)
_cell_angle_gamma                 90.00
_cell_volume                      3339(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     50
_cell_measurement_reflns_used     25

_exptl_crystal_density_diffrn     2.455
_exptl_crystal_F_000              2324
_exptl_absorpt_coefficient_mu     9.281

_diffrn_ambient_temperature       50
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_reflns_number             6979
_diffrn_reflns_av_sigmaI/netI     0.109
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          2.42
_diffrn_reflns_theta_max          29.96
_reflns_number_total              4228
_reflns_number_observed           2430
_reflns_observed_criterion        >3sigma(I)

_computing_structure_solution     'Patterson Methods (DIRDIF92 PATTY)'
_computing_structure_refinement   'Full-matrix least-squares'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 906 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
 are based on F, with F set to zero for negative F^2^. The observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[\s^2^(Fo^2^)+(0.1596P)^2^+9.0275P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4228
_refine_ls_number_parameters      187
_refine_ls_number_restraints      0
_refine_ls_R_factor_obs           0.082
_refine_ls_wR_factor_obs          0.092
_refine_ls_goodness_of_fit_obs    2.69
_refine_ls_restrained_S_obs       1.011

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_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Se1 Se 0.0223(1) 0.5353(1) 0.27782(4) 0.0249(4) Uani 1 d . . .
Se2 Se 0.2164(1) 0.2772(1) 0.25846(4) 0.0242(4) Uani 1 d . . .
Se3 Se 0.1296(1) 0.2883(1) 0.16708(4) 0.0243(4) Uani 1 d . . .
Se4 Se -0.0789(1) 0.5298(1) 0.18120(4) 0.0247(4) Uani 1 d . . .
S1 S 0.1254(3) 0.5657(3) 0.36135(9) 0.025(1) Uani 1 d . . .
S2 S 0.3289(3) 0.2683(4) 0.33960(9) 0.028(1) Uani 1 d . . .
S3 S 0.0590(3) 0.2697(3) 0.08050(9) 0.026(1) Uani 1 d . . .
S4 S -0.1656(3) 0.5405(4) 0.09626(9) 0.030(1) Uani 1 d . . .
C1 C 0.087(1) 0.409(1) 0.2387(4) 0.039(4) Uani 1 d . . .
C2 C 0.052(1) 0.413(1) 0.2035(4) 0.031(4) Uani 1 d . . .
C3 C 0.140(1) 0.468(1) 0.3163(4) 0.028(4) Uani 1 d . . .
C4 C 0.224(1) 0.361(1) 0.3090(4) 0.026(4) Uani 1 d . . .
C5 C 0.025(1) 0.356(1) 0.1249(4) 0.035(4) Uani 1 d . . .
C6 C -0.061(1) 0.459(1) 0.1309(3) 0.025(4) Uani 1 d . . .
C7 C 0.212(1) 0.432(1) 0.3941(4) 0.029(4) Uani 1 d . . .
H7A H 0.1695 0.3296 0.3956 0.029 Uiso 1 calc R . .
H7B H 0.2203 0.4770 0.4191 0.029 Uiso 1 calc R . .
C8 C  0.328(1) 0.393(2) 0.3817(4) 0.032(4) Uani 1 d . . .
H8A H 0.3709 0.4925 0.3777 0.032 Uiso 1 calc R . .
H8B H 0.3752 0.3378 0.4031 0.032 Uiso 1 calc R . .
C9 C 0.004(1) 0.427(1) 0.0499(4) 0.033(4) Uani 1 d . . .
H9A H 0.0203 0.4009 0.0235 0.033 Uiso 1 calc R . .
H9B H 0.0457 0.5261 0.0565 0.033 Uiso 1 calc R . .
C10 C -0.130(2) 0.451(2) 0.0516(4) 0.043(6) Uani 1 d . . .
H10A H -0.1596 0.5218 0.0305 0.043 Uiso 1 calc R . .
H10B H -0.1698 0.3498 0.0481 0.043 Uiso 1 calc R . .
C11 C 0.597(2) -0.058(3) -0.0041(7) 0.029(6) Uiso 0.50 d PD . .
C12 C 0.481(3) -0.123(3) -0.0169(7) 0.028(6) Uiso 0.50 d PD . .
N12 N 0.391(1) -0.200(1) -0.0278(4) 0.043(3) Uiso 1 d PD . .
C13 C 0.695(3) -0.148(3) -0.0070(8) 0.039(7) Uiso 0.50 d PD . .
N13 N 0.777(2) -0.224(2) -0.0084(6) 0.032(6) Uiso 0.50 d PD . .
C14 C 0.608(3) 0.100(3) 0.0150(8) 0.036(7) Uiso 0.50 d PD . .

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
Se1 0.0227(10) 0.0150(5) 0.0309(6) 0.0013(5) 0.0069(5) -0.0005(5)
Se2 0.0228(9) 0.0152(5) 0.0291(6) 0.0016(5) 0.0067(5) -0.0005(5)
Se3 0.0223(9) 0.0163(6) 0.0287(6) 0.0015(5) 0.0069(5) -0.0010(5)
Se4 0.0238(10) 0.0149(5) 0.0300(6) 0.0006(5) 0.0082(5) -0.0004(5)
S1 0.026(2) 0.017(1) 0.027(1) 0.001(1) 0.005(1) -0.001(1) 
S2 0.033(2) 0.017(1) 0.027(1) 0.003(1) 0.005(1) 0.000(1) 
S3 0.022(2) 0.018(1) 0.032(1) 0.002(1) 0.006(1) -0.001(1) 
S4 0.026(2) 0.027(2) 0.028(1) 0.006(1) 0.005(1) 0.000(1) 
C1 0.06(1) 0.012(5) 0.036(7) 0.006(6) 0.023(7) -0.002(5)        
C2 0.035(9) 0.014(5) 0.037(7) -0.002(6) 0.007(6) 0.002(5) 
C3 0.020(10) 0.019(6) 0.040(7) -0.006(5) 0.012(6) 0.001(5) 
C4 0.032(9) 0.011(5) 0.031(6) -0.001(5) 0.008(6) 0.002(4) 
C5 0.04(1) 0.017(6) 0.039(7) -0.008(6) 0.003(6) 0.004(5)        
C6 0.029(10) 0.018(5) 0.024(5) -0.004(5) 0.011(5) 0.001(5) 
C7 0.029(10) 0.028(6) 0.026(6) -0.001(6) 0.012(6) 0.003(5) 
C8 0.020(9) 0.026(6) 0.044(7) -0.004(6) 0.006(6) 0.000(6) 
C9 0.05(1) 0.018(6) 0.029(6) 0.001(6) 0.018(6) 0.000(5)        
C10 0.06(1) 0.020(6) 0.042(8) -0.001(6) 0.022(8) 0.000(6)        

_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
Se1 C3 1.91(1) . ?
Se1 C1 1.92(1) . ?
Se2 C4 1.90(1) . ?
Se2 C1 1.93(1) . ?
Se3 C5 1.91(1) . ?
Se3 C2 1.92(1) . ?
Se4 C2 1.91(1) . ?
Se4 C6 1.88(1) . ?
S1 C3 1.80(1) . ?
S1 C7 1.83(1) . ?
S2 C4 1.73(1) . ?
S2 C8 1.81(1) . ?
S3 C9 1.77(1) . ?
S3 C5 1.78(1) . ?
S4 C6 1.77(1) . ?
S4 C10 1.81(1) . ?
C1 C2 1.26(2) . ?
C3 C4 1.35(2) . ?
C5 C6 1.35(2) . ?
C7 C8 1.47(2) . ?
C7 H7A 0.99 . ?
C7 H7B 0.95 . ?
C8 H8A 0.98 . ?
C8 H8B 1.00 . ?
C9 C10 1.56(2) . ?
C9 H9A 0.98 . ?
C9 H9B 0.97 . ?
C10 H10A 0.98 . ?
C10 H10B 0.96 . ?
C11 C12 1.47(4) . ?
C11 C13 1.37(4) . ?
C11 C14 1.48(4) . ?
C12 C14 1.04(4) 5_655 ?
C12 N12 1.25(3) . ?
C14 N12 0.94(3) 5_655 ?
C13 C13 1.31(6) 2_655 ?
N13 N13 0.89(4) 2_655 ?

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
C3 Se1 C1 92.9(6) . . ?
C4 Se2 C1 95.6(5) . . ?
C5 Se3 C2 93.6(6) . . ?
C2 Se4 C6 94.6(6) . . ?
C3 S1 C7 100.9(6) . . ?
C4 S2 C8 101.5(6) . . ?
C9 S3 C5  98.0(6) . . ?
C6 S4 C10 104.4(7) . . ?
C2 C1 Se1 125(1) . . ?
C2 C1 Se2 122(1) . . ?
Se1 C1 Se2 112.8(7) . . ?
C1 C2 Se4 125(1) . . ?
C1 C2 Se3 120(1) . . ?
Se4 C2 Se3 113.3(7) . . ?
C4 C3 S1 125(1) . . ?
C4 C3 Se1 122(1) . . ?
S1 C3 Se1 112.0(7) . . ?
C3 C4 S2 130(1) . . ?
C3 C4 Se2 116(1) . . ?
S2 C4 Se2 112.9(7) . . ?
C6 C5 S3 127(1) . . ?
C6 C5 Se3 119(1) . . ?
S3 C5 Se3 113.0(8) . . ?
C5 C6 S4 127(1) . . ?
C5 C6 Se4 119(1) . . ?
S4 C6 Se4 113.7(7) . . ?
C8 C7 S1 114.0(9) . . ?
C8 C7 H7A 106.7 . . ?
S1 C7 H7A 108.4 . . ?
C8 C7 H7B 109.6 . . ?
S1 C7 H7B 110.2 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 S2 115(1) . . ?
C7 C8 H8A 109.4 . . ?
S2 C8 H8A 109.4 . . ?
C7 C8 H8B 109.1 . . ?
S2 C8 H8B 108.0 . . ?
H8A C8 H8B 104.5 . . ?
C10 C9 S3 112.0(9) . . ?
C10 C9 H9A 109.3 . . ?
S3 C9 H9A 108.7 . . ?
C10 C9 H9B 110.4 . . ?
S3 C9 H9B 110.0 . . ?
H9A C9 H9B 106.4 . . ?
C9 C10 S4 112(1) . . ?
C9 C10 H10A 109.0 . . ?
S4 C10 H10A 108.6 . . ?
C9 C10 H10B 109.7 . . ?
S4 C10 H10B 109.5 . . ?
H10A C10 H10B 107.6 . . ?
C13 C11 C12 120(2) . . ?
C13 C11 C14 118(2) . . ?
C12 C11 C14 120(2) . . ?
N12 C12 C11 170(2) . . ?
N13 C13 C11 178(3) . . ?
C11 C14 N12 175(3) . 5_655 ?