# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_kappa_ET2AgCN2_H2O_100
_database_code_depnum_ccdc_archive 'CCDC 1016290'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"bis(3,4;3',4'-bis(Ethylenedithio)-2,2',5,5'-tetrathiafulvalenium) dicyano-silver(i) monohydrate"
_chemical_name_common            
; 
bis(bis(Ethylenedithio)tetrathiafulvalene) dicyano-silver monohydrate
;
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C10 H8 S8), C2 Ag1 N2, H2 O1'
_chemical_formula_sum            'C22 H18 Ag N2 O S16'
_chemical_formula_weight         947.21

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'
O O 0.0106 0.0060 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)   '
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   15.9984(12)
_cell_length_b                   8.5499(6)
_cell_length_c                   12.4594(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.8460(10)
_cell_angle_gamma                90.00
_cell_volume                     1603.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.20

_exptl_crystal_description       'rectangular needle'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             950
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_T_max  0.8352
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
kappa polymorph
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17529
_diffrn_reflns_av_R_equivalents  0.0098
_diffrn_reflns_av_sigmaI/netI    0.0112
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6923
_reflns_number_gt                6888
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 '
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0127P)²+2.3708P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.031(15)
_refine_ls_number_reflns         6923
_refine_ls_number_parameters     379
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0479
_refine_ls_wR_factor_gt          0.0478
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.129
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.62196(4) 0.58683(8) 0.41332(5) 0.01445(12) Uani 1 1 d . . .
S2 S 0.54184(4) 0.33435(8) 0.24939(6) 0.01764(13) Uani 1 1 d . . .
S3 S 0.43621(4) 0.59100(8) 0.47808(5) 0.01359(12) Uani 1 1 d . . .
S4 S 0.37299(4) 0.32537(8) 0.32102(6) 0.01607(13) Uani 1 1 d . . .
S5 S 0.79790(5) 0.56515(11) 0.38496(11) 0.0471(3) Uani 1 1 d . . .
S6 S 0.69727(5) 0.27368(9) 0.18498(7) 0.02388(15) Uani 1 1 d . . .
S7 S 0.27071(4) 0.62056(8) 0.53210(6) 0.01883(13) Uani 1 1 d . . .
S8 S 0.19950(4) 0.29613(8) 0.35028(6) 0.01815(14) Uani 1 1 d . . .
C1 C 0.53066(17) 0.4654(3) 0.3516(2) 0.0136(5) Uani 1 1 d . . .
C2 C 0.45593(17) 0.4641(3) 0.3799(2) 0.0141(5) Uani 1 1 d . . .
C3 C 0.68909(18) 0.4982(3) 0.3448(3) 0.0177(5) Uani 1 1 d . . .
C4 C 0.65151(18) 0.3851(3) 0.2683(2) 0.0165(5) Uani 1 1 d . . .
C5 C 0.32836(17) 0.5226(3) 0.4558(2) 0.0134(5) Uani 1 1 d . . .
C6 C 0.29992(17) 0.3998(3) 0.3860(2) 0.0141(5) Uani 1 1 d . . .
C7 C 0.8507(2) 0.4062(4) 0.3385(3) 0.0277(7) Uani 1 1 d . . .
H7 H 0.9136 0.4354 0.3497 0.033 Uiso 1 1 calc R . .
H7A H 0.8517 0.3122 0.3867 0.033 Uiso 1 1 calc R . .
C8 C 0.8033(2) 0.3650(4) 0.2137(3) 0.0294(7) Uani 1 1 d . . .
H8 H 0.8422 0.2933 0.1881 0.035 Uiso 1 1 calc R . .
H8A H 0.7951 0.4628 0.1673 0.035 Uiso 1 1 calc R . .
C9 C 0.19846(18) 0.4616(3) 0.5440(2) 0.0173(5) Uani 1 1 d . . .
H9 H 0.2359 0.3740 0.5882 0.021 Uiso 1 1 calc R . .
H9A H 0.1602 0.4994 0.5876 0.021 Uiso 1 1 calc R . .
C10 C 0.13963(17) 0.4004(3) 0.4294(2) 0.0171(5) Uani 1 1 d . . .
H10 H 0.1072 0.4903 0.3821 0.020 Uiso 1 1 calc R . .
H10A H 0.0943 0.3284 0.4414 0.020 Uiso 1 1 calc R . .
S9 S 0.61999(4) 0.87188(8) 0.18853(6) 0.01465(12) Uani 1 1 d . . .
S10 S 0.55331(4) 0.61803(8) 0.02202(5) 0.01513(12) Uani 1 1 d . . .
S11 S 0.44757(4) 0.86052(8) 0.25678(6) 0.01535(13) Uani 1 1 d . . .
S12 S 0.36995(4) 0.61417(8) 0.08770(5) 0.01446(12) Uani 1 1 d . . .
S13 S 0.79040(4) 0.91072(8) 0.15097(6) 0.01791(13) Uani 1 1 d . . .
S14 S 0.71135(5) 0.60163(9) -0.04660(6) 0.02054(14) Uani 1 1 d . . .
S15 S 0.28755(4) 0.91987(8) 0.31360(6) 0.01699(13) Uani 1 1 d . . .
S16 S 0.18947(4) 0.64001(8) 0.09847(6) 0.01706(13) Uani 1 1 d . . .
C11 C 0.53485(16) 0.7404(3) 0.1233(2) 0.0138(5) Uani 1 1 d . . .
C12 C 0.45947(16) 0.7371(3) 0.1512(2) 0.0138(5) Uani 1 1 d . . .
C13 C 0.68957(17) 0.8104(3) 0.1148(2) 0.0141(5) Uani 1 1 d . . .
C14 C 0.65908(16) 0.6931(3) 0.0384(2) 0.0155(5) Uani 1 1 d . . .
C15 C 0.33591(16) 0.8137(3) 0.2303(2) 0.0139(5) Uani 1 1 d . . .
C16 C 0.29958(15) 0.7033(3) 0.1508(2) 0.0121(5) Uani 1 1 d . . .
C17 C 0.85403(18) 0.7789(3) 0.0954(3) 0.0199(6) Uani 1 1 d . . .
H17 H 0.9110 0.8310 0.0996 0.024 Uiso 1 1 calc R . .
H17A H 0.8692 0.6835 0.1447 0.024 Uiso 1 1 calc R . .
C18 C 0.80527(18) 0.7294(4) -0.0272(2) 0.0208(5) Uani 1 1 d . . .
H18 H 0.8484 0.6753 -0.0569 0.025 Uiso 1 1 calc R . .
H18A H 0.7841 0.8255 -0.0744 0.025 Uiso 1 1 calc R . .
C19 C 0.17095(18) 0.8743(3) 0.2453(2) 0.0195(6) Uani 1 1 d . . .
H19 H 0.1384 0.9044 0.2980 0.023 Uiso 1 1 calc R . .
H19A H 0.1470 0.9395 0.1749 0.023 Uiso 1 1 calc R . .
C20 C 0.15178(16) 0.7037(4) 0.2129(2) 0.0174(5) Uani 1 1 d . . .
H20 H 0.0862 0.6859 0.1895 0.021 Uiso 1 1 calc R . .
H20A H 0.1810 0.6376 0.2817 0.021 Uiso 1 1 calc R . .
Ag1 Ag -0.005622(13) 0.21720(3) 0.149162(17) 0.02010(5) Uani 1 1 d . . .
C21 C -0.00790(18) 0.4153(3) 0.0491(2) 0.0195(6) Uani 1 1 d . . .
C22 C -0.00944(17) 0.0978(3) 0.2940(2) 0.0193(5) Uani 1 1 d . . .
N1 N -0.00954(17) 0.5155(3) -0.0108(2) 0.0243(5) Uani 1 1 d . . .
N2 N -0.01059(18) 0.0418(3) 0.3771(2) 0.0297(6) Uani 1 1 d . . .
O1 O 0.0021(2) 0.6887(4) 0.3994(3) 0.0569(8) Uani 1 1 d . . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp3 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
S1 C1 1.744(3) . ?
S1 C3 1.754(3) . ?
S2 C4 1.744(3) . ?
S2 C1 1.750(3) . ?
S3 C2 1.742(3) . ?
S3 C5 1.752(3) . ?
S4 C2 1.745(3) . ?
S4 C6 1.752(3) . ?
S5 C3 1.737(3) . ?
S5 C7 1.796(3) . ?
S6 C4 1.742(3) . ?
S6 C8 1.790(3) . ?
S7 C5 1.747(3) . ?
S7 C9 1.822(3) . ?
S8 C6 1.755(3) . ?
S8 C10 1.823(3) . ?
C1 C2 1.357(4) . ?
C3 C4 1.348(4) . ?
C5 C6 1.340(4) . ?
C7 C8 1.522(5) . ?
C7 H7 1.0000 . ?
C7 H7A 1.0000 . ?
C8 H8 1.0000 . ?
C8 H8A 1.0000 . ?
C9 C10 1.512(4) . ?
C9 H9 1.0000 . ?
C9 H9A 1.0000 . ?
C10 H10 1.0000 . ?
C10 H10A 1.0000 . ?
S9 C11 1.740(3) . ?
S9 C13 1.747(3) . ?
S10 C11 1.740(3) . ?
S10 C14 1.755(3) . ?
S11 C12 1.747(3) . ?
S11 C15 1.749(3) . ?
S12 C12 1.736(3) . ?
S12 C16 1.751(2) . ?
S13 C13 1.746(3) . ?
S13 C17 1.806(3) . ?
S14 C14 1.742(3) . ?
S14 C18 1.806(3) . ?
S15 C15 1.745(3) . ?
S15 C19 1.811(3) . ?
S16 C16 1.744(2) . ?
S16 C20 1.810(3) . ?
C11 C12 1.364(3) . ?
C13 C14 1.355(4) . ?
C15 C16 1.349(4) . ?
C17 C18 1.521(4) . ?
C17 H17 1.0000 . ?
C17 H17A 1.0000 . ?
C18 H18 1.0000 . ?
C18 H18A 1.0000 . ?
C19 C20 1.517(4) . ?
C19 H19 1.0000 . ?
C19 H19A 1.0000 . ?
C20 H20 1.0000 . ?
C20 H20A 1.0000 . ?
Ag1 C22 2.092(3) . ?
Ag1 C21 2.097(3) . ?
Ag1 N1 2.508(3) 2_545 ?
C21 N1 1.130(4) . ?
C22 N2 1.147(4) . ?
N1 Ag1 2.508(3) 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
C1 S1 C3 95.03(13) . . ?
C4 S2 C1 95.12(13) . . ?
C2 S3 C5 94.83(13) . . ?
C2 S4 C6 95.17(12) . . ?
C3 S5 C7 101.12(14) . . ?
C4 S6 C8 101.77(15) . . ?
C5 S7 C9 98.82(13) . . ?
C6 S8 C10 102.70(13) . . ?
C2 C1 S1 124.8(2) . . ?
C2 C1 S2 120.1(2) . . ?
S1 C1 S2 115.14(14) . . ?
C1 C2 S3 124.3(2) . . ?
C1 C2 S4 120.5(2) . . ?
S3 C2 S4 115.18(14) . . ?
C4 C3 S5 127.1(2) . . ?
C4 C3 S1 117.0(2) . . ?
S5 C3 S1 115.90(17) . . ?
C3 C4 S6 129.6(2) . . ?
C3 C4 S2 117.4(2) . . ?
S6 C4 S2 112.99(16) . . ?
C6 C5 S7 127.1(2) . . ?
C6 C5 S3 117.60(19) . . ?
S7 C5 S3 115.29(15) . . ?
C5 C6 S4 116.8(2) . . ?
C5 C6 S8 129.8(2) . . ?
S4 C6 S8 113.35(15) . . ?
C8 C7 S5 112.3(2) . . ?
C8 C7 H7 109.2 . . ?
S5 C7 H7 109.2 . . ?
C8 C7 H7A 109.2 . . ?
S5 C7 H7A 109.2 . . ?
H7 C7 H7A 107.9 . . ?
C7 C8 S6 114.5(2) . . ?
C7 C8 H8 108.6 . . ?
S6 C8 H8 108.6 . . ?
C7 C8 H8A 108.6 . . ?
S6 C8 H8A 108.6 . . ?
H8 C8 H8A 107.6 . . ?
C10 C9 S7 112.97(19) . . ?
C10 C9 H9 109.0 . . ?
S7 C9 H9 109.0 . . ?
C10 C9 H9A 109.0 . . ?
S7 C9 H9A 109.0 . . ?
H9 C9 H9A 107.8 . . ?
C9 C10 S8 114.01(18) . . ?
C9 C10 H10 108.8 . . ?
S8 C10 H10 108.8 . . ?
C9 C10 H10A 108.8 . . ?
S8 C10 H10A 108.8 . . ?
H10 C10 H10A 107.6 . . ?
C11 S9 C13 95.61(12) . . ?
C11 S10 C14 95.17(12) . . ?
C12 S11 C15 94.90(12) . . ?
C12 S12 C16 95.09(12) . . ?
C13 S13 C17 100.73(13) . . ?
C14 S14 C18 101.34(13) . . ?
C15 S15 C19 101.70(13) . . ?
C16 S16 C20 100.17(12) . . ?
C12 C11 S9 121.0(2) . . ?
C12 C11 S10 123.7(2) . . ?
S9 C11 S10 115.36(14) . . ?
C11 C12 S12 124.1(2) . . ?
C11 C12 S11 120.7(2) . . ?
S12 C12 S11 115.15(14) . . ?
C14 C13 S13 128.8(2) . . ?
C14 C13 S9 116.76(19) . . ?
S13 C13 S9 114.48(15) . . ?
C13 C14 S14 128.8(2) . . ?
C13 C14 S10 117.1(2) . . ?
S14 C14 S10 114.08(15) . . ?
C16 C15 S15 129.31(19) . . ?
C16 C15 S11 117.15(19) . . ?
S15 C15 S11 113.54(15) . . ?
C15 C16 S16 128.34(19) . . ?
C15 C16 S12 116.86(18) . . ?
S16 C16 S12 114.76(15) . . ?
C18 C17 S13 113.3(2) . . ?
C18 C17 H17 108.9 . . ?
S13 C17 H17 108.9 . . ?
C18 C17 H17A 108.9 . . ?
S13 C17 H17A 108.9 . . ?
H17 C17 H17A 107.7 . . ?
C17 C18 S14 114.98(19) . . ?
C17 C18 H18 108.5 . . ?
S14 C18 H18 108.5 . . ?
C17 C18 H18A 108.5 . . ?
S14 C18 H18A 108.5 . . ?
H18 C18 H18A 107.5 . . ?
C20 C19 S15 114.53(19) . . ?
C20 C19 H19 108.6 . . ?
S15 C19 H19 108.6 . . ?
C20 C19 H19A 108.6 . . ?
S15 C19 H19A 108.6 . . ?
H19 C19 H19A 107.6 . . ?
C19 C20 S16 114.06(19) . . ?
C19 C20 H20 108.7 . . ?
S16 C20 H20 108.7 . . ?
C19 C20 H20A 108.7 . . ?
S16 C20 H20A 108.7 . . ?
H20 C20 H20A 107.6 . . ?
C22 Ag1 C21 155.17(11) . . ?
C22 Ag1 N1 107.21(10) . 2_545 ?
C21 Ag1 N1 97.62(10) . 2_545 ?
N1 C21 Ag1 175.4(3) . . ?
N2 C22 Ag1 175.5(3) . . ?
C21 N1 Ag1 171.4(3) . 2 ?

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
C3 S1 C1 C2 172.9(3) . . . . ?
C3 S1 C1 S2 -5.08(18) . . . . ?
C4 S2 C1 C2 -174.0(2) . . . . ?
C4 S2 C1 S1 4.17(17) . . . . ?
S1 C1 C2 S3 3.4(4) . . . . ?
S2 C1 C2 S3 -178.70(15) . . . . ?
S1 C1 C2 S4 -174.35(15) . . . . ?
S2 C1 C2 S4 3.6(3) . . . . ?
C5 S3 C2 C1 176.0(2) . . . . ?
C5 S3 C2 S4 -6.18(17) . . . . ?
C6 S4 C2 C1 -176.7(2) . . . . ?
C6 S4 C2 S3 5.38(17) . . . . ?
C7 S5 C3 C4 -18.8(3) . . . . ?
C7 S5 C3 S1 160.42(18) . . . . ?
C1 S1 C3 C4 4.4(3) . . . . ?
C1 S1 C3 S5 -174.88(18) . . . . ?
S5 C3 C4 S6 -1.0(4) . . . . ?
S1 C3 C4 S6 179.78(17) . . . . ?
S5 C3 C4 S2 176.93(18) . . . . ?
S1 C3 C4 S2 -2.3(3) . . . . ?
C8 S6 C4 C3 -7.0(3) . . . . ?
C8 S6 C4 S2 174.93(16) . . . . ?
C1 S2 C4 C3 -1.2(2) . . . . ?
C1 S2 C4 S6 177.14(16) . . . . ?
C9 S7 C5 C6 26.0(3) . . . . ?
C9 S7 C5 S3 -151.89(15) . . . . ?
C2 S3 C5 C6 5.0(2) . . . . ?
C2 S3 C5 S7 -176.99(16) . . . . ?
S7 C5 C6 S4 -179.84(16) . . . . ?
S3 C5 C6 S4 -2.0(3) . . . . ?
S7 C5 C6 S8 -1.3(4) . . . . ?
S3 C5 C6 S8 176.51(16) . . . . ?
C2 S4 C6 C5 -2.0(2) . . . . ?
C2 S4 C6 S8 179.19(15) . . . . ?
C10 S8 C6 C5 1.5(3) . . . . ?
C10 S8 C6 S4 -179.89(14) . . . . ?
C3 S5 C7 C8 53.0(3) . . . . ?
S5 C7 C8 S6 -70.6(3) . . . . ?
C4 S6 C8 C7 42.6(3) . . . . ?
C5 S7 C9 C10 -59.2(2) . . . . ?
S7 C9 C10 S8 68.9(2) . . . . ?
C6 S8 C10 C9 -35.4(2) . . . . ?
C13 S9 C11 C12 179.8(2) . . . . ?
C13 S9 C11 S10 -0.53(17) . . . . ?
C14 S10 C11 C12 -179.6(2) . . . . ?
C14 S10 C11 S9 0.72(17) . . . . ?
S9 C11 C12 S12 178.05(15) . . . . ?
S10 C11 C12 S12 -1.6(4) . . . . ?
S9 C11 C12 S11 -2.2(3) . . . . ?
S10 C11 C12 S11 178.21(15) . . . . ?
C16 S12 C12 C11 -170.9(2) . . . . ?
C16 S12 C12 S11 9.31(17) . . . . ?
C15 S11 C12 C11 171.9(2) . . . . ?
C15 S11 C12 S12 -8.25(17) . . . . ?
C17 S13 C13 C14 -17.1(3) . . . . ?
C17 S13 C13 S9 162.79(16) . . . . ?
C11 S9 C13 C14 0.0(2) . . . . ?
C11 S9 C13 S13 -179.83(15) . . . . ?
S13 C13 C14 S14 1.3(4) . . . . ?
S9 C13 C14 S14 -178.56(16) . . . . ?
S13 C13 C14 S10 -179.69(16) . . . . ?
S9 C13 C14 S10 0.5(3) . . . . ?
C18 S14 C14 C13 -11.0(3) . . . . ?
C18 S14 C14 S10 169.99(15) . . . . ?
C11 S10 C14 C13 -0.7(2) . . . . ?
C11 S10 C14 S14 178.45(15) . . . . ?
C19 S15 C15 C16 -11.5(3) . . . . ?
C19 S15 C15 S11 168.64(15) . . . . ?
C12 S11 C15 C16 3.4(2) . . . . ?
C12 S11 C15 S15 -176.72(15) . . . . ?
S15 C15 C16 S16 4.8(4) . . . . ?
S11 C15 C16 S16 -175.38(16) . . . . ?
S15 C15 C16 S12 -177.29(16) . . . . ?
S11 C15 C16 S12 2.6(3) . . . . ?
C20 S16 C16 C15 -20.6(3) . . . . ?
C20 S16 C16 S12 161.46(15) . . . . ?
C12 S12 C16 C15 -7.1(2) . . . . ?
C12 S12 C16 S16 171.10(16) . . . . ?
C13 S13 C17 C18 49.7(2) . . . . ?
S13 C17 C18 S14 -69.6(3) . . . . ?
C14 S14 C18 C17 44.8(3) . . . . ?
C15 S15 C19 C20 42.9(2) . . . . ?
S15 C19 C20 S16 -68.8(2) . . . . ?
C16 S16 C20 C19 51.7(2) . . . . ?
C22 Ag1 C21 N1 -170(3) . . . . ?
N1 Ag1 C21 N1 9(3) 2_545 . . . ?
C21 Ag1 C22 N2 -15(3) . . . . ?
N1 Ag1 C22 N2 166(3) 2_545 . . . ?
Ag1 C21 N1 Ag1 -53(4) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.175
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.067

_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_kappa_ET2AgCN2_H2O_150
_database_code_depnum_ccdc_archive 'CCDC 1016291'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"bis(3,4;3',4'-bis(Ethylenedithio)-2,2',5,5'-tetrathiafulvalenium) dicyano-silver(i) monohydrate"
_chemical_name_common            
; 
bis(bis(Ethylenedithio)tetrathiafulvalene) dicyano-silver monohydrate
;
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C10 H8 S8), C2 Ag1 N2, H2 O1'
_chemical_formula_sum            'C22 H18 Ag N2 O S16'
_chemical_formula_weight         947.21

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'
O O 0.0106 0.0060 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)   '
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   16.0164(11)
_cell_length_b                   8.5758(6)
_cell_length_c                   12.4828(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.7470(10)
_cell_angle_gamma                90.00
_cell_volume                     1613.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9850
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.21

_exptl_crystal_description       'rectangular needle'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             950
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_T_max  0.8362
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
kappa polymorph
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17730
_diffrn_reflns_av_R_equivalents  0.0099
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6969
_reflns_number_gt                6929
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 '
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0170P)²+1.4014P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.036(14)
_refine_ls_number_reflns         6969
_refine_ls_number_parameters     379
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0459
_refine_ls_wR_factor_gt          0.0457
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.62152(4) 0.58556(7) 0.41336(5) 0.01899(11) Uani 1 1 d . . .
S2 S 0.54182(4) 0.33491(8) 0.24916(5) 0.02306(12) Uani 1 1 d . . .
S3 S 0.43605(4) 0.58969(7) 0.47769(5) 0.01830(11) Uani 1 1 d . . .
S4 S 0.37270(4) 0.32584(7) 0.32039(5) 0.02138(12) Uani 1 1 d . . .
S5 S 0.79778(5) 0.56238(10) 0.38780(11) 0.0590(3) Uani 1 1 d . . .
S6 S 0.69777(5) 0.27414(8) 0.18620(6) 0.03103(15) Uani 1 1 d . . .
S7 S 0.27104(4) 0.61837(8) 0.53243(6) 0.02584(13) Uani 1 1 d . . .
S8 S 0.19965(4) 0.29643(7) 0.35006(6) 0.02445(13) Uani 1 1 d . . .
C1 C 0.53058(15) 0.4646(3) 0.35145(19) 0.0177(4) Uani 1 1 d . . .
C2 C 0.45564(15) 0.4633(3) 0.37966(19) 0.0180(4) Uani 1 1 d . . .
C3 C 0.68907(15) 0.4968(3) 0.3459(2) 0.0221(5) Uani 1 1 d . . .
C4 C 0.65159(15) 0.3844(3) 0.2691(2) 0.0203(5) Uani 1 1 d . . .
C5 C 0.32855(15) 0.5213(3) 0.45593(19) 0.0178(4) Uani 1 1 d . . .
C6 C 0.29980(14) 0.3991(3) 0.38568(19) 0.0179(4) Uani 1 1 d . . .
C7 C 0.85061(18) 0.4068(3) 0.3391(3) 0.0358(6) Uani 1 1 d . . .
H7 H 0.9131 0.4375 0.3495 0.043 Uiso 1 1 calc R . .
H7A H 0.8527 0.3122 0.3867 0.043 Uiso 1 1 calc R . .
C8 C 0.80305(19) 0.3663(4) 0.2146(3) 0.0381(7) Uani 1 1 d . . .
H8 H 0.8420 0.2957 0.1885 0.046 Uiso 1 1 calc R . .
H8A H 0.7944 0.4642 0.1686 0.046 Uiso 1 1 calc R . .
C9 C 0.19851(16) 0.4607(3) 0.5434(2) 0.0233(5) Uani 1 1 d . . .
H9 H 0.2356 0.3730 0.5874 0.028 Uiso 1 1 calc R . .
H9A H 0.1602 0.4985 0.5868 0.028 Uiso 1 1 calc R . .
C10 C 0.13994(15) 0.4003(3) 0.4289(2) 0.0219(5) Uani 1 1 d . . .
H10 H 0.1078 0.4903 0.3819 0.026 Uiso 1 1 calc R . .
H10A H 0.0945 0.3288 0.4406 0.026 Uiso 1 1 calc R . .
S9 S 0.62002(4) 0.87147(7) 0.18861(5) 0.01959(11) Uani 1 1 d . . .
S10 S 0.55355(4) 0.61875(7) 0.02248(5) 0.02017(11) Uani 1 1 d . . .
S11 S 0.44741(4) 0.86049(7) 0.25629(5) 0.02056(11) Uani 1 1 d . . .
S12 S 0.37017(4) 0.61538(7) 0.08741(5) 0.01904(11) Uani 1 1 d . . .
S13 S 0.79021(4) 0.90998(8) 0.15118(5) 0.02413(12) Uani 1 1 d . . .
S14 S 0.71151(4) 0.60248(8) -0.04600(6) 0.02771(13) Uani 1 1 d . . .
S15 S 0.28743(4) 0.91948(7) 0.31281(5) 0.02330(12) Uani 1 1 d . . .
S16 S 0.19001(4) 0.64040(7) 0.09860(5) 0.02284(12) Uani 1 1 d . . .
C11 C 0.53505(14) 0.7407(3) 0.12348(18) 0.0177(4) Uani 1 1 d . . .
C12 C 0.45947(14) 0.7377(3) 0.15103(18) 0.0177(4) Uani 1 1 d . . .
C13 C 0.68945(15) 0.8103(3) 0.1150(2) 0.0185(4) Uani 1 1 d . . .
C14 C 0.65901(14) 0.6932(3) 0.03882(19) 0.0198(5) Uani 1 1 d . . .
C15 C 0.33593(14) 0.8140(3) 0.2300(2) 0.0177(4) Uani 1 1 d . . .
C16 C 0.29978(13) 0.7039(3) 0.15039(18) 0.0164(4) Uani 1 1 d . . .
C17 C 0.85369(16) 0.7789(3) 0.0954(2) 0.0265(5) Uani 1 1 d . . .
H17 H 0.9106 0.8309 0.0995 0.032 Uiso 1 1 calc R . .
H17A H 0.8688 0.6836 0.1443 0.032 Uiso 1 1 calc R . .
C18 C 0.80504(16) 0.7303(4) -0.0268(2) 0.0272(5) Uani 1 1 d . . .
H18 H 0.8481 0.6768 -0.0569 0.033 Uiso 1 1 calc R . .
H18A H 0.7837 0.8263 -0.0735 0.033 Uiso 1 1 calc R . .
C19 C 0.17116(16) 0.8741(3) 0.2446(2) 0.0262(5) Uani 1 1 d . . .
H19 H 0.1385 0.9042 0.2970 0.031 Uiso 1 1 calc R . .
H19A H 0.1474 0.9391 0.1743 0.031 Uiso 1 1 calc R . .
C20 C 0.15216(14) 0.7043(3) 0.21225(19) 0.0237(5) Uani 1 1 d . . .
H20 H 0.0867 0.6865 0.1888 0.028 Uiso 1 1 calc R . .
H20A H 0.1812 0.6385 0.2809 0.028 Uiso 1 1 calc R . .
Ag1 Ag -0.005887(12) 0.21762(2) 0.148885(16) 0.02767(5) Uani 1 1 d . . .
C21 C -0.00799(16) 0.4150(3) 0.0491(2) 0.0246(5) Uani 1 1 d . . .
C22 C -0.00948(16) 0.0980(3) 0.2929(2) 0.0260(5) Uani 1 1 d . . .
N1 N -0.00943(16) 0.5149(3) -0.0101(2) 0.0320(5) Uani 1 1 d . . .
N2 N -0.01059(17) 0.0419(3) 0.3759(2) 0.0401(6) Uani 1 1 d . . .
O1 O 0.0030(2) 0.6896(4) 0.4007(3) 0.0720(8) Uani 1 1 d . . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp3 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
S1 C1 1.742(2) . ?
S1 C3 1.754(2) . ?
S2 C4 1.743(2) . ?
S2 C1 1.748(2) . ?
S3 C2 1.741(2) . ?
S3 C5 1.751(2) . ?
S4 C2 1.743(2) . ?
S4 C6 1.751(2) . ?
S5 C3 1.734(2) . ?
S5 C7 1.793(3) . ?
S6 C4 1.740(2) . ?
S6 C8 1.786(3) . ?
S7 C5 1.746(2) . ?
S7 C9 1.818(3) . ?
S8 C6 1.750(2) . ?
S8 C10 1.820(2) . ?
C1 C2 1.360(3) . ?
C3 C4 1.349(3) . ?
C5 C6 1.344(3) . ?
C7 C8 1.522(4) . ?
C7 H7 1.0000 . ?
C7 H7A 1.0000 . ?
C8 H8 1.0000 . ?
C8 H8A 1.0000 . ?
C9 C10 1.513(3) . ?
C9 H9 1.0000 . ?
C9 H9A 1.0000 . ?
C10 H10 1.0000 . ?
C10 H10A 1.0000 . ?
S9 C11 1.739(2) . ?
S9 C13 1.745(2) . ?
S10 C11 1.739(2) . ?
S10 C14 1.752(2) . ?
S11 C12 1.745(2) . ?
S11 C15 1.749(2) . ?
S12 C12 1.735(2) . ?
S12 C16 1.751(2) . ?
S13 C13 1.746(2) . ?
S13 C17 1.806(3) . ?
S14 C14 1.742(2) . ?
S14 C18 1.805(3) . ?
S15 C15 1.742(2) . ?
S15 C19 1.809(3) . ?
S16 C16 1.743(2) . ?
S16 C20 1.806(2) . ?
C11 C12 1.366(3) . ?
C13 C14 1.355(3) . ?
C15 C16 1.351(3) . ?
C17 C18 1.518(4) . ?
C17 H17 1.0000 . ?
C17 H17A 1.0000 . ?
C18 H18 1.0000 . ?
C18 H18A 1.0000 . ?
C19 C20 1.515(4) . ?
C19 H19 1.0000 . ?
C19 H19A 1.0000 . ?
C20 H20 1.0000 . ?
C20 H20A 1.0000 . ?
Ag1 C22 2.088(3) . ?
Ag1 C21 2.095(3) . ?
Ag1 N1 2.524(3) 2_545 ?
C21 N1 1.126(4) . ?
C22 N2 1.148(4) . ?
N1 Ag1 2.524(3) 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
C1 S1 C3 95.03(11) . . ?
C4 S2 C1 95.10(11) . . ?
C2 S3 C5 94.80(11) . . ?
C2 S4 C6 95.29(11) . . ?
C3 S5 C7 101.38(13) . . ?
C4 S6 C8 101.77(14) . . ?
C5 S7 C9 98.94(11) . . ?
C6 S8 C10 102.73(11) . . ?
C2 C1 S1 124.67(18) . . ?
C2 C1 S2 120.09(18) . . ?
S1 C1 S2 115.22(12) . . ?
C1 C2 S3 124.13(18) . . ?
C1 C2 S4 120.56(18) . . ?
S3 C2 S4 115.28(12) . . ?
C4 C3 S5 127.33(18) . . ?
C4 C3 S1 116.93(18) . . ?
S5 C3 S1 115.72(15) . . ?
C3 C4 S6 129.38(18) . . ?
C3 C4 S2 117.41(17) . . ?
S6 C4 S2 113.20(14) . . ?
C6 C5 S7 126.94(18) . . ?
C6 C5 S3 117.69(17) . . ?
S7 C5 S3 115.35(13) . . ?
C5 C6 S8 129.83(18) . . ?
C5 C6 S4 116.62(17) . . ?
S8 C6 S4 113.53(13) . . ?
C8 C7 S5 112.7(2) . . ?
C8 C7 H7 109.1 . . ?
S5 C7 H7 109.1 . . ?
C8 C7 H7A 109.1 . . ?
S5 C7 H7A 109.1 . . ?
H7 C7 H7A 107.8 . . ?
C7 C8 S6 114.65(19) . . ?
C7 C8 H8 108.6 . . ?
S6 C8 H8 108.6 . . ?
C7 C8 H8A 108.6 . . ?
S6 C8 H8A 108.6 . . ?
H8 C8 H8A 107.6 . . ?
C10 C9 S7 113.05(17) . . ?
C10 C9 H9 109.0 . . ?
S7 C9 H9 109.0 . . ?
C10 C9 H9A 109.0 . . ?
S7 C9 H9A 109.0 . . ?
H9 C9 H9A 107.8 . . ?
C9 C10 S8 114.05(16) . . ?
C9 C10 H10 108.7 . . ?
S8 C10 H10 108.7 . . ?
C9 C10 H10A 108.7 . . ?
S8 C10 H10A 108.7 . . ?
H10 C10 H10A 107.6 . . ?
C11 S9 C13 95.57(11) . . ?
C11 S10 C14 95.16(11) . . ?
C12 S11 C15 94.97(11) . . ?
C12 S12 C16 95.09(11) . . ?
C13 S13 C17 100.79(11) . . ?
C14 S14 C18 101.39(12) . . ?
C15 S15 C19 101.74(11) . . ?
C16 S16 C20 100.26(11) . . ?
C12 C11 S10 123.63(17) . . ?
C12 C11 S9 120.98(17) . . ?
S10 C11 S9 115.39(12) . . ?
C11 C12 S12 124.06(18) . . ?
C11 C12 S11 120.74(17) . . ?
S12 C12 S11 115.19(12) . . ?
C14 C13 S9 116.74(17) . . ?
C14 C13 S13 128.78(18) . . ?
S9 C13 S13 114.48(13) . . ?
C13 C14 S14 128.63(18) . . ?
C13 C14 S10 117.12(17) . . ?
S14 C14 S10 114.25(13) . . ?
C16 C15 S15 129.29(17) . . ?
C16 C15 S11 117.03(17) . . ?
S15 C15 S11 113.68(13) . . ?
C15 C16 S16 128.26(17) . . ?
C15 C16 S12 116.89(16) . . ?
S16 C16 S12 114.83(13) . . ?
C18 C17 S13 113.20(18) . . ?
C18 C17 H17 108.9 . . ?
S13 C17 H17 108.9 . . ?
C18 C17 H17A 108.9 . . ?
S13 C17 H17A 108.9 . . ?
H17 C17 H17A 107.8 . . ?
C17 C18 S14 114.92(17) . . ?
C17 C18 H18 108.5 . . ?
S14 C18 H18 108.5 . . ?
C17 C18 H18A 108.5 . . ?
S14 C18 H18A 108.5 . . ?
H18 C18 H18A 107.5 . . ?
C20 C19 S15 114.48(17) . . ?
C20 C19 H19 108.6 . . ?
S15 C19 H19 108.6 . . ?
C20 C19 H19A 108.6 . . ?
S15 C19 H19A 108.6 . . ?
H19 C19 H19A 107.6 . . ?
C19 C20 S16 114.23(18) . . ?
C19 C20 H20 108.7 . . ?
S16 C20 H20 108.7 . . ?
C19 C20 H20A 108.7 . . ?
S16 C20 H20A 108.7 . . ?
H20 C20 H20A 107.6 . . ?
C22 Ag1 C21 155.44(10) . . ?
C22 Ag1 N1 106.85(9) . 2_545 ?
C21 Ag1 N1 97.71(9) . 2_545 ?
N1 C21 Ag1 175.6(2) . . ?
N2 C22 Ag1 175.3(2) . . ?
C21 N1 Ag1 171.4(2) . 2 ?

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
C3 S1 C1 C2 172.6(2) . . . . ?
C3 S1 C1 S2 -5.61(16) . . . . ?
C4 S2 C1 C2 -173.6(2) . . . . ?
C4 S2 C1 S1 4.70(15) . . . . ?
S1 C1 C2 S3 3.4(3) . . . . ?
S2 C1 C2 S3 -178.49(13) . . . . ?
S1 C1 C2 S4 -174.59(13) . . . . ?
S2 C1 C2 S4 3.5(3) . . . . ?
C5 S3 C2 C1 176.2(2) . . . . ?
C5 S3 C2 S4 -5.70(15) . . . . ?
C6 S4 C2 C1 -176.9(2) . . . . ?
C6 S4 C2 S3 4.97(15) . . . . ?
C7 S5 C3 C4 -17.1(3) . . . . ?
C7 S5 C3 S1 161.75(17) . . . . ?
C1 S1 C3 C4 4.7(2) . . . . ?
C1 S1 C3 S5 -174.26(16) . . . . ?
S5 C3 C4 S6 -1.7(4) . . . . ?
S1 C3 C4 S6 179.41(15) . . . . ?
S5 C3 C4 S2 176.59(16) . . . . ?
S1 C3 C4 S2 -2.3(3) . . . . ?
C8 S6 C4 C3 -7.6(3) . . . . ?
C8 S6 C4 S2 174.05(15) . . . . ?
C1 S2 C4 C3 -1.5(2) . . . . ?
C1 S2 C4 S6 177.12(14) . . . . ?
C9 S7 C5 C6 25.8(2) . . . . ?
C9 S7 C5 S3 -152.38(14) . . . . ?
C2 S3 C5 C6 4.5(2) . . . . ?
C2 S3 C5 S7 -177.10(14) . . . . ?
S7 C5 C6 S8 -1.4(4) . . . . ?
S3 C5 C6 S8 176.76(15) . . . . ?
S7 C5 C6 S4 -179.99(14) . . . . ?
S3 C5 C6 S4 -1.9(3) . . . . ?
C10 S8 C6 C5 1.8(3) . . . . ?
C10 S8 C6 S4 -179.53(13) . . . . ?
C2 S4 C6 C5 -1.9(2) . . . . ?
C2 S4 C6 S8 179.28(13) . . . . ?
C3 S5 C7 C8 51.5(2) . . . . ?
S5 C7 C8 S6 -70.0(3) . . . . ?
C4 S6 C8 C7 43.1(2) . . . . ?
C5 S7 C9 C10 -58.99(19) . . . . ?
S7 C9 C10 S8 68.9(2) . . . . ?
C6 S8 C10 C9 -35.5(2) . . . . ?
C14 S10 C11 C12 -179.8(2) . . . . ?
C14 S10 C11 S9 0.69(15) . . . . ?
C13 S9 C11 C12 -180.0(2) . . . . ?
C13 S9 C11 S10 -0.47(15) . . . . ?
S10 C11 C12 S12 -1.5(3) . . . . ?
S9 C11 C12 S12 177.99(13) . . . . ?
S10 C11 C12 S11 178.23(13) . . . . ?
S9 C11 C12 S11 -2.3(3) . . . . ?
C16 S12 C12 C11 -171.1(2) . . . . ?
C16 S12 C12 S11 9.19(15) . . . . ?
C15 S11 C12 C11 172.1(2) . . . . ?
C15 S11 C12 S12 -8.13(15) . . . . ?
C11 S9 C13 C14 0.0(2) . . . . ?
C11 S9 C13 S13 -179.80(14) . . . . ?
C17 S13 C13 C14 -16.8(3) . . . . ?
C17 S13 C13 S9 162.91(14) . . . . ?
S9 C13 C14 S14 -178.60(14) . . . . ?
S13 C13 C14 S14 1.1(4) . . . . ?
S9 C13 C14 S10 0.5(3) . . . . ?
S13 C13 C14 S10 -179.74(14) . . . . ?
C18 S14 C14 C13 -11.1(3) . . . . ?
C18 S14 C14 S10 169.77(14) . . . . ?
C11 S10 C14 C13 -0.7(2) . . . . ?
C11 S10 C14 S14 178.53(13) . . . . ?
C19 S15 C15 C16 -11.5(3) . . . . ?
C19 S15 C15 S11 168.60(14) . . . . ?
C12 S11 C15 C16 3.3(2) . . . . ?
C12 S11 C15 S15 -176.72(13) . . . . ?
S15 C15 C16 S16 4.3(4) . . . . ?
S11 C15 C16 S16 -175.71(14) . . . . ?
S15 C15 C16 S12 -177.36(14) . . . . ?
S11 C15 C16 S12 2.6(3) . . . . ?
C20 S16 C16 C15 -20.0(3) . . . . ?
C20 S16 C16 S12 161.64(14) . . . . ?
C12 S12 C16 C15 -7.1(2) . . . . ?
C12 S12 C16 S16 171.45(14) . . . . ?
C13 S13 C17 C18 49.7(2) . . . . ?
S13 C17 C18 S14 -69.9(2) . . . . ?
C14 S14 C18 C17 45.1(2) . . . . ?
C15 S15 C19 C20 42.9(2) . . . . ?
S15 C19 C20 S16 -68.8(2) . . . . ?
C16 S16 C20 C19 51.4(2) . . . . ?
C22 Ag1 C21 N1 -171(3) . . . . ?
N1 Ag1 C21 N1 8(3) 2_545 . . . ?
C21 Ag1 C22 N2 -13(3) . . . . ?
N1 Ag1 C22 N2 167(3) 2_545 . . . ?
Ag1 C21 N1 Ag1 -51(4) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.766
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.057

_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_kappa_ET2AgCN2_H2O_200
_database_code_depnum_ccdc_archive 'CCDC 1016292'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"bis(3,4;3',4'-bis(Ethylenedithio)-2,2',5,5'-tetrathiafulvalenium) dicyano-silver(i) monohydrate"
_chemical_name_common            
; 
bis(bis(Ethylenedithio)tetrathiafulvalene) dicyano-silver monohydrate
;
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C10 H8 S8), C2 Ag1 N2, H2 O1'
_chemical_formula_sum            'C22 H18 Ag N2 O S16'
_chemical_formula_weight         947.21

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'
O O 0.0106 0.0060 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)   '
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   16.0283(11)
_cell_length_b                   8.5985(6)
_cell_length_c                   12.5042(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.6200(10)
_cell_angle_gamma                90.00
_cell_volume                     1623.26(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9848
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.26

_exptl_crystal_description       'rectangular needle'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             950
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_T_max  0.8371
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
kappa polymorph
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17764
_diffrn_reflns_av_R_equivalents  0.0104
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7009
_reflns_number_gt                6897
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 '
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0197P)²+0.6113P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(13)
_refine_ls_number_reflns         7009
_refine_ls_number_parameters     379
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_ref         0.0447
_refine_ls_wR_factor_gt          0.0445
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.104
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.62103(3) 0.58406(6) 0.41339(4) 0.02411(10) Uani 1 1 d . . .
S2 S 0.54177(3) 0.33518(7) 0.24899(5) 0.02908(12) Uani 1 1 d . . .
S3 S 0.43583(3) 0.58826(6) 0.47736(4) 0.02353(10) Uani 1 1 d . . .
S4 S 0.37240(3) 0.32617(6) 0.31987(5) 0.02723(11) Uani 1 1 d . . .
S5 S 0.79752(4) 0.55972(9) 0.38993(10) 0.0702(3) Uani 1 1 d . . .
S6 S 0.69809(4) 0.27452(7) 0.18710(6) 0.03894(14) Uani 1 1 d . . .
S7 S 0.27137(4) 0.61612(7) 0.53287(5) 0.03377(13) Uani 1 1 d . . .
S8 S 0.19983(4) 0.29660(7) 0.35011(5) 0.03144(12) Uani 1 1 d . . .
C1 C 0.53042(13) 0.4636(2) 0.35131(17) 0.0218(4) Uani 1 1 d . . .
C2 C 0.45544(13) 0.4624(2) 0.37935(17) 0.0224(4) Uani 1 1 d . . .
C3 C 0.68881(14) 0.4954(3) 0.3466(2) 0.0270(4) Uani 1 1 d . . .
C4 C 0.65160(13) 0.3838(2) 0.26972(18) 0.0248(4) Uani 1 1 d . . .
C5 C 0.32877(13) 0.5199(2) 0.45629(17) 0.0225(4) Uani 1 1 d . . .
C6 C 0.29985(13) 0.3985(3) 0.38565(17) 0.0228(4) Uani 1 1 d . . .
C7 C 0.85021(17) 0.4072(3) 0.3391(3) 0.0459(6) Uani 1 1 d . . .
H7 H 0.9123 0.4393 0.3487 0.055 Uiso 1 1 calc R . .
H7A H 0.8533 0.3122 0.3864 0.055 Uiso 1 1 calc R . .
C8 C 0.80278(17) 0.3668(4) 0.2154(3) 0.0483(7) Uani 1 1 d . . .
H8 H 0.8418 0.2967 0.1892 0.058 Uiso 1 1 calc R . .
H8A H 0.7940 0.4645 0.1696 0.058 Uiso 1 1 calc R . .
C9 C 0.19850(15) 0.4600(3) 0.54300(19) 0.0295(5) Uani 1 1 d . . .
H9 H 0.2351 0.3722 0.5869 0.035 Uiso 1 1 calc R . .
H9A H 0.1601 0.4980 0.5862 0.035 Uiso 1 1 calc R . .
C10 C 0.14019(14) 0.4001(3) 0.42870(19) 0.0282(4) Uani 1 1 d . . .
H10 H 0.1083 0.4900 0.3820 0.034 Uiso 1 1 calc R . .
H10A H 0.0946 0.3289 0.4403 0.034 Uiso 1 1 calc R . .
S9 S 0.61996(3) 0.87111(6) 0.18864(5) 0.02522(11) Uani 1 1 d . . .
S10 S 0.55374(3) 0.61942(7) 0.02294(4) 0.02573(11) Uani 1 1 d . . .
S11 S 0.44719(3) 0.86050(7) 0.25587(5) 0.02627(11) Uani 1 1 d . . .
S12 S 0.37036(3) 0.61660(6) 0.08730(4) 0.02411(10) Uani 1 1 d . . .
S13 S 0.78995(4) 0.90922(7) 0.15130(5) 0.03105(12) Uani 1 1 d . . .
S14 S 0.71160(4) 0.60329(7) -0.04547(5) 0.03550(13) Uani 1 1 d . . .
S15 S 0.28728(4) 0.91922(7) 0.31209(5) 0.03038(12) Uani 1 1 d . . .
S16 S 0.19056(3) 0.64087(7) 0.09883(5) 0.02944(12) Uani 1 1 d . . .
C11 C 0.53509(12) 0.7411(2) 0.12360(16) 0.0219(4) Uani 1 1 d . . .
C12 C 0.45952(12) 0.7381(3) 0.15097(16) 0.0224(4) Uani 1 1 d . . .
C13 C 0.68936(13) 0.8101(3) 0.11513(17) 0.0232(4) Uani 1 1 d . . .
C14 C 0.65895(13) 0.6936(3) 0.03912(17) 0.0251(4) Uani 1 1 d . . .
C15 C 0.33600(13) 0.8143(2) 0.22984(17) 0.0223(4) Uani 1 1 d . . .
C16 C 0.29997(12) 0.7046(3) 0.15025(16) 0.0207(4) Uani 1 1 d . . .
C17 C 0.85315(15) 0.7794(3) 0.0949(2) 0.0334(5) Uani 1 1 d . . .
H17 H 0.9099 0.8315 0.0988 0.040 Uiso 1 1 calc R . .
H17A H 0.8684 0.6842 0.1435 0.040 Uiso 1 1 calc R . .
C18 C 0.80472(15) 0.7309(3) -0.0267(2) 0.0347(5) Uani 1 1 d . . .
H18 H 0.8477 0.6778 -0.0568 0.042 Uiso 1 1 calc R . .
H18A H 0.7833 0.8267 -0.0732 0.042 Uiso 1 1 calc R . .
C19 C 0.17136(15) 0.8741(3) 0.2439(2) 0.0340(5) Uani 1 1 d . . .
H19 H 0.1385 0.9042 0.2961 0.041 Uiso 1 1 calc R . .
H19A H 0.1478 0.9389 0.1737 0.041 Uiso 1 1 calc R . .
C20 C 0.15241(13) 0.7050(3) 0.21173(18) 0.0311(4) Uani 1 1 d . . .
H20 H 0.0870 0.6875 0.1881 0.037 Uiso 1 1 calc R . .
H20A H 0.1811 0.6395 0.2803 0.037 Uiso 1 1 calc R . .
Ag1 Ag -0.006033(11) 0.21819(2) 0.148685(15) 0.03583(5) Uani 1 1 d . . .
C21 C -0.00821(15) 0.4151(3) 0.0492(2) 0.0304(5) Uani 1 1 d . . .
C22 C -0.00940(15) 0.0981(3) 0.2919(2) 0.0333(5) Uani 1 1 d . . .
N1 N -0.00958(15) 0.5145(3) -0.0093(2) 0.0406(5) Uani 1 1 d . . .
N2 N -0.01054(16) 0.0418(3) 0.3744(2) 0.0516(6) Uani 1 1 d . . .
O1 O 0.0036(2) 0.6903(4) 0.4020(3) 0.0887(9) Uani 1 1 d . . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp3 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
S1 C1 1.740(2) . ?
S1 C3 1.752(2) . ?
S2 C4 1.742(2) . ?
S2 C1 1.745(2) . ?
S3 C2 1.741(2) . ?
S3 C5 1.748(2) . ?
S4 C2 1.741(2) . ?
S4 C6 1.749(2) . ?
S5 C3 1.732(2) . ?
S5 C7 1.788(3) . ?
S6 C4 1.739(2) . ?
S6 C8 1.781(3) . ?
S7 C5 1.743(2) . ?
S7 C9 1.811(2) . ?
S8 C6 1.748(2) . ?
S8 C10 1.817(2) . ?
C1 C2 1.360(3) . ?
C3 C4 1.347(3) . ?
C5 C6 1.346(3) . ?
C7 C8 1.517(4) . ?
C7 H7 1.0000 . ?
C7 H7A 1.0000 . ?
C8 H8 1.0000 . ?
C8 H8A 1.0000 . ?
C9 C10 1.512(3) . ?
C9 H9 1.0000 . ?
C9 H9A 1.0000 . ?
C10 H10 1.0000 . ?
C10 H10A 1.0000 . ?
S9 C11 1.737(2) . ?
S9 C13 1.745(2) . ?
S10 C11 1.738(2) . ?
S10 C14 1.750(2) . ?
S11 C12 1.744(2) . ?
S11 C15 1.747(2) . ?
S12 C12 1.733(2) . ?
S12 C16 1.750(2) . ?
S13 C13 1.744(2) . ?
S13 C17 1.803(2) . ?
S14 C14 1.742(2) . ?
S14 C18 1.803(2) . ?
S15 C15 1.738(2) . ?
S15 C19 1.807(2) . ?
S16 C16 1.7412(19) . ?
S16 C20 1.803(2) . ?
C11 C12 1.365(3) . ?
C13 C14 1.354(3) . ?
C15 C16 1.352(3) . ?
C17 C18 1.514(3) . ?
C17 H17 1.0000 . ?
C17 H17A 1.0000 . ?
C18 H18 1.0000 . ?
C18 H18A 1.0000 . ?
C19 C20 1.512(4) . ?
C19 H19 1.0000 . ?
C19 H19A 1.0000 . ?
C20 H20 1.0000 . ?
C20 H20A 1.0000 . ?
Ag1 C22 2.083(2) . ?
Ag1 C21 2.094(2) . ?
Ag1 N1 2.541(2) 2_545 ?
C21 N1 1.121(3) . ?
C22 N2 1.146(3) . ?
N1 Ag1 2.541(2) 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
C1 S1 C3 94.96(10) . . ?
C4 S2 C1 95.04(10) . . ?
C2 S3 C5 94.88(10) . . ?
C2 S4 C6 95.37(10) . . ?
C3 S5 C7 101.54(12) . . ?
C4 S6 C8 101.78(13) . . ?
C5 S7 C9 99.12(10) . . ?
C6 S8 C10 102.77(10) . . ?
C2 C1 S1 124.53(16) . . ?
C2 C1 S2 120.18(16) . . ?
S1 C1 S2 115.27(11) . . ?
C1 C2 S3 124.10(16) . . ?
C1 C2 S4 120.65(16) . . ?
S3 C2 S4 115.23(11) . . ?
C4 C3 S5 127.46(17) . . ?
C4 C3 S1 116.96(16) . . ?
S5 C3 S1 115.57(13) . . ?
C3 C4 S6 129.31(16) . . ?
C3 C4 S2 117.40(16) . . ?
S6 C4 S2 113.28(12) . . ?
C6 C5 S7 126.86(16) . . ?
C6 C5 S3 117.65(15) . . ?
S7 C5 S3 115.48(12) . . ?
C5 C6 S8 129.80(16) . . ?
C5 C6 S4 116.60(15) . . ?
S8 C6 S4 113.59(12) . . ?
C8 C7 S5 113.3(2) . . ?
C8 C7 H7 108.9 . . ?
S5 C7 H7 108.9 . . ?
C8 C7 H7A 108.9 . . ?
S5 C7 H7A 108.9 . . ?
H7 C7 H7A 107.7 . . ?
C7 C8 S6 114.92(18) . . ?
C7 C8 H8 108.5 . . ?
S6 C8 H8 108.5 . . ?
C7 C8 H8A 108.5 . . ?
S6 C8 H8A 108.5 . . ?
H8 C8 H8A 107.5 . . ?
C10 C9 S7 113.26(16) . . ?
C10 C9 H9 108.9 . . ?
S7 C9 H9 108.9 . . ?
C10 C9 H9A 108.9 . . ?
S7 C9 H9A 108.9 . . ?
H9 C9 H9A 107.7 . . ?
C9 C10 S8 114.07(15) . . ?
C9 C10 H10 108.7 . . ?
S8 C10 H10 108.7 . . ?
C9 C10 H10A 108.7 . . ?
S8 C10 H10A 108.7 . . ?
H10 C10 H10A 107.6 . . ?
C11 S9 C13 95.59(10) . . ?
C11 S10 C14 95.17(10) . . ?
C12 S11 C15 95.11(10) . . ?
C12 S12 C16 95.13(10) . . ?
C13 S13 C17 100.83(11) . . ?
C14 S14 C18 101.42(11) . . ?
C15 S15 C19 101.80(10) . . ?
C16 S16 C20 100.31(10) . . ?
C12 C11 S9 121.07(16) . . ?
C12 C11 S10 123.56(16) . . ?
S9 C11 S10 115.37(11) . . ?
C11 C12 S12 124.09(16) . . ?
C11 C12 S11 120.75(16) . . ?
S12 C12 S11 115.15(11) . . ?
C14 C13 S13 128.84(16) . . ?
C14 C13 S9 116.71(15) . . ?
S13 C13 S9 114.45(12) . . ?
C13 C14 S14 128.51(16) . . ?
C13 C14 S10 117.16(15) . . ?
S14 C14 S10 114.32(12) . . ?
C16 C15 S15 129.20(15) . . ?
C16 C15 S11 116.91(15) . . ?
S15 C15 S11 113.89(12) . . ?
C15 C16 S16 128.28(15) . . ?
C15 C16 S12 116.90(14) . . ?
S16 C16 S12 114.80(12) . . ?
C18 C17 S13 113.39(16) . . ?
C18 C17 H17 108.9 . . ?
S13 C17 H17 108.9 . . ?
C18 C17 H17A 108.9 . . ?
S13 C17 H17A 108.9 . . ?
H17 C17 H17A 107.7 . . ?
C17 C18 S14 114.90(16) . . ?
C17 C18 H18 108.5 . . ?
S14 C18 H18 108.5 . . ?
C17 C18 H18A 108.5 . . ?
S14 C18 H18A 108.5 . . ?
H18 C18 H18A 107.5 . . ?
C20 C19 S15 114.51(16) . . ?
C20 C19 H19 108.6 . . ?
S15 C19 H19 108.6 . . ?
C20 C19 H19A 108.6 . . ?
S15 C19 H19A 108.6 . . ?
H19 C19 H19A 107.6 . . ?
C19 C20 S16 114.32(16) . . ?
C19 C20 H20 108.7 . . ?
S16 C20 H20 108.7 . . ?
C19 C20 H20A 108.7 . . ?
S16 C20 H20A 108.7 . . ?
H20 C20 H20A 107.6 . . ?
C22 Ag1 C21 155.67(9) . . ?
C22 Ag1 N1 106.55(9) . 2_545 ?
C21 Ag1 N1 97.78(8) . 2_545 ?
N1 C21 Ag1 175.8(2) . . ?
N2 C22 Ag1 175.3(2) . . ?
C21 N1 Ag1 171.3(2) . 2 ?

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
C3 S1 C1 C2 172.4(2) . . . . ?
C3 S1 C1 S2 -6.06(14) . . . . ?
C4 S2 C1 C2 -173.42(18) . . . . ?
C4 S2 C1 S1 5.13(14) . . . . ?
S1 C1 C2 S3 3.3(3) . . . . ?
S2 C1 C2 S3 -178.32(12) . . . . ?
S1 C1 C2 S4 -174.81(12) . . . . ?
S2 C1 C2 S4 3.6(3) . . . . ?
C5 S3 C2 C1 176.59(19) . . . . ?
C5 S3 C2 S4 -5.23(14) . . . . ?
C6 S4 C2 C1 -177.17(18) . . . . ?
C6 S4 C2 S3 4.59(14) . . . . ?
C7 S5 C3 C4 -15.7(3) . . . . ?
C7 S5 C3 S1 162.94(15) . . . . ?
C1 S1 C3 C4 5.0(2) . . . . ?
C1 S1 C3 S5 -173.77(14) . . . . ?
S5 C3 C4 S6 -2.3(3) . . . . ?
S1 C3 C4 S6 179.11(14) . . . . ?
S5 C3 C4 S2 176.32(15) . . . . ?
S1 C3 C4 S2 -2.3(3) . . . . ?
C8 S6 C4 C3 -7.9(3) . . . . ?
C8 S6 C4 S2 173.50(14) . . . . ?
C1 S2 C4 C3 -1.7(2) . . . . ?
C1 S2 C4 S6 177.11(13) . . . . ?
C9 S7 C5 C6 25.6(2) . . . . ?
C9 S7 C5 S3 -152.94(13) . . . . ?
C2 S3 C5 C6 4.14(19) . . . . ?
C2 S3 C5 S7 -177.14(13) . . . . ?
S7 C5 C6 S8 -1.5(3) . . . . ?
S3 C5 C6 S8 177.02(13) . . . . ?
S7 C5 C6 S4 179.79(13) . . . . ?
S3 C5 C6 S4 -1.6(2) . . . . ?
C10 S8 C6 C5 2.1(2) . . . . ?
C10 S8 C6 S4 -179.16(12) . . . . ?
C2 S4 C6 C5 -1.78(18) . . . . ?
C2 S4 C6 S8 179.34(12) . . . . ?
C3 S5 C7 C8 50.0(2) . . . . ?
S5 C7 C8 S6 -69.3(3) . . . . ?
C4 S6 C8 C7 43.2(2) . . . . ?
C5 S7 C9 C10 -58.72(18) . . . . ?
S7 C9 C10 S8 68.7(2) . . . . ?
C6 S8 C10 C9 -35.6(2) . . . . ?
C13 S9 C11 C12 -179.97(18) . . . . ?
C13 S9 C11 S10 -0.32(14) . . . . ?
C14 S10 C11 C12 -179.84(19) . . . . ?
C14 S10 C11 S9 0.51(14) . . . . ?
S9 C11 C12 S12 177.95(12) . . . . ?
S10 C11 C12 S12 -1.7(3) . . . . ?
S9 C11 C12 S11 -2.2(3) . . . . ?
S10 C11 C12 S11 178.19(12) . . . . ?
C16 S12 C12 C11 -171.13(19) . . . . ?
C16 S12 C12 S11 9.00(14) . . . . ?
C15 S11 C12 C11 172.17(18) . . . . ?
C15 S11 C12 S12 -7.96(14) . . . . ?
C17 S13 C13 C14 -16.5(2) . . . . ?
C17 S13 C13 S9 163.21(13) . . . . ?
C11 S9 C13 C14 -0.09(19) . . . . ?
C11 S9 C13 S13 -179.82(12) . . . . ?
S13 C13 C14 S14 1.1(3) . . . . ?
S9 C13 C14 S14 -178.57(13) . . . . ?
S13 C13 C14 S10 -179.85(13) . . . . ?
S9 C13 C14 S10 0.5(2) . . . . ?
C18 S14 C14 C13 -11.3(2) . . . . ?
C18 S14 C14 S10 169.63(13) . . . . ?
C11 S10 C14 C13 -0.59(19) . . . . ?
C11 S10 C14 S14 178.59(12) . . . . ?
C19 S15 C15 C16 -11.4(2) . . . . ?
C19 S15 C15 S11 168.50(13) . . . . ?
C12 S11 C15 C16 3.23(18) . . . . ?
C12 S11 C15 S15 -176.67(12) . . . . ?
S15 C15 C16 S16 4.0(3) . . . . ?
S11 C15 C16 S16 -175.88(13) . . . . ?
S15 C15 C16 S12 -177.55(13) . . . . ?
S11 C15 C16 S12 2.6(2) . . . . ?
C20 S16 C16 C15 -19.6(2) . . . . ?
C20 S16 C16 S12 161.91(13) . . . . ?
C12 S12 C16 C15 -6.94(18) . . . . ?
C12 S12 C16 S16 171.71(12) . . . . ?
C13 S13 C17 C18 49.4(2) . . . . ?
S13 C17 C18 S14 -69.7(2) . . . . ?
C14 S14 C18 C17 45.3(2) . . . . ?
C15 S15 C19 C20 43.0(2) . . . . ?
S15 C19 C20 S16 -68.7(2) . . . . ?
C16 S16 C20 C19 51.18(19) . . . . ?
C22 Ag1 C21 N1 -172(3) . . . . ?
N1 Ag1 C21 N1 7(3) 2_545 . . . ?
C21 Ag1 C22 N2 -12(3) . . . . ?
N1 Ag1 C22 N2 168(3) 2_545 . . . ?
Ag1 C21 N1 Ag1 -49(4) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.051

_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_kappa_ET2AgCN2_H2O_250
_database_code_depnum_ccdc_archive 'CCDC 1016293'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"bis(3,4;3',4'-bis(Ethylenedithio)-2,2',5,5'-tetrathiafulvalenium) dicyano-silver(i) monohydrate"
_chemical_name_common            
; 
bis(bis(Ethylenedithio)tetrathiafulvalene) dicyano-silver monohydrate
;
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C10 H8 S8), C2 Ag1 N2, H2 O1'
_chemical_formula_sum            'C22 H18 Ag N2 O S16'
_chemical_formula_weight         947.21

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'
O O 0.0106 0.0060 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)   '
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   16.0442(10)
_cell_length_b                   8.6241(6)
_cell_length_c                   12.5341(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.4520(10)
_cell_angle_gamma                90.00
_cell_volume                     1635.31(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.15

_exptl_crystal_description       'rectangular needle'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             950
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6730
_exptl_absorpt_correction_T_max  0.8381
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
kappa polymorph
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18029
_diffrn_reflns_av_R_equivalents  0.0098
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         26.99
_reflns_number_total             7067
_reflns_number_gt                6892
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 '
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0218P)²+0.4868P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.027(13)
_refine_ls_number_reflns         7067
_refine_ls_number_parameters     379
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0175
_refine_ls_wR_factor_ref         0.0457
_refine_ls_wR_factor_gt          0.0453
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.62059(3) 0.58228(6) 0.41327(4) 0.03003(11) Uani 1 1 d . . .
S2 S 0.54169(3) 0.33519(7) 0.24886(5) 0.03574(12) Uani 1 1 d . . .
S3 S 0.43569(3) 0.58660(6) 0.47713(4) 0.02956(11) Uani 1 1 d . . .
S4 S 0.37215(3) 0.32643(6) 0.31951(5) 0.03374(11) Uani 1 1 d . . .
S5 S 0.79705(4) 0.55713(10) 0.39097(10) 0.0809(3) Uani 1 1 d . . .
S6 S 0.69818(5) 0.27476(8) 0.18756(6) 0.04759(15) Uani 1 1 d . . .
S7 S 0.27188(4) 0.61342(7) 0.53375(6) 0.04343(14) Uani 1 1 d . . .
S8 S 0.20011(4) 0.29660(7) 0.35050(5) 0.03943(13) Uani 1 1 d . . .
C1 C 0.53019(13) 0.4625(2) 0.35126(16) 0.0268(4) Uani 1 1 d . . .
C2 C 0.45521(12) 0.4614(2) 0.37924(16) 0.0277(4) Uani 1 1 d . . .
C3 C 0.68840(13) 0.4936(3) 0.34694(19) 0.0327(4) Uani 1 1 d . . .
C4 C 0.65137(13) 0.3831(2) 0.26981(18) 0.0300(4) Uani 1 1 d . . .
C5 C 0.32895(13) 0.5181(2) 0.45684(17) 0.0283(4) Uani 1 1 d . . .
C6 C 0.29988(13) 0.3975(3) 0.38589(17) 0.0283(4) Uani 1 1 d . . .
C7 C 0.84961(17) 0.4076(3) 0.3379(3) 0.0582(7) Uani 1 1 d . . .
H7 H 0.9111 0.4414 0.3465 0.070 Uiso 1 1 calc R . .
H7A H 0.8540 0.3125 0.3850 0.070 Uiso 1 1 calc R . .
C8 C 0.80269(18) 0.3667(4) 0.2160(3) 0.0598(8) Uani 1 1 d . . .
H8 H 0.8418 0.2966 0.1900 0.072 Uiso 1 1 calc R . .
H8A H 0.7940 0.4638 0.1699 0.072 Uiso 1 1 calc R . .
C9 C 0.19848(15) 0.4592(3) 0.54290(19) 0.0368(5) Uani 1 1 d . . .
H9 H 0.2345 0.3713 0.5867 0.044 Uiso 1 1 calc R . .
H9A H 0.1599 0.4976 0.5856 0.044 Uiso 1 1 calc R . .
C10 C 0.14065(14) 0.4001(3) 0.42886(19) 0.0354(5) Uani 1 1 d . . .
H10 H 0.1092 0.4901 0.3824 0.042 Uiso 1 1 calc R . .
H10A H 0.0948 0.3295 0.4401 0.042 Uiso 1 1 calc R . .
S9 S 0.61984(3) 0.87070(6) 0.18855(5) 0.03162(11) Uani 1 1 d . . .
S10 S 0.55388(3) 0.62014(7) 0.02343(4) 0.03203(11) Uani 1 1 d . . .
S11 S 0.44699(3) 0.86049(7) 0.25558(5) 0.03272(11) Uani 1 1 d . . .
S12 S 0.37058(3) 0.61773(6) 0.08745(4) 0.03003(10) Uani 1 1 d . . .
S13 S 0.78958(4) 0.90855(7) 0.15111(5) 0.03879(13) Uani 1 1 d . . .
S14 S 0.71163(4) 0.60411(8) -0.04506(5) 0.04432(14) Uani 1 1 d . . .
S15 S 0.28708(4) 0.91914(7) 0.31139(5) 0.03869(12) Uani 1 1 d . . .
S16 S 0.19108(3) 0.64147(7) 0.09931(5) 0.03717(12) Uani 1 1 d . . .
C11 C 0.53504(12) 0.7411(2) 0.12370(16) 0.0272(4) Uani 1 1 d . . .
C12 C 0.45957(12) 0.7388(3) 0.15103(15) 0.0274(4) Uani 1 1 d . . .
C13 C 0.68908(13) 0.8098(2) 0.11505(17) 0.0283(4) Uani 1 1 d . . .
C14 C 0.65884(13) 0.6939(3) 0.03944(17) 0.0310(4) Uani 1 1 d . . .
C15 C 0.33595(13) 0.8147(2) 0.22958(17) 0.0276(4) Uani 1 1 d . . .
C16 C 0.30026(11) 0.7055(3) 0.15047(15) 0.0260(4) Uani 1 1 d . . .
C17 C 0.85259(15) 0.7798(3) 0.0939(2) 0.0412(5) Uani 1 1 d . . .
H17 H 0.9090 0.8323 0.0974 0.049 Uiso 1 1 calc R . .
H17A H 0.8681 0.6848 0.1422 0.049 Uiso 1 1 calc R . .
C18 C 0.80418(15) 0.7320(3) -0.0267(2) 0.0426(5) Uani 1 1 d . . .
H18 H 0.8471 0.6797 -0.0573 0.051 Uiso 1 1 calc R . .
H18A H 0.7825 0.8276 -0.0728 0.051 Uiso 1 1 calc R . .
C19 C 0.17165(15) 0.8743(3) 0.2434(2) 0.0445(6) Uani 1 1 d . . .
H19 H 0.1387 0.9043 0.2954 0.053 Uiso 1 1 calc R . .
H19A H 0.1484 0.9390 0.1736 0.053 Uiso 1 1 calc R . .
C20 C 0.15257(14) 0.7061(3) 0.21115(19) 0.0398(5) Uani 1 1 d . . .
H20 H 0.0873 0.6892 0.1873 0.048 Uiso 1 1 calc R . .
H20A H 0.1807 0.6407 0.2796 0.048 Uiso 1 1 calc R . .
Ag1 Ag -0.006019(11) 0.21903(3) 0.148592(16) 0.04512(5) Uani 1 1 d . . .
C21 C -0.00832(15) 0.4155(3) 0.0498(2) 0.0374(5) Uani 1 1 d . . .
C22 C -0.00907(15) 0.0977(3) 0.2907(2) 0.0415(5) Uani 1 1 d . . .
N1 N -0.00977(15) 0.5147(3) -0.0081(2) 0.0501(5) Uani 1 1 d . . .
N2 N -0.01037(17) 0.0412(4) 0.3725(2) 0.0642(7) Uani 1 1 d . . .
O1 O 0.0041(2) 0.6907(4) 0.4038(3) 0.1063(10) Uani 1 1 d . . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp3 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
S1 C1 1.739(2) . ?
S1 C3 1.750(2) . ?
S2 C4 1.740(2) . ?
S2 C1 1.745(2) . ?
S3 C2 1.740(2) . ?
S3 C5 1.748(2) . ?
S4 C2 1.740(2) . ?
S4 C6 1.748(2) . ?
S5 C3 1.733(2) . ?
S5 C7 1.786(3) . ?
S6 C4 1.737(2) . ?
S6 C8 1.780(3) . ?
S7 C5 1.741(2) . ?
S7 C9 1.805(2) . ?
S8 C6 1.744(2) . ?
S8 C10 1.815(2) . ?
C1 C2 1.361(3) . ?
C3 C4 1.346(3) . ?
C5 C6 1.347(3) . ?
C7 C8 1.503(4) . ?
C7 H7 1.0000 . ?
C7 H7A 1.0000 . ?
C8 H8 1.0000 . ?
C8 H8A 1.0000 . ?
C9 C10 1.510(3) . ?
C9 H9 1.0000 . ?
C9 H9A 1.0000 . ?
C10 H10 1.0000 . ?
C10 H10A 1.0000 . ?
S9 C11 1.7390(19) . ?
S9 C13 1.744(2) . ?
S10 C11 1.736(2) . ?
S10 C14 1.748(2) . ?
S11 C12 1.742(2) . ?
S11 C15 1.746(2) . ?
S12 C12 1.734(2) . ?
S12 C16 1.7499(19) . ?
S13 C13 1.745(2) . ?
S13 C17 1.803(2) . ?
S14 C14 1.743(2) . ?
S14 C18 1.802(2) . ?
S15 C15 1.736(2) . ?
S15 C19 1.804(2) . ?
S16 C16 1.7425(18) . ?
S16 C20 1.798(2) . ?
C11 C12 1.364(3) . ?
C13 C14 1.351(3) . ?
C15 C16 1.349(3) . ?
C17 C18 1.509(4) . ?
C17 H17 1.0000 . ?
C17 H17A 1.0000 . ?
C18 H18 1.0000 . ?
C18 H18A 1.0000 . ?
C19 C20 1.509(4) . ?
C19 H19 1.0000 . ?
C19 H19A 1.0000 . ?
C20 H20 1.0000 . ?
C20 H20A 1.0000 . ?
Ag1 C22 2.080(3) . ?
Ag1 C21 2.092(2) . ?
Ag1 N1 2.563(3) 2_545 ?
C21 N1 1.117(3) . ?
C22 N2 1.142(3) . ?
N1 Ag1 2.563(3) 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
C1 S1 C3 94.93(10) . . ?
C4 S2 C1 95.09(10) . . ?
C2 S3 C5 94.89(9) . . ?
C2 S4 C6 95.47(9) . . ?
C3 S5 C7 101.69(12) . . ?
C4 S6 C8 101.89(13) . . ?
C5 S7 C9 99.31(10) . . ?
C6 S8 C10 102.73(10) . . ?
C2 C1 S1 124.51(16) . . ?
C2 C1 S2 120.27(16) . . ?
S1 C1 S2 115.21(11) . . ?
C1 C2 S3 124.03(16) . . ?
C1 C2 S4 120.69(16) . . ?
S3 C2 S4 115.26(11) . . ?
C4 C3 S5 127.52(16) . . ?
C4 C3 S1 117.06(15) . . ?
S5 C3 S1 115.41(13) . . ?
C3 C4 S6 129.23(16) . . ?
C3 C4 S2 117.30(15) . . ?
S6 C4 S2 113.45(12) . . ?
C6 C5 S7 126.86(16) . . ?
C6 C5 S3 117.65(15) . . ?
S7 C5 S3 115.47(11) . . ?
C5 C6 S8 129.77(15) . . ?
C5 C6 S4 116.50(15) . . ?
S8 C6 S4 113.72(12) . . ?
C8 C7 S5 114.2(2) . . ?
C8 C7 H7 108.7 . . ?
S5 C7 H7 108.7 . . ?
C8 C7 H7A 108.7 . . ?
S5 C7 H7A 108.7 . . ?
H7 C7 H7A 107.6 . . ?
C7 C8 S6 115.31(19) . . ?
C7 C8 H8 108.4 . . ?
S6 C8 H8 108.4 . . ?
C7 C8 H8A 108.4 . . ?
S6 C8 H8A 108.4 . . ?
H8 C8 H8A 107.5 . . ?
C10 C9 S7 113.39(16) . . ?
C10 C9 H9 108.9 . . ?
S7 C9 H9 108.9 . . ?
C10 C9 H9A 108.9 . . ?
S7 C9 H9A 108.9 . . ?
H9 C9 H9A 107.7 . . ?
C9 C10 S8 114.22(15) . . ?
C9 C10 H10 108.7 . . ?
S8 C10 H10 108.7 . . ?
C9 C10 H10A 108.7 . . ?
S8 C10 H10A 108.7 . . ?
H10 C10 H10A 107.6 . . ?
C11 S9 C13 95.53(9) . . ?
C11 S10 C14 95.25(10) . . ?
C12 S11 C15 95.15(9) . . ?
C12 S12 C16 95.06(9) . . ?
C13 S13 C17 100.87(10) . . ?
C14 S14 C18 101.36(11) . . ?
C15 S15 C19 101.78(11) . . ?
C16 S16 C20 100.33(10) . . ?
C12 C11 S10 123.80(15) . . ?
C12 C11 S9 120.93(16) . . ?
S10 C11 S9 115.27(10) . . ?
C11 C12 S12 123.89(16) . . ?
C11 C12 S11 120.99(15) . . ?
S12 C12 S11 115.12(10) . . ?
C14 C13 S9 116.77(15) . . ?
C14 C13 S13 128.88(16) . . ?
S9 C13 S13 114.35(12) . . ?
C13 C14 S14 128.42(16) . . ?
C13 C14 S10 117.18(15) . . ?
S14 C14 S10 114.39(12) . . ?
C16 C15 S15 129.19(15) . . ?
C16 C15 S11 116.88(15) . . ?
S15 C15 S11 113.93(12) . . ?
C15 C16 S16 128.33(15) . . ?
C15 C16 S12 117.00(14) . . ?
S16 C16 S12 114.66(12) . . ?
C18 C17 S13 113.39(16) . . ?
C18 C17 H17 108.9 . . ?
S13 C17 H17 108.9 . . ?
C18 C17 H17A 108.9 . . ?
S13 C17 H17A 108.9 . . ?
H17 C17 H17A 107.7 . . ?
C17 C18 S14 115.00(16) . . ?
C17 C18 H18 108.5 . . ?
S14 C18 H18 108.5 . . ?
C17 C18 H18A 108.5 . . ?
S14 C18 H18A 108.5 . . ?
H18 C18 H18A 107.5 . . ?
C20 C19 S15 114.67(17) . . ?
C20 C19 H19 108.6 . . ?
S15 C19 H19 108.6 . . ?
C20 C19 H19A 108.6 . . ?
S15 C19 H19A 108.6 . . ?
H19 C19 H19A 107.6 . . ?
C19 C20 S16 114.52(17) . . ?
C19 C20 H20 108.6 . . ?
S16 C20 H20 108.6 . . ?
C19 C20 H20A 108.6 . . ?
S16 C20 H20A 108.6 . . ?
H20 C20 H20A 107.6 . . ?
C22 Ag1 C21 156.00(9) . . ?
C22 Ag1 N1 106.16(9) . 2_545 ?
C21 Ag1 N1 97.84(9) . 2_545 ?
N1 C21 Ag1 175.9(2) . . ?
N2 C22 Ag1 175.0(2) . . ?
C21 N1 Ag1 170.9(2) . 2 ?

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
C3 S1 C1 C2 172.2(2) . . . . ?
C3 S1 C1 S2 -6.39(14) . . . . ?
C4 S2 C1 C2 -173.36(18) . . . . ?
C4 S2 C1 S1 5.34(14) . . . . ?
S1 C1 C2 S3 3.2(3) . . . . ?
S2 C1 C2 S3 -178.19(11) . . . . ?
S1 C1 C2 S4 -175.04(12) . . . . ?
S2 C1 C2 S4 3.5(3) . . . . ?
C5 S3 C2 C1 176.94(19) . . . . ?
C5 S3 C2 S4 -4.70(14) . . . . ?
C6 S4 C2 C1 -177.46(18) . . . . ?
C6 S4 C2 S3 4.12(13) . . . . ?
C7 S5 C3 C4 -14.6(3) . . . . ?
C7 S5 C3 S1 164.18(16) . . . . ?
C1 S1 C3 C4 5.4(2) . . . . ?
C1 S1 C3 S5 -173.52(14) . . . . ?
S5 C3 C4 S6 -2.2(3) . . . . ?
S1 C3 C4 S6 178.98(13) . . . . ?
S5 C3 C4 S2 176.17(15) . . . . ?
S1 C3 C4 S2 -2.6(3) . . . . ?
C8 S6 C4 C3 -8.2(3) . . . . ?
C8 S6 C4 S2 173.33(14) . . . . ?
C1 S2 C4 C3 -1.66(19) . . . . ?
C1 S2 C4 S6 177.00(12) . . . . ?
C9 S7 C5 C6 25.3(2) . . . . ?
C9 S7 C5 S3 -153.66(13) . . . . ?
C2 S3 C5 C6 3.73(19) . . . . ?
C2 S3 C5 S7 -177.23(13) . . . . ?
S7 C5 C6 S8 -1.5(3) . . . . ?
S3 C5 C6 S8 177.37(13) . . . . ?
S7 C5 C6 S4 179.59(13) . . . . ?
S3 C5 C6 S4 -1.5(2) . . . . ?
C10 S8 C6 C5 2.5(2) . . . . ?
C10 S8 C6 S4 -178.64(12) . . . . ?
C2 S4 C6 C5 -1.59(18) . . . . ?
C2 S4 C6 S8 179.36(12) . . . . ?
C3 S5 C7 C8 48.6(2) . . . . ?
S5 C7 C8 S6 -68.0(3) . . . . ?
C4 S6 C8 C7 42.8(3) . . . . ?
C5 S7 C9 C10 -58.21(18) . . . . ?
S7 C9 C10 S8 68.5(2) . . . . ?
C6 S8 C10 C9 -35.7(2) . . . . ?
C14 S10 C11 C12 179.96(19) . . . . ?
C14 S10 C11 S9 0.52(14) . . . . ?
C13 S9 C11 C12 -179.77(18) . . . . ?
C13 S9 C11 S10 -0.31(13) . . . . ?
S10 C11 C12 S12 -1.5(3) . . . . ?
S9 C11 C12 S12 177.92(12) . . . . ?
S10 C11 C12 S11 178.21(12) . . . . ?
S9 C11 C12 S11 -2.4(3) . . . . ?
C16 S12 C12 C11 -171.34(19) . . . . ?
C16 S12 C12 S11 8.95(13) . . . . ?
C15 S11 C12 C11 172.30(18) . . . . ?
C15 S11 C12 S12 -7.99(14) . . . . ?
C11 S9 C13 C14 -0.11(18) . . . . ?
C11 S9 C13 S13 -179.80(12) . . . . ?
C17 S13 C13 C14 -16.1(2) . . . . ?
C17 S13 C13 S9 163.56(13) . . . . ?
S9 C13 C14 S14 -178.62(13) . . . . ?
S13 C13 C14 S14 1.0(3) . . . . ?
S9 C13 C14 S10 0.5(2) . . . . ?
S13 C13 C14 S10 -179.86(13) . . . . ?
C18 S14 C14 C13 -11.5(2) . . . . ?
C18 S14 C14 S10 169.35(13) . . . . ?
C11 S10 C14 C13 -0.61(19) . . . . ?
C11 S10 C14 S14 178.63(12) . . . . ?
C19 S15 C15 C16 -11.5(2) . . . . ?
C19 S15 C15 S11 168.52(13) . . . . ?
C12 S11 C15 C16 3.36(18) . . . . ?
C12 S11 C15 S15 -176.61(12) . . . . ?
S15 C15 C16 S16 3.9(3) . . . . ?
S11 C15 C16 S16 -176.09(13) . . . . ?
S15 C15 C16 S12 -177.64(13) . . . . ?
S11 C15 C16 S12 2.4(2) . . . . ?
C20 S16 C16 C15 -19.3(2) . . . . ?
C20 S16 C16 S12 162.24(13) . . . . ?
C12 S12 C16 C15 -6.81(18) . . . . ?
C12 S12 C16 S16 171.87(12) . . . . ?
C13 S13 C17 C18 49.1(2) . . . . ?
S13 C17 C18 S14 -69.8(2) . . . . ?
C14 S14 C18 C17 45.6(2) . . . . ?
C15 S15 C19 C20 43.0(2) . . . . ?
S15 C19 C20 S16 -68.5(2) . . . . ?
C16 S16 C20 C19 50.7(2) . . . . ?
C22 Ag1 C21 N1 -172(3) . . . . ?
N1 Ag1 C21 N1 8(3) 2_545 . . . ?
C21 Ag1 C22 N2 -8(3) . . . . ?
N1 Ag1 C22 N2 172(3) 2_545 . . . ?
Ag1 C21 N1 Ag1 -48(4) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.047

_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_kappa_ET2AgCN2_H2O_300
_database_code_depnum_ccdc_archive 'CCDC 1016294'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"bis(3,4;3',4'-bis(Ethylenedithio)-2,2',5,5'-tetrathiafulvalenium) dicyano-silver(i) monohydrate"
_chemical_name_common            
; 
bis(bis(Ethylenedithio)tetrathiafulvalene) dicyano-silver monohydrate
;
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C10 H8 S8), C2 Ag1 N2, H2 O1'
_chemical_formula_sum            'C22 H18 Ag N2 O S16'
_chemical_formula_weight         947.21

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'
O O 0.0106 0.0060 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)   '
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   16.0579(12)
_cell_length_b                   8.6445(6)
_cell_length_c                   12.5766(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2540(10)
_cell_angle_gamma                90.00
_cell_volume                     1648.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.14

_exptl_crystal_description       'rectangular needle'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             950
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7208
_exptl_absorpt_correction_T_max  0.8392
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
kappa polymorph
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18253
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7128
_reflns_number_gt                6895
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 '
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0257P)²+0.6209P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.107(15)
_refine_ls_number_reflns         7128
_refine_ls_number_parameters     379
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0528
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.62020(4) 0.57974(7) 0.41267(5) 0.03654(12) Uani 1 1 d . . .
S2 S 0.54134(4) 0.33427(8) 0.24886(5) 0.04274(14) Uani 1 1 d . . .
S3 S 0.43583(4) 0.58461(7) 0.47719(5) 0.03627(12) Uani 1 1 d . . .
S4 S 0.37200(4) 0.32619(7) 0.31974(5) 0.04081(13) Uani 1 1 d . . .
S5 S 0.79596(5) 0.55551(11) 0.38860(12) 0.0883(4) Uani 1 1 d . . .
S6 S 0.69722(5) 0.27436(9) 0.18659(7) 0.05585(18) Uani 1 1 d . . .
S7 S 0.27290(5) 0.61048(9) 0.53528(7) 0.05486(18) Uani 1 1 d . . .
S8 S 0.20066(4) 0.29609(8) 0.35195(6) 0.04809(16) Uani 1 1 d . . .
C1 C 0.52992(14) 0.4609(3) 0.35110(18) 0.0330(4) Uani 1 1 d . . .
C2 C 0.45506(14) 0.4597(3) 0.37929(18) 0.0334(5) Uani 1 1 d . . .
C3 C 0.68771(15) 0.4917(3) 0.3458(2) 0.0383(5) Uani 1 1 d . . .
C4 C 0.65066(15) 0.3819(3) 0.2692(2) 0.0356(5) Uani 1 1 d . . .
C5 C 0.32946(15) 0.5158(3) 0.45796(19) 0.0349(5) Uani 1 1 d . . .
C6 C 0.30032(14) 0.3962(3) 0.38700(19) 0.0344(5) Uani 1 1 d . . .
C7 C 0.8482(2) 0.4079(4) 0.3343(3) 0.0703(9) Uani 1 1 d . . .
H7 H 0.9092 0.4431 0.3416 0.084 Uiso 1 1 calc R . .
H7A H 0.8539 0.3133 0.3820 0.084 Uiso 1 1 calc R . .
C8 C 0.8018(2) 0.3651(5) 0.2150(3) 0.0712(9) Uani 1 1 d . . .
H8 H 0.8408 0.2940 0.1899 0.085 Uiso 1 1 calc R . .
H8A H 0.7935 0.4610 0.1681 0.085 Uiso 1 1 calc R . .
C9 C 0.19842(18) 0.4584(3) 0.5430(2) 0.0450(6) Uani 1 1 d . . .
H9 H 0.2335 0.3702 0.5870 0.054 Uiso 1 1 calc R . .
H9A H 0.1595 0.4976 0.5849 0.054 Uiso 1 1 calc R . .
C10 C 0.14156(16) 0.4000(3) 0.4296(2) 0.0430(5) Uani 1 1 d . . .
H10 H 0.1108 0.4902 0.3833 0.052 Uiso 1 1 calc R . .
H10A H 0.0953 0.3303 0.4403 0.052 Uiso 1 1 calc R . .
S9 S 0.61952(4) 0.87013(7) 0.18833(5) 0.03851(13) Uani 1 1 d . . .
S10 S 0.55367(4) 0.62089(7) 0.02383(5) 0.03873(13) Uani 1 1 d . . .
S11 S 0.44687(4) 0.86021(7) 0.25571(5) 0.03982(13) Uani 1 1 d . . .
S12 S 0.37077(4) 0.61854(7) 0.08832(5) 0.03637(12) Uani 1 1 d . . .
S13 S 0.78874(4) 0.90804(8) 0.15001(6) 0.04691(15) Uani 1 1 d . . .
S14 S 0.71092(5) 0.60550(9) -0.04543(6) 0.05328(17) Uani 1 1 d . . .
S15 S 0.28699(4) 0.91936(8) 0.31090(6) 0.04839(15) Uani 1 1 d . . .
S16 S 0.19162(4) 0.64215(8) 0.10053(6) 0.04592(15) Uani 1 1 d . . .
C11 C 0.53481(13) 0.7410(3) 0.12378(17) 0.0330(4) Uani 1 1 d . . .
C12 C 0.45956(13) 0.7394(3) 0.15133(17) 0.0327(4) Uani 1 1 d . . .
C13 C 0.68842(14) 0.8097(3) 0.11455(19) 0.0342(5) Uani 1 1 d . . .
C14 C 0.65834(14) 0.6946(3) 0.03940(19) 0.0366(5) Uani 1 1 d . . .
C15 C 0.33598(14) 0.8152(3) 0.22982(19) 0.0333(4) Uani 1 1 d . . .
C16 C 0.30055(13) 0.7063(3) 0.15120(18) 0.0317(4) Uani 1 1 d . . .
C17 C 0.85155(17) 0.7804(3) 0.0922(3) 0.0500(6) Uani 1 1 d . . .
H17 H 0.9076 0.8333 0.0949 0.060 Uiso 1 1 calc R . .
H17A H 0.8676 0.6857 0.1403 0.060 Uiso 1 1 calc R . .
C18 C 0.80303(18) 0.7323(4) -0.0275(2) 0.0519(6) Uani 1 1 d . . .
H18 H 0.8457 0.6798 -0.0582 0.062 Uiso 1 1 calc R . .
H18A H 0.7815 0.8275 -0.0735 0.062 Uiso 1 1 calc R . .
C19 C 0.17226(18) 0.8737(4) 0.2442(3) 0.0577(7) Uani 1 1 d . . .
H19 H 0.1397 0.9025 0.2967 0.069 Uiso 1 1 calc R . .
H19A H 0.1487 0.9395 0.1753 0.069 Uiso 1 1 calc R . .
C20 C 0.15263(16) 0.7077(4) 0.2107(2) 0.0522(6) Uani 1 1 d . . .
H20 H 0.0873 0.6922 0.1860 0.063 Uiso 1 1 calc R . .
H20A H 0.1795 0.6414 0.2785 0.063 Uiso 1 1 calc R . .
Ag1 Ag -0.005739(13) 0.22049(3) 0.148421(19) 0.05538(6) Uani 1 1 d . . .
C21 C -0.00838(17) 0.4170(3) 0.0500(2) 0.0453(6) Uani 1 1 d . . .
C22 C -0.00876(18) 0.0978(3) 0.2895(3) 0.0503(6) Uani 1 1 d . . .
N1 N -0.01012(18) 0.5155(3) -0.0073(3) 0.0603(6) Uani 1 1 d . . .
N2 N -0.0100(2) 0.0413(4) 0.3704(3) 0.0773(9) Uani 1 1 d . . .
O1 O 0.0041(2) 0.6917(4) 0.4060(3) 0.1129(11) Uani 1 1 d . . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp3 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
S1 C1 1.737(2) . ?
S1 C3 1.750(2) . ?
S2 C4 1.738(2) . ?
S2 C1 1.743(2) . ?
S3 C2 1.740(2) . ?
S3 C5 1.748(2) . ?
S4 C2 1.736(2) . ?
S4 C6 1.746(2) . ?
S5 C3 1.732(2) . ?
S5 C7 1.782(3) . ?
S6 C4 1.736(2) . ?
S6 C8 1.780(3) . ?
S7 C5 1.739(2) . ?
S7 C9 1.801(3) . ?
S8 C6 1.743(2) . ?
S8 C10 1.809(3) . ?
C1 C2 1.361(3) . ?
C3 C4 1.344(3) . ?
C5 C6 1.345(3) . ?
C7 C8 1.486(5) . ?
C7 H7 1.0000 . ?
C7 H7A 1.0000 . ?
C8 H8 1.0000 . ?
C8 H8A 1.0000 . ?
C9 C10 1.505(4) . ?
C9 H9 1.0000 . ?
C9 H9A 1.0000 . ?
C10 H10 1.0000 . ?
C10 H10A 1.0000 . ?
S9 C11 1.740(2) . ?
S9 C13 1.742(2) . ?
S10 C11 1.732(2) . ?
S10 C14 1.747(2) . ?
S11 C12 1.741(2) . ?
S11 C15 1.745(2) . ?
S12 C12 1.734(2) . ?
S12 C16 1.749(2) . ?
S13 C13 1.744(2) . ?
S13 C17 1.802(3) . ?
S14 C14 1.743(2) . ?
S14 C18 1.794(3) . ?
S15 C15 1.732(2) . ?
S15 C19 1.798(3) . ?
S16 C16 1.743(2) . ?
S16 C20 1.790(3) . ?
C11 C12 1.363(3) . ?
C13 C14 1.348(3) . ?
C15 C16 1.348(3) . ?
C17 C18 1.508(4) . ?
C17 H17 1.0000 . ?
C17 H17A 1.0000 . ?
C18 H18 1.0000 . ?
C18 H18A 1.0000 . ?
C19 C20 1.500(5) . ?
C19 H19 1.0000 . ?
C19 H19A 1.0000 . ?
C20 H20 1.0000 . ?
C20 H20A 1.0000 . ?
Ag1 C22 2.082(3) . ?
Ag1 C21 2.094(3) . ?
Ag1 N1 2.579(3) 2_545 ?
C21 N1 1.111(4) . ?
C22 N2 1.135(4) . ?
N1 Ag1 2.579(3) 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
C1 S1 C3 94.97(11) . . ?
C4 S2 C1 95.15(11) . . ?
C2 S3 C5 94.82(11) . . ?
C2 S4 C6 95.52(11) . . ?
C3 S5 C7 101.77(14) . . ?
C4 S6 C8 102.01(15) . . ?
C5 S7 C9 99.52(12) . . ?
C6 S8 C10 102.61(12) . . ?
C2 C1 S1 124.57(18) . . ?
C2 C1 S2 120.26(18) . . ?
S1 C1 S2 115.15(12) . . ?
C1 C2 S4 120.79(18) . . ?
C1 C2 S3 123.89(18) . . ?
S4 C2 S3 115.31(12) . . ?
C4 C3 S5 127.56(18) . . ?
C4 C3 S1 116.99(17) . . ?
S5 C3 S1 115.44(15) . . ?
C3 C4 S6 129.14(18) . . ?
C3 C4 S2 117.36(17) . . ?
S6 C4 S2 113.49(14) . . ?
C6 C5 S7 126.97(18) . . ?
C6 C5 S3 117.62(17) . . ?
S7 C5 S3 115.41(13) . . ?
C5 C6 S8 129.70(18) . . ?
C5 C6 S4 116.56(17) . . ?
S8 C6 S4 113.73(13) . . ?
C8 C7 S5 115.0(3) . . ?
C8 C7 H7 108.5 . . ?
S5 C7 H7 108.5 . . ?
C8 C7 H7A 108.5 . . ?
S5 C7 H7A 108.5 . . ?
H7 C7 H7A 107.5 . . ?
C7 C8 S6 116.0(2) . . ?
C7 C8 H8 108.3 . . ?
S6 C8 H8 108.3 . . ?
C7 C8 H8A 108.3 . . ?
S6 C8 H8A 108.3 . . ?
H8 C8 H8A 107.4 . . ?
C10 C9 S7 113.55(19) . . ?
C10 C9 H9 108.9 . . ?
S7 C9 H9 108.9 . . ?
C10 C9 H9A 108.9 . . ?
S7 C9 H9A 108.9 . . ?
H9 C9 H9A 107.7 . . ?
C9 C10 S8 114.58(18) . . ?
C9 C10 H10 108.6 . . ?
S8 C10 H10 108.6 . . ?
C9 C10 H10A 108.6 . . ?
S8 C10 H10A 108.6 . . ?
H10 C10 H10A 107.6 . . ?
C11 S9 C13 95.47(11) . . ?
C11 S10 C14 95.28(11) . . ?
C12 S11 C15 95.24(11) . . ?
C12 S12 C16 95.02(10) . . ?
C13 S13 C17 101.03(12) . . ?
C14 S14 C18 101.47(12) . . ?
C15 S15 C19 101.86(13) . . ?
C16 S16 C20 100.45(12) . . ?
C12 C11 S10 124.08(17) . . ?
C12 C11 S9 120.68(18) . . ?
S10 C11 S9 115.23(12) . . ?
C11 C12 S12 123.66(18) . . ?
C11 C12 S11 121.31(17) . . ?
S12 C12 S11 115.02(12) . . ?
C14 C13 S9 116.83(17) . . ?
C14 C13 S13 128.78(18) . . ?
S9 C13 S13 114.39(13) . . ?
C13 C14 S14 128.44(18) . . ?
C13 C14 S10 117.19(17) . . ?
S14 C14 S10 114.36(13) . . ?
C16 C15 S15 129.15(17) . . ?
C16 C15 S11 116.78(17) . . ?
S15 C15 S11 114.07(13) . . ?
C15 C16 S16 128.34(17) . . ?
C15 C16 S12 117.08(15) . . ?
S16 C16 S12 114.56(13) . . ?
C18 C17 S13 113.47(19) . . ?
C18 C17 H17 108.9 . . ?
S13 C17 H17 108.9 . . ?
C18 C17 H17A 108.9 . . ?
S13 C17 H17A 108.9 . . ?
H17 C17 H17A 107.7 . . ?
C17 C18 S14 115.29(19) . . ?
C17 C18 H18 108.5 . . ?
S14 C18 H18 108.5 . . ?
C17 C18 H18A 108.5 . . ?
S14 C18 H18A 108.5 . . ?
H18 C18 H18A 107.5 . . ?
C20 C19 S15 115.4(2) . . ?
C20 C19 H19 108.4 . . ?
S15 C19 H19 108.4 . . ?
C20 C19 H19A 108.4 . . ?
S15 C19 H19A 108.4 . . ?
H19 C19 H19A 107.5 . . ?
C19 C20 S16 115.2(2) . . ?
C19 C20 H20 108.5 . . ?
S16 C20 H20 108.5 . . ?
C19 C20 H20A 108.5 . . ?
S16 C20 H20A 108.5 . . ?
H20 C20 H20A 107.5 . . ?
C22 Ag1 C21 156.28(11) . . ?
C22 Ag1 N1 105.78(10) . 2_545 ?
C21 Ag1 N1 97.94(10) . 2_545 ?
N1 C21 Ag1 175.8(3) . . ?
N2 C22 Ag1 174.9(3) . . ?
C21 N1 Ag1 170.7(3) . 2 ?

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
C3 S1 C1 C2 172.4(2) . . . . ?
C3 S1 C1 S2 -6.21(16) . . . . ?
C4 S2 C1 C2 -173.4(2) . . . . ?
C4 S2 C1 S1 5.24(15) . . . . ?
S1 C1 C2 S4 -175.21(13) . . . . ?
S2 C1 C2 S4 3.3(3) . . . . ?
S1 C1 C2 S3 3.3(3) . . . . ?
S2 C1 C2 S3 -178.15(13) . . . . ?
C6 S4 C2 C1 -177.7(2) . . . . ?
C6 S4 C2 S3 3.62(15) . . . . ?
C5 S3 C2 C1 177.2(2) . . . . ?
C5 S3 C2 S4 -4.15(15) . . . . ?
C7 S5 C3 C4 -14.3(3) . . . . ?
C7 S5 C3 S1 164.57(19) . . . . ?
C1 S1 C3 C4 5.2(2) . . . . ?
C1 S1 C3 S5 -173.86(16) . . . . ?
S5 C3 C4 S6 -2.1(4) . . . . ?
S1 C3 C4 S6 178.97(15) . . . . ?
S5 C3 C4 S2 176.49(16) . . . . ?
S1 C3 C4 S2 -2.4(3) . . . . ?
C8 S6 C4 C3 -7.7(3) . . . . ?
C8 S6 C4 S2 173.61(17) . . . . ?
C1 S2 C4 C3 -1.7(2) . . . . ?
C1 S2 C4 S6 177.12(14) . . . . ?
C9 S7 C5 C6 24.6(3) . . . . ?
C9 S7 C5 S3 -154.74(15) . . . . ?
C2 S3 C5 C6 3.3(2) . . . . ?
C2 S3 C5 S7 -177.30(15) . . . . ?
S7 C5 C6 S8 -1.6(4) . . . . ?
S3 C5 C6 S8 177.76(15) . . . . ?
S7 C5 C6 S4 179.33(15) . . . . ?
S3 C5 C6 S4 -1.4(3) . . . . ?
C10 S8 C6 C5 3.0(3) . . . . ?
C10 S8 C6 S4 -177.84(14) . . . . ?
C2 S4 C6 C5 -1.4(2) . . . . ?
C2 S4 C6 S8 179.37(14) . . . . ?
C3 S5 C7 C8 47.7(3) . . . . ?
S5 C7 C8 S6 -66.5(4) . . . . ?
C4 S6 C8 C7 41.6(3) . . . . ?
C5 S7 C9 C10 -57.3(2) . . . . ?
S7 C9 C10 S8 68.3(2) . . . . ?
C6 S8 C10 C9 -36.2(2) . . . . ?
C14 S10 C11 C12 179.7(2) . . . . ?
C14 S10 C11 S9 0.43(15) . . . . ?
C13 S9 C11 C12 -179.5(2) . . . . ?
C13 S9 C11 S10 -0.19(15) . . . . ?
S10 C11 C12 S12 -1.1(3) . . . . ?
S9 C11 C12 S12 178.09(13) . . . . ?
S10 C11 C12 S11 178.15(13) . . . . ?
S9 C11 C12 S11 -2.6(3) . . . . ?
C16 S12 C12 C11 -171.5(2) . . . . ?
C16 S12 C12 S11 9.22(15) . . . . ?
C15 S11 C12 C11 172.3(2) . . . . ?
C15 S11 C12 S12 -8.35(15) . . . . ?
C11 S9 C13 C14 -0.2(2) . . . . ?
C11 S9 C13 S13 -179.81(14) . . . . ?
C17 S13 C13 C14 -15.8(3) . . . . ?
C17 S13 C13 S9 163.66(15) . . . . ?
S9 C13 C14 S14 -178.68(15) . . . . ?
S13 C13 C14 S14 0.8(4) . . . . ?
S9 C13 C14 S10 0.6(3) . . . . ?
S13 C13 C14 S10 -179.91(15) . . . . ?
C18 S14 C14 C13 -11.3(3) . . . . ?
C18 S14 C14 S10 169.39(15) . . . . ?
C11 S10 C14 C13 -0.6(2) . . . . ?
C11 S10 C14 S14 178.76(14) . . . . ?
C19 S15 C15 C16 -11.0(3) . . . . ?
C19 S15 C15 S11 169.05(16) . . . . ?
C12 S11 C15 C16 3.7(2) . . . . ?
C12 S11 C15 S15 -176.35(14) . . . . ?
S15 C15 C16 S16 3.7(4) . . . . ?
S11 C15 C16 S16 -176.40(14) . . . . ?
S15 C15 C16 S12 -177.75(14) . . . . ?
S11 C15 C16 S12 2.2(3) . . . . ?
C20 S16 C16 C15 -18.7(3) . . . . ?
C20 S16 C16 S12 162.65(15) . . . . ?
C12 S12 C16 C15 -6.9(2) . . . . ?
C12 S12 C16 S16 171.92(14) . . . . ?
C13 S13 C17 C18 48.6(2) . . . . ?
S13 C17 C18 S14 -69.3(3) . . . . ?
C14 S14 C18 C17 45.3(2) . . . . ?
C15 S15 C19 C20 42.0(3) . . . . ?
S15 C19 C20 S16 -67.1(3) . . . . ?
C16 S16 C20 C19 49.6(2) . . . . ?
C22 Ag1 C21 N1 -171(3) . . . . ?
N1 Ag1 C21 N1 9(4) 2_545 . . . ?
C21 Ag1 C22 N2 -9(3) . . . . ?
N1 Ag1 C22 N2 171(3) 2_545 . . . ?
Ag1 C21 N1 Ag1 -50(4) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.045

_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_kappa_ET2Cu2CN3_100
_database_code_depnum_ccdc_archive 'CCDC 1016295'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
catena(bis(bis(Ethylenedithio)tetrathiafulvalene) tris(μ2-cyano)-di-copper)
;
_chemical_name_common            
;
bis(ethylenedithio)tetrathiafulvalene copper(I) cyanide
;
_chemical_melting_point          ?
_chemical_formula_moiety         '(C10 H8 S8 +1)n,n(C10 H8 S8),n(C3 Cu2 N3 -1)'
_chemical_formula_sum            'C23 H16 Cu2 N3 S16'
_chemical_formula_weight         974.43

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.075(2)
_cell_length_b                   8.5801(11)
_cell_length_c                   13.2856(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.7720(10)
_cell_angle_gamma                90.00
_cell_volume                     1663.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      28.17

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             978
_exptl_absorpt_coefficient_mu    2.309
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5263
_exptl_absorpt_correction_T_max  0.9553
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17415
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3608
_reflns_number_gt                3530
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 '
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'

_refine_special_details          
;
 C12 and N12 were refined using the EXYZ and EADP constraints.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+7.1671P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3608
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_restrained_S_all      1.310
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46212(5) 0.26275(10) 0.50896(7) 0.01455(17) Uani 1 1 d . . .
S2 S 0.36618(5) 0.02857(10) 0.33659(7) 0.01406(17) Uani 1 1 d . . .
S3 S 0.62746(6) 0.27216(10) 0.44133(7) 0.01439(17) Uani 1 1 d . . .
S4 S 0.54684(5) 0.02334(10) 0.27577(7) 0.01400(17) Uani 1 1 d . . .
S5 S 0.30857(6) 0.32425(11) 0.56743(8) 0.01881(18) Uani 1 1 d . . .
S6 S 0.19047(6) 0.05136(10) 0.35408(7) 0.01603(17) Uani 1 1 d . . .
S7 S 0.79901(6) 0.30077(11) 0.41546(7) 0.01793(18) Uani 1 1 d . . .
S8 S 0.70654(6) -0.00382(11) 0.22008(8) 0.01947(19) Uani 1 1 d . . .
C1 C 0.4633(2) 0.1428(4) 0.4031(3) 0.0136(6) Uani 1 1 d . . .
C2 C 0.5373(2) 0.1430(4) 0.3766(3) 0.0130(6) Uani 1 1 d . . .
C3 C 0.3485(2) 0.2210(4) 0.4830(3) 0.0140(6) Uani 1 1 d . . .
C4 C 0.3038(2) 0.1146(4) 0.4030(3) 0.0130(6) Uani 1 1 d . . .
C5 C 0.6934(2) 0.2046(4) 0.3734(3) 0.0133(6) Uani 1 1 d . . .
C6 C 0.6568(2) 0.0889(4) 0.2985(3) 0.0150(6) Uani 1 1 d . . .
C7 C 0.1865(2) 0.2853(4) 0.4985(3) 0.0189(7) Uani 1 1 d . . .
H7 H 0.1573 0.3176 0.5486 0.023 Uiso 1 1 calc R . .
H7A H 0.1594 0.3506 0.4300 0.023 Uiso 1 1 calc R . .
C8 C 0.1633(2) 0.1158(4) 0.4668(3) 0.0179(7) Uani 1 1 d . . .
H8 H 0.0964 0.0997 0.4451 0.022 Uiso 1 1 calc R . .
H8A H 0.1975 0.0493 0.5333 0.022 Uiso 1 1 calc R . .
C9 C 0.8526(2) 0.1951(4) 0.3389(3) 0.0158(7) Uani 1 1 d . . .
H9 H 0.9015 0.2622 0.3336 0.019 Uiso 1 1 calc R . .
H9A H 0.8828 0.0994 0.3816 0.019 Uiso 1 1 calc R . .
C10 C 0.7860(2) 0.1476(4) 0.2228(3) 0.0164(7) Uani 1 1 d . . .
H10 H 0.8217 0.1103 0.1813 0.020 Uiso 1 1 calc R . .
H10A H 0.7503 0.2414 0.1832 0.020 Uiso 1 1 calc R . .
Cu1 Cu -0.00865(3) 0.65310(5) 0.33661(4) 0.01831(11) Uani 1 1 d . . .
C11 C -0.0171(2) 0.8597(4) 0.2857(3) 0.0161(7) Uani 1 1 d . . .
N1 N 0.0190(2) 0.4831(4) 0.2506(3) 0.0178(6) Uani 1 1 d . . .
C12 C -0.0044(2) 0.5397(4) 0.4627(3) 0.0187(6) Uani 0.50 1 d P . .
N12 N -0.0044(2) 0.5397(4) 0.4627(3) 0.0187(6) Uani 0.50 1 d P . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
S1 C3 1.748(3) . ?
S1 C1 1.749(3) . ?
S2 C1 1.739(3) . ?
S2 C4 1.751(3) . ?
S3 C2 1.739(3) . ?
S3 C5 1.753(3) . ?
S4 C2 1.745(3) . ?
S4 C6 1.757(3) . ?
S5 C3 1.749(3) . ?
S5 C7 1.816(4) . ?
S6 C4 1.745(3) . ?
S6 C8 1.813(4) . ?
S7 C5 1.755(3) . ?
S7 C9 1.825(3) . ?
S8 C6 1.748(3) . ?
S8 C10 1.811(4) . ?
C1 C2 1.375(4) . ?
C3 C4 1.356(5) . ?
C5 C6 1.353(5) . ?
C7 C8 1.516(5) . ?
C7 H7 1.0000 . ?
C7 H7A 1.0000 . ?
C8 H8 1.0000 . ?
C8 H8A 1.0000 . ?
C9 C10 1.520(5) . ?
C9 H9 1.0000 . ?
C9 H9A 1.0000 . ?
C10 H10 1.0000 . ?
C10 H10A 1.0000 . ?
Cu1 C11 1.882(4) . ?
Cu1 C12 1.914(3) . ?
Cu1 N1 2.014(3) . ?
C11 N1 1.159(5) 2 ?
N1 C11 1.159(5) 2_545 ?
C12 N12 1.160(7) 3_566 ?
C12 C12 1.160(7) 3_566 ?

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 S1 C1 94.76(16) . . ?
C1 S2 C4 95.02(16) . . ?
C2 S3 C5 95.34(16) . . ?
C2 S4 C6 94.90(16) . . ?
C3 S5 C7 101.10(16) . . ?
C4 S6 C8 99.95(16) . . ?
C5 S7 C9 102.06(16) . . ?
C6 S8 C10 99.01(16) . . ?
C2 C1 S2 124.0(3) . . ?
C2 C1 S1 120.5(3) . . ?
S2 C1 S1 115.51(18) . . ?
C1 C2 S3 120.3(3) . . ?
C1 C2 S4 124.1(3) . . ?
S3 C2 S4 115.57(18) . . ?
C4 C3 S1 117.3(2) . . ?
C4 C3 S5 128.9(3) . . ?
S1 C3 S5 113.78(19) . . ?
C3 C4 S6 128.9(3) . . ?
C3 C4 S2 116.9(2) . . ?
S6 C4 S2 114.20(19) . . ?
C6 C5 S3 116.8(2) . . ?
C6 C5 S7 130.0(3) . . ?
S3 C5 S7 113.17(19) . . ?
C5 C6 S8 127.3(3) . . ?
C5 C6 S4 117.2(3) . . ?
S8 C6 S4 115.49(19) . . ?
C8 C7 S5 113.8(2) . . ?
C8 C7 H7 108.8 . . ?
S5 C7 H7 108.8 . . ?
C8 C7 H7A 108.8 . . ?
S5 C7 H7A 108.8 . . ?
H7 C7 H7A 107.7 . . ?
C7 C8 S6 114.0(2) . . ?
C7 C8 H8 108.8 . . ?
S6 C8 H8 108.8 . . ?
C7 C8 H8A 108.8 . . ?
S6 C8 H8A 108.8 . . ?
H8 C8 H8A 107.7 . . ?
C10 C9 S7 113.7(2) . . ?
C10 C9 H9 108.8 . . ?
S7 C9 H9 108.8 . . ?
C10 C9 H9A 108.8 . . ?
S7 C9 H9A 108.8 . . ?
H9 C9 H9A 107.7 . . ?
C9 C10 S8 113.8(2) . . ?
C9 C10 H10 108.8 . . ?
S8 C10 H10 108.8 . . ?
C9 C10 H10A 108.8 . . ?
S8 C10 H10A 108.8 . . ?
H10 C10 H10A 107.7 . . ?
C11 Cu1 C12 139.85(14) . . ?
C11 Cu1 N1 118.56(13) . . ?
C12 Cu1 N1 101.14(13) . . ?
N1 C11 Cu1 174.8(3) 2 . ?
C11 N1 Cu1 157.6(3) 2_545 . ?
N12 C12 C12 0.0(4) 3_566 3_566 ?
N12 C12 Cu1 172.8(4) 3_566 . ?
C12 C12 Cu1 172.8(4) 3_566 . ?

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 S2 C1 C2 -172.4(3) . . . . ?
C4 S2 C1 S1 7.3(2) . . . . ?
C3 S1 C1 C2 172.9(3) . . . . ?
C3 S1 C1 S2 -6.8(2) . . . . ?
S2 C1 C2 S3 175.26(19) . . . . ?
S1 C1 C2 S3 -4.4(4) . . . . ?
S2 C1 C2 S4 -2.6(5) . . . . ?
S1 C1 C2 S4 177.78(19) . . . . ?
C5 S3 C2 C1 178.3(3) . . . . ?
C5 S3 C2 S4 -3.7(2) . . . . ?
C6 S4 C2 C1 -177.8(3) . . . . ?
C6 S4 C2 S3 4.3(2) . . . . ?
C1 S1 C3 C4 3.4(3) . . . . ?
C1 S1 C3 S5 -177.2(2) . . . . ?
C7 S5 C3 C4 -12.5(4) . . . . ?
C7 S5 C3 S1 168.22(19) . . . . ?
S1 C3 C4 S6 -177.9(2) . . . . ?
S5 C3 C4 S6 2.9(5) . . . . ?
S1 C3 C4 S2 1.1(4) . . . . ?
S5 C3 C4 S2 -178.1(2) . . . . ?
C8 S6 C4 C3 -17.7(4) . . . . ?
C8 S6 C4 S2 163.24(19) . . . . ?
C1 S2 C4 C3 -5.0(3) . . . . ?
C1 S2 C4 S6 174.11(19) . . . . ?
C2 S3 C5 C6 1.3(3) . . . . ?
C2 S3 C5 S7 -178.47(19) . . . . ?
C9 S7 C5 C6 -3.9(4) . . . . ?
C9 S7 C5 S3 175.89(19) . . . . ?
S3 C5 C6 S8 -178.9(2) . . . . ?
S7 C5 C6 S8 0.9(5) . . . . ?
S3 C5 C6 S4 1.5(4) . . . . ?
S7 C5 C6 S4 -178.7(2) . . . . ?
C10 S8 C6 C5 -23.4(4) . . . . ?
C10 S8 C6 S4 156.2(2) . . . . ?
C2 S4 C6 C5 -3.5(3) . . . . ?
C2 S4 C6 S8 176.9(2) . . . . ?
C3 S5 C7 C8 45.5(3) . . . . ?
S5 C7 C8 S6 -70.8(3) . . . . ?
C4 S6 C8 C7 50.9(3) . . . . ?
C5 S7 C9 C10 37.6(3) . . . . ?
S7 C9 C10 S8 -69.8(3) . . . . ?
C6 S8 C10 C9 57.4(3) . . . . ?
C12 Cu1 C11 N1 154(3) . . . 2 ?
N1 Cu1 C11 N1 -16(4) . . . 2 ?
C11 Cu1 N1 C11 -148.1(7) . . . 2_545 ?
C12 Cu1 N1 C11 38.1(8) . . . 2_545 ?
C11 Cu1 C12 N12 -144(3) . . . 3_566 ?
N1 Cu1 C12 N12 27(3) . . . 3_566 ?
C11 Cu1 C12 C12 -144(3) . . . 3_566 ?
N1 Cu1 C12 C12 27(3) . . . 3_566 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.100
_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_kappa_ET2Cu2CN3_150
_database_code_depnum_ccdc_archive 'CCDC 1016296'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
catena(bis(bis(Ethylenedithio)tetrathiafulvalene) tris(μ2-cyano)-di-copper)
;
_chemical_name_common            
;
bis(ethylenedithio)tetrathiafulvalene copper(I) cyanide
;
_chemical_melting_point          ?
_chemical_formula_moiety         '(C10 H8 S8 +1)n,n(C10 H8 S8),n(C3 Cu2 N3 -1)'
_chemical_formula_sum            'C23 H16 Cu2 N3 S16'
_chemical_formula_weight         974.43

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.0598(18)
_cell_length_b                   8.5797(10)
_cell_length_c                   13.2802(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.5160(10)
_cell_angle_gamma                90.00
_cell_volume                     1664.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.20

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             978
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5099
_exptl_absorpt_correction_T_max  0.9553
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17490
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3612
_reflns_number_gt                3534
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 '
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'

_refine_special_details          
; 
 C12 and N12 were refined using the EXYZ and EADP constraints.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+8.7296P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3612
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.307
_refine_ls_restrained_S_all      1.307
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46187(6) 0.26295(12) 0.50849(8) 0.0201(2) Uani 1 1 d . . .
S2 S 0.36679(6) 0.02931(12) 0.33678(8) 0.0193(2) Uani 1 1 d . . .
S3 S 0.62756(7) 0.27182(12) 0.44114(8) 0.0197(2) Uani 1 1 d . . .
S4 S 0.54741(6) 0.02380(12) 0.27607(8) 0.0192(2) Uani 1 1 d . . .
S5 S 0.30820(7) 0.32456(13) 0.56654(10) 0.0264(2) Uani 1 1 d . . .
S6 S 0.19116(7) 0.05216(13) 0.35414(9) 0.0225(2) Uani 1 1 d . . .
S7 S 0.79862(7) 0.30085(13) 0.41432(9) 0.0250(2) Uani 1 1 d . . .
S8 S 0.70656(8) -0.00259(14) 0.21959(10) 0.0283(2) Uani 1 1 d . . .
C1 C 0.4635(3) 0.1435(5) 0.4030(3) 0.0178(7) Uani 1 1 d . . .
C2 C 0.5375(3) 0.1433(5) 0.3764(3) 0.0173(7) Uani 1 1 d . . .
C3 C 0.3487(3) 0.2212(5) 0.4830(3) 0.0185(8) Uani 1 1 d . . .
C4 C 0.3042(3) 0.1153(5) 0.4028(3) 0.0171(7) Uani 1 1 d . . .
C5 C 0.6933(2) 0.2050(5) 0.3728(3) 0.0172(7) Uani 1 1 d . . .
C6 C 0.6569(3) 0.0897(5) 0.2980(3) 0.0199(8) Uani 1 1 d . . .
C7 C 0.1866(3) 0.2843(5) 0.4981(4) 0.0272(9) Uani 1 1 d . . .
H7 H 0.1573 0.3162 0.5483 0.033 Uiso 1 1 calc R . .
H7A H 0.1595 0.3499 0.4298 0.033 Uiso 1 1 calc R . .
C8 C 0.1637(3) 0.1165(5) 0.4664(4) 0.0256(9) Uani 1 1 d . . .
H8 H 0.0968 0.1004 0.4447 0.031 Uiso 1 1 calc R . .
H8A H 0.1977 0.0498 0.5326 0.031 Uiso 1 1 calc R . .
C9 C 0.8525(3) 0.1943(5) 0.3386(3) 0.0219(8) Uani 1 1 d . . .
H9 H 0.9018 0.2606 0.3335 0.026 Uiso 1 1 calc R . .
H9A H 0.8820 0.0983 0.3812 0.026 Uiso 1 1 calc R . .
C10 C 0.7865(3) 0.1475(5) 0.2229(3) 0.0222(8) Uani 1 1 d . . .
H10 H 0.8224 0.1098 0.1816 0.027 Uiso 1 1 calc R . .
H10A H 0.7513 0.2416 0.1835 0.027 Uiso 1 1 calc R . .
Cu1 Cu -0.00818(4) 0.65141(6) 0.33662(5) 0.02480(14) Uani 1 1 d . . .
C11 C -0.0162(3) 0.8575(5) 0.2860(3) 0.0214(8) Uani 1 1 d . . .
N1 N 0.0179(2) 0.4808(4) 0.2500(3) 0.0238(7) Uani 1 1 d . . .
C12 C -0.0042(3) 0.5391(5) 0.4629(3) 0.0247(8) Uani 0.50 1 d P . .
N12 N -0.0042(3) 0.5391(5) 0.4629(3) 0.0247(8) Uani 0.50 1 d P . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
S1 C3 1.743(4) . ?
S1 C1 1.745(4) . ?
S2 C1 1.735(4) . ?
S2 C4 1.748(4) . ?
S3 C2 1.736(4) . ?
S3 C5 1.751(4) . ?
S4 C2 1.741(4) . ?
S4 C6 1.753(4) . ?
S5 C3 1.743(4) . ?
S5 C7 1.813(5) . ?
S6 C4 1.741(4) . ?
S6 C8 1.807(4) . ?
S7 C5 1.751(4) . ?
S7 C9 1.821(4) . ?
S8 C6 1.742(4) . ?
S8 C10 1.806(4) . ?
C1 C2 1.373(5) . ?
C3 C4 1.356(6) . ?
C5 C6 1.351(6) . ?
C7 C8 1.503(6) . ?
C7 H7 1.0000 . ?
C7 H7A 1.0000 . ?
C8 H8 1.0000 . ?
C8 H8A 1.0000 . ?
C9 C10 1.515(6) . ?
C9 H9 1.0000 . ?
C9 H9A 1.0000 . ?
C10 H10 1.0000 . ?
C10 H10A 1.0000 . ?
Cu1 C11 1.877(4) . ?
Cu1 C12 1.912(4) . ?
Cu1 N1 2.010(4) . ?
C11 N1 1.157(6) 2 ?
N1 C11 1.157(6) 2_545 ?
C12 N12 1.153(8) 3_566 ?
C12 C12 1.153(8) 3_566 ?

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 S1 C1 94.89(19) . . ?
C1 S2 C4 95.03(19) . . ?
C2 S3 C5 95.35(18) . . ?
C2 S4 C6 94.99(19) . . ?
C3 S5 C7 101.1(2) . . ?
C4 S6 C8 99.92(19) . . ?
C5 S7 C9 102.01(19) . . ?
C6 S8 C10 99.1(2) . . ?
C2 C1 S2 123.9(3) . . ?
C2 C1 S1 120.6(3) . . ?
S2 C1 S1 115.5(2) . . ?
C1 C2 S3 120.3(3) . . ?
C1 C2 S4 124.1(3) . . ?
S3 C2 S4 115.5(2) . . ?
C4 C3 S1 117.2(3) . . ?
C4 C3 S5 128.8(3) . . ?
S1 C3 S5 114.0(2) . . ?
C3 C4 S6 128.9(3) . . ?
C3 C4 S2 116.8(3) . . ?
S6 C4 S2 114.2(2) . . ?
C6 C5 S3 116.8(3) . . ?
C6 C5 S7 130.0(3) . . ?
S3 C5 S7 113.2(2) . . ?
C5 C6 S8 127.3(3) . . ?
C5 C6 S4 117.2(3) . . ?
S8 C6 S4 115.5(2) . . ?
C8 C7 S5 114.2(3) . . ?
C8 C7 H7 108.7 . . ?
S5 C7 H7 108.7 . . ?
C8 C7 H7A 108.7 . . ?
S5 C7 H7A 108.7 . . ?
H7 C7 H7A 107.6 . . ?
C7 C8 S6 114.2(3) . . ?
C7 C8 H8 108.7 . . ?
S6 C8 H8 108.7 . . ?
C7 C8 H8A 108.7 . . ?
S6 C8 H8A 108.7 . . ?
H8 C8 H8A 107.6 . . ?
C10 C9 S7 113.6(3) . . ?
C10 C9 H9 108.8 . . ?
S7 C9 H9 108.8 . . ?
C10 C9 H9A 108.8 . . ?
S7 C9 H9A 108.8 . . ?
H9 C9 H9A 107.7 . . ?
C9 C10 S8 113.9(3) . . ?
C9 C10 H10 108.8 . . ?
S8 C10 H10 108.8 . . ?
C9 C10 H10A 108.8 . . ?
S8 C10 H10A 108.8 . . ?
H10 C10 H10A 107.7 . . ?
C11 Cu1 C12 139.56(17) . . ?
C11 Cu1 N1 118.73(16) . . ?
C12 Cu1 N1 101.30(16) . . ?
N1 C11 Cu1 174.9(4) 2 . ?
C11 N1 Cu1 158.1(3) 2_545 . ?
N12 C12 C12 0.0(5) 3_566 3_566 ?
N12 C12 Cu1 173.0(5) 3_566 . ?
C12 C12 Cu1 173.0(5) 3_566 . ?

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 S2 C1 C2 -172.4(4) . . . . ?
C4 S2 C1 S1 7.4(3) . . . . ?
C3 S1 C1 C2 173.1(3) . . . . ?
C3 S1 C1 S2 -6.8(3) . . . . ?
S2 C1 C2 S3 175.5(2) . . . . ?
S1 C1 C2 S3 -4.4(5) . . . . ?
S2 C1 C2 S4 -2.5(5) . . . . ?
S1 C1 C2 S4 177.7(2) . . . . ?
C5 S3 C2 C1 178.6(3) . . . . ?
C5 S3 C2 S4 -3.3(3) . . . . ?
C6 S4 C2 C1 -178.1(4) . . . . ?
C6 S4 C2 S3 3.8(3) . . . . ?
C1 S1 C3 C4 3.2(4) . . . . ?
C1 S1 C3 S5 -176.9(2) . . . . ?
C7 S5 C3 C4 -11.7(4) . . . . ?
C7 S5 C3 S1 168.4(2) . . . . ?
S1 C3 C4 S6 -177.8(2) . . . . ?
S5 C3 C4 S6 2.2(6) . . . . ?
S1 C3 C4 S2 1.5(4) . . . . ?
S5 C3 C4 S2 -178.4(2) . . . . ?
C8 S6 C4 C3 -17.5(4) . . . . ?
C8 S6 C4 S2 163.2(2) . . . . ?
C1 S2 C4 C3 -5.4(3) . . . . ?
C1 S2 C4 S6 174.1(2) . . . . ?
C2 S3 C5 C6 1.2(4) . . . . ?
C2 S3 C5 S7 -178.6(2) . . . . ?
C9 S7 C5 C6 -4.5(5) . . . . ?
C9 S7 C5 S3 175.2(2) . . . . ?
S3 C5 C6 S8 -178.6(2) . . . . ?
S7 C5 C6 S8 1.0(6) . . . . ?
S3 C5 C6 S4 1.4(5) . . . . ?
S7 C5 C6 S4 -179.0(2) . . . . ?
C10 S8 C6 C5 -23.1(4) . . . . ?
C10 S8 C6 S4 157.0(2) . . . . ?
C2 S4 C6 C5 -3.1(4) . . . . ?
C2 S4 C6 S8 176.9(2) . . . . ?
C3 S5 C7 C8 45.0(4) . . . . ?
S5 C7 C8 S6 -70.6(4) . . . . ?
C4 S6 C8 C7 50.8(4) . . . . ?
C5 S7 C9 C10 38.1(3) . . . . ?
S7 C9 C10 S8 -70.0(4) . . . . ?
C6 S8 C10 C9 57.1(3) . . . . ?
C12 Cu1 C11 N1 154(4) . . . 2 ?
N1 Cu1 C11 N1 -17(4) . . . 2 ?
C11 Cu1 N1 C11 -149.4(8) . . . 2_545 ?
C12 Cu1 N1 C11 36.5(10) . . . 2_545 ?
C11 Cu1 C12 N12 -145(4) . . . 3_566 ?
N1 Cu1 C12 N12 27(4) . . . 3_566 ?
C11 Cu1 C12 C12 -145(4) . . . 3_566 ?
N1 Cu1 C12 C12 27(4) . . . 3_566 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.105

_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_kappa_ET2Cu2CN3_200
_database_code_depnum_ccdc_archive 'CCDC 1016297'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
catena(bis(bis(Ethylenedithio)tetrathiafulvalene) tris(μ2-cyano)-di-copper)
;
_chemical_name_common            
;
bis(ethylenedithio)tetrathiafulvalene copper(I) cyanide
;
_chemical_melting_point          ?
_chemical_formula_moiety         '(C10 H8 S8 +1)n,n(C10 H8 S8),n(C3 Cu2 N3 -1)'
_chemical_formula_sum            'C23 H16 Cu2 N3 S16'
_chemical_formula_weight         974.43

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.0681(18)
_cell_length_b                   8.5852(10)
_cell_length_c                   13.3070(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.2000(10)
_cell_angle_gamma                90.00
_cell_volume                     1674.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      28.19

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             978
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7662
_exptl_absorpt_correction_T_max  0.9556
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17329
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3639
_reflns_number_gt                3529
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 '
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'

_refine_special_details          
; 
 C12 and N12 were refined using the EXYZ and EADP constraints.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+7.5112P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3639
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_restrained_S_all      1.223
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46167(6) 0.26338(12) 0.50833(8) 0.0261(2) Uani 1 1 d . . .
S2 S 0.36738(6) 0.03033(12) 0.33741(8) 0.0252(2) Uani 1 1 d . . .
S3 S 0.62773(6) 0.27147(12) 0.44115(8) 0.0257(2) Uani 1 1 d . . .
S4 S 0.54778(6) 0.02461(12) 0.27653(8) 0.0250(2) Uani 1 1 d . . .
S5 S 0.30780(8) 0.32525(13) 0.56600(10) 0.0349(3) Uani 1 1 d . . .
S6 S 0.19191(7) 0.05330(13) 0.35489(9) 0.0299(2) Uani 1 1 d . . .
S7 S 0.79800(7) 0.30128(13) 0.41273(10) 0.0327(2) Uani 1 1 d . . .
S8 S 0.70605(8) -0.00068(14) 0.21851(10) 0.0388(3) Uani 1 1 d . . .
C1 C 0.4638(2) 0.1441(5) 0.4032(3) 0.0227(7) Uani 1 1 d . . .
C2 C 0.5378(3) 0.1439(4) 0.3767(3) 0.0223(7) Uani 1 1 d . . .
C3 C 0.3487(3) 0.2219(4) 0.4828(3) 0.0239(8) Uani 1 1 d . . .
C4 C 0.3046(2) 0.1162(4) 0.4031(3) 0.0225(7) Uani 1 1 d . . .
C5 C 0.6929(2) 0.2057(5) 0.3720(3) 0.0226(7) Uani 1 1 d . . .
C6 C 0.6566(3) 0.0909(5) 0.2972(3) 0.0256(8) Uani 1 1 d . . .
C7 C 0.1867(3) 0.2834(6) 0.4982(4) 0.0385(10) Uani 1 1 d . . .
H7 H 0.1575 0.3141 0.5487 0.046 Uiso 1 1 calc R . .
H7A H 0.1596 0.3498 0.4307 0.046 Uiso 1 1 calc R . .
C8 C 0.1636(3) 0.1173(6) 0.4655(4) 0.0366(10) Uani 1 1 d . . .
H8 H 0.0967 0.1021 0.4432 0.044 Uiso 1 1 calc R . .
H8A H 0.1965 0.0498 0.5312 0.044 Uiso 1 1 calc R . .
C9 C 0.8520(3) 0.1937(5) 0.3380(3) 0.0282(8) Uani 1 1 d . . .
H9 H 0.9019 0.2590 0.3334 0.034 Uiso 1 1 calc R . .
H9A H 0.8806 0.0975 0.3804 0.034 Uiso 1 1 calc R . .
C10 C 0.7869(3) 0.1476(5) 0.2226(3) 0.0290(8) Uani 1 1 d . . .
H10 H 0.8232 0.1090 0.1820 0.035 Uiso 1 1 calc R . .
H10A H 0.7527 0.2421 0.1833 0.035 Uiso 1 1 calc R . .
Cu1 Cu -0.00752(4) 0.64988(6) 0.33689(5) 0.03187(14) Uani 1 1 d . . .
C11 C -0.0151(3) 0.8559(5) 0.2864(3) 0.0277(8) Uani 1 1 d . . .
N1 N 0.0168(2) 0.4788(4) 0.2494(3) 0.0309(8) Uani 1 1 d . . .
C12 C -0.0042(3) 0.5387(5) 0.4627(3) 0.0316(8) Uani 0.50 1 d P . .
N12 N -0.0042(3) 0.5387(5) 0.4627(3) 0.0316(8) Uani 0.50 1 d P . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
S1 C3 1.741(4) . ?
S1 C1 1.745(4) . ?
S2 C1 1.734(4) . ?
S2 C4 1.746(4) . ?
S3 C2 1.734(4) . ?
S3 C5 1.747(4) . ?
S4 C2 1.740(4) . ?
S4 C6 1.751(4) . ?
S5 C3 1.745(4) . ?
S5 C7 1.813(5) . ?
S6 C4 1.740(4) . ?
S6 C8 1.795(4) . ?
S7 C5 1.752(4) . ?
S7 C9 1.817(4) . ?
S8 C6 1.739(4) . ?
S8 C10 1.804(4) . ?
C1 C2 1.372(5) . ?
C3 C4 1.354(5) . ?
C5 C6 1.352(5) . ?
C7 C8 1.493(7) . ?
C7 H7 1.0000 . ?
C7 H7A 1.0000 . ?
C8 H8 1.0000 . ?
C8 H8A 1.0000 . ?
C9 C10 1.513(6) . ?
C9 H9 1.0000 . ?
C9 H9A 1.0000 . ?
C10 H10 1.0000 . ?
C10 H10A 1.0000 . ?
Cu1 C11 1.878(4) . ?
Cu1 C12 1.909(4) . ?
Cu1 N1 2.010(4) . ?
C11 N1 1.153(5) 2 ?
N1 C11 1.153(5) 2_545 ?
C12 N12 1.155(8) 3_566 ?
C12 C12 1.155(8) 3_566 ?

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 S1 C1 94.84(18) . . ?
C1 S2 C4 95.11(18) . . ?
C2 S3 C5 95.35(18) . . ?
C2 S4 C6 95.08(18) . . ?
C3 S5 C7 101.0(2) . . ?
C4 S6 C8 100.2(2) . . ?
C5 S7 C9 102.05(19) . . ?
C6 S8 C10 99.42(19) . . ?
C2 C1 S2 123.9(3) . . ?
C2 C1 S1 120.7(3) . . ?
S2 C1 S1 115.4(2) . . ?
C1 C2 S3 120.4(3) . . ?
C1 C2 S4 124.0(3) . . ?
S3 C2 S4 115.5(2) . . ?
C4 C3 S1 117.4(3) . . ?
C4 C3 S5 128.7(3) . . ?
S1 C3 S5 114.0(2) . . ?
C3 C4 S6 129.0(3) . . ?
C3 C4 S2 116.7(3) . . ?
S6 C4 S2 114.3(2) . . ?
C6 C5 S3 117.0(3) . . ?
C6 C5 S7 129.7(3) . . ?
S3 C5 S7 113.3(2) . . ?
C5 C6 S8 127.4(3) . . ?
C5 C6 S4 117.0(3) . . ?
S8 C6 S4 115.6(2) . . ?
C8 C7 S5 115.0(3) . . ?
C8 C7 H7 108.5 . . ?
S5 C7 H7 108.5 . . ?
C8 C7 H7A 108.5 . . ?
S5 C7 H7A 108.5 . . ?
H7 C7 H7A 107.5 . . ?
C7 C8 S6 114.5(3) . . ?
C7 C8 H8 108.6 . . ?
S6 C8 H8 108.6 . . ?
C7 C8 H8A 108.6 . . ?
S6 C8 H8A 108.6 . . ?
H8 C8 H8A 107.6 . . ?
C10 C9 S7 113.7(3) . . ?
C10 C9 H9 108.8 . . ?
S7 C9 H9 108.8 . . ?
C10 C9 H9A 108.8 . . ?
S7 C9 H9A 108.8 . . ?
H9 C9 H9A 107.7 . . ?
C9 C10 S8 113.9(3) . . ?
C9 C10 H10 108.8 . . ?
S8 C10 H10 108.8 . . ?
C9 C10 H10A 108.8 . . ?
S8 C10 H10A 108.8 . . ?
H10 C10 H10A 107.7 . . ?
C11 Cu1 C12 139.37(17) . . ?
C11 Cu1 N1 118.73(16) . . ?
C12 Cu1 N1 101.57(16) . . ?
N1 C11 Cu1 175.1(4) 2 . ?
C11 N1 Cu1 158.5(3) 2_545 . ?
N12 C12 C12 0.0(5) 3_566 3_566 ?
N12 C12 Cu1 173.0(5) 3_566 . ?
C12 C12 Cu1 173.0(5) 3_566 . ?

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 S2 C1 C2 -172.4(4) . . . . ?
C4 S2 C1 S1 7.5(3) . . . . ?
C3 S1 C1 C2 173.0(3) . . . . ?
C3 S1 C1 S2 -6.9(3) . . . . ?
S2 C1 C2 S3 175.7(2) . . . . ?
S1 C1 C2 S3 -4.2(5) . . . . ?
S2 C1 C2 S4 -2.4(5) . . . . ?
S1 C1 C2 S4 177.8(2) . . . . ?
C5 S3 C2 C1 179.0(3) . . . . ?
C5 S3 C2 S4 -2.8(3) . . . . ?
C6 S4 C2 C1 -178.6(4) . . . . ?
C6 S4 C2 S3 3.3(3) . . . . ?
C1 S1 C3 C4 3.2(3) . . . . ?
C1 S1 C3 S5 -176.9(2) . . . . ?
C7 S5 C3 C4 -11.2(4) . . . . ?
C7 S5 C3 S1 168.9(2) . . . . ?
S1 C3 C4 S6 -178.0(2) . . . . ?
S5 C3 C4 S6 2.1(6) . . . . ?
S1 C3 C4 S2 1.5(4) . . . . ?
S5 C3 C4 S2 -178.4(2) . . . . ?
C8 S6 C4 C3 -17.3(4) . . . . ?
C8 S6 C4 S2 163.3(2) . . . . ?
C1 S2 C4 C3 -5.4(3) . . . . ?
C1 S2 C4 S6 174.2(2) . . . . ?
C2 S3 C5 C6 0.9(4) . . . . ?
C2 S3 C5 S7 -178.7(2) . . . . ?
C9 S7 C5 C6 -5.3(4) . . . . ?
C9 S7 C5 S3 174.3(2) . . . . ?
S3 C5 C6 S8 -178.4(2) . . . . ?
S7 C5 C6 S8 1.2(6) . . . . ?
S3 C5 C6 S4 1.2(5) . . . . ?
S7 C5 C6 S4 -179.2(2) . . . . ?
C10 S8 C6 C5 -22.5(4) . . . . ?
C10 S8 C6 S4 157.9(2) . . . . ?
C2 S4 C6 C5 -2.7(4) . . . . ?
C2 S4 C6 S8 177.0(2) . . . . ?
C3 S5 C7 C8 44.2(4) . . . . ?
S5 C7 C8 S6 -69.6(4) . . . . ?
C4 S6 C8 C7 50.1(4) . . . . ?
C5 S7 C9 C10 38.8(4) . . . . ?
S7 C9 C10 S8 -69.9(4) . . . . ?
C6 S8 C10 C9 56.4(3) . . . . ?
C12 Cu1 C11 N1 157(5) . . . 2 ?
N1 Cu1 C11 N1 -15(5) . . . 2 ?
C11 Cu1 N1 C11 -150.4(9) . . . 2_545 ?
C12 Cu1 N1 C11 35.0(10) . . . 2_545 ?
C11 Cu1 C12 N12 -142(4) . . . 3_566 ?
N1 Cu1 C12 N12 30(4) . . . 3_566 ?
C11 Cu1 C12 C12 -142(4) . . . 3_566 ?
N1 Cu1 C12 C12 30(4) . . . 3_566 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.101

_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_kappa_ET2Cu2CN3_250
_database_code_depnum_ccdc_archive 'CCDC 1016298'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
catena(bis(bis(Ethylenedithio)tetrathiafulvalene) tris(μ2-cyano)-di-copper)
;
_chemical_name_common            
;
bis(ethylenedithio)tetrathiafulvalene copper(I) cyanide
;
_chemical_melting_point          ?
_chemical_formula_moiety         '(C10 H8 S8 +1)n,n(C10 H8 S8),n(C3 Cu2 N3 -1)'
_chemical_formula_sum            'C23 H16 Cu2 N3 S16'
_chemical_formula_weight         974.43

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.082(2)
_cell_length_b                   8.5906(11)
_cell_length_c                   13.3532(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.7940(10)
_cell_angle_gamma                90.00
_cell_volume                     1688.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.13

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             978
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4917
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17617
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         26.99
_reflns_number_total             3654
_reflns_number_gt                3416
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 '
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'

_refine_special_details          
; 
 C12 and N12 were refined using the EXYZ and EADP constraints.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0129P)²+3.3990P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3654
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.193
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46148(5) 0.26395(9) 0.50837(6) 0.03252(16) Uani 1 1 d . . .
S2 S 0.36800(5) 0.03173(9) 0.33834(6) 0.03179(16) Uani 1 1 d . . .
S3 S 0.62792(5) 0.27092(9) 0.44135(6) 0.03233(16) Uani 1 1 d . . .
S4 S 0.54800(5) 0.02575(9) 0.27710(6) 0.03149(16) Uani 1 1 d . . .
S5 S 0.30741(6) 0.32628(10) 0.56565(8) 0.0441(2) Uani 1 1 d . . .
S6 S 0.19269(5) 0.05490(10) 0.35611(7) 0.03844(18) Uani 1 1 d . . .
S7 S 0.79715(5) 0.30186(10) 0.41071(7) 0.04100(19) Uani 1 1 d . . .
S8 S 0.70503(6) 0.00212(11) 0.21676(8) 0.0506(2) Uani 1 1 d . . .
C1 C 0.46402(18) 0.1450(3) 0.4036(2) 0.0277(5) Uani 1 1 d . . .
C2 C 0.53788(18) 0.1447(3) 0.3770(2) 0.0272(5) Uani 1 1 d . . .
C3 C 0.34847(18) 0.2229(3) 0.4827(2) 0.0287(6) Uani 1 1 d . A .
C4 C 0.30505(18) 0.1174(3) 0.4040(2) 0.0282(5) Uani 1 1 d . A .
C5 C 0.69250(17) 0.2066(3) 0.3712(2) 0.0284(6) Uani 1 1 d . . .
C6 C 0.65625(19) 0.0928(4) 0.2968(2) 0.0313(6) Uani 1 1 d . . .
C7A C 0.1863(3) 0.2848(6) 0.4975(5) 0.0399(14) Uani 0.838(16) 1 d P A 1
H7A H 0.1564 0.3155 0.5473 0.048 Uiso 0.838(16) 1 calc PR A 1
H7A0 H 0.1597 0.3508 0.4303 0.048 Uiso 0.838(16) 1 calc PR A 1
C8A C 0.1639(3) 0.1156(9) 0.4651(4) 0.0376(13) Uani 0.838(16) 1 d P A 1
H8A H 0.0973 0.0991 0.4432 0.045 Uiso 0.838(16) 1 calc PR A 1
H8A0 H 0.1970 0.0486 0.5303 0.045 Uiso 0.838(16) 1 calc PR A 1
C7B C 0.2114(18) 0.226(4) 0.556(3) 0.047(8) Uani 0.162(16) 1 d P A 2
H7B H 0.2297 0.1254 0.5960 0.056 Uiso 0.162(16) 1 calc PR A 2
H7B0 H 0.1781 0.2887 0.5911 0.056 Uiso 0.162(16) 1 calc PR A 2
C8B C 0.1519(19) 0.196(5) 0.443(3) 0.048(8) Uani 0.162(16) 1 d P A 2
H8B H 0.1372 0.2986 0.4045 0.058 Uiso 0.162(16) 1 calc PR A 2
H8B0 H 0.0938 0.1536 0.4426 0.058 Uiso 0.162(16) 1 calc PR A 2
C9 C 0.8510(2) 0.1932(4) 0.3368(3) 0.0359(6) Uani 1 1 d . . .
H9 H 0.9015 0.2573 0.3329 0.043 Uiso 1 1 calc R . .
H9A H 0.8785 0.0965 0.3789 0.043 Uiso 1 1 calc R . .
C10 C 0.7872(2) 0.1479(4) 0.2220(3) 0.0365(7) Uani 1 1 d . . .
H10 H 0.8239 0.1080 0.1823 0.044 Uiso 1 1 calc R . .
H10A H 0.7542 0.2430 0.1827 0.044 Uiso 1 1 calc R . .
Cu1 Cu -0.00679(3) 0.64825(4) 0.33730(3) 0.03921(11) Uani 1 1 d . . .
C11 C -0.0138(2) 0.8543(3) 0.2871(3) 0.0342(6) Uani 1 1 d . . .
N1 N 0.01560(18) 0.4764(3) 0.2487(2) 0.0381(6) Uani 1 1 d . . .
C12 C -0.0038(2) 0.5380(4) 0.4629(2) 0.0397(6) Uani 0.50 1 d P . .
N12 N -0.0038(2) 0.5380(4) 0.4629(2) 0.0397(6) Uani 0.50 1 d P . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
S1 C3 1.744(3) . ?
S1 C1 1.746(3) . ?
S2 C1 1.734(3) . ?
S2 C4 1.747(3) . ?
S3 C2 1.734(3) . ?
S3 C5 1.745(3) . ?
S4 C2 1.740(3) . ?
S4 C6 1.750(3) . ?
S5 C7B 1.72(2) . ?
S5 C3 1.744(3) . ?
S5 C7A 1.822(4) . ?
S6 C4 1.741(3) . ?
S6 C8A 1.774(5) . ?
S6 C8B 1.97(2) . ?
S7 C5 1.750(3) . ?
S7 C9 1.813(3) . ?
S8 C6 1.744(3) . ?
S8 C10 1.801(3) . ?
C1 C2 1.370(4) . ?
C3 C4 1.350(4) . ?
C5 C6 1.347(4) . ?
C7A C8A 1.518(9) . ?
C7A H7A 1.0000 . ?
C7A H7A0 1.0000 . ?
C8A H8A 1.0000 . ?
C8A H8A0 1.0000 . ?
C7B C8B 1.44(5) . ?
C7B H7B 1.0000 . ?
C7B H7B0 1.0000 . ?
C8B H8B 1.0000 . ?
C8B H8B0 1.0000 . ?
C9 C10 1.512(4) . ?
C9 H9 1.0000 . ?
C9 H9A 1.0000 . ?
C10 H10 1.0000 . ?
C10 H10A 1.0000 . ?
Cu1 C11 1.880(3) . ?
Cu1 C12 1.910(3) . ?
Cu1 N1 2.013(3) . ?
C11 N1 1.148(4) 2 ?
N1 C11 1.148(4) 2_545 ?
C12 N12 1.151(6) 3_566 ?
C12 C12 1.151(6) 3_566 ?

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 S1 C1 94.80(13) . . ?
C1 S2 C4 95.18(13) . . ?
C2 S3 C5 95.46(13) . . ?
C2 S4 C6 94.97(13) . . ?
C7B S5 C3 104.7(8) . . ?
C7B S5 C7A 28.4(12) . . ?
C3 S5 C7A 100.72(17) . . ?
C4 S6 C8A 100.58(17) . . ?
C4 S6 C8B 97.8(8) . . ?
C8A S6 C8B 22.2(12) . . ?
C5 S7 C9 101.99(14) . . ?
C6 S8 C10 99.79(14) . . ?
C2 C1 S2 123.9(2) . . ?
C2 C1 S1 120.8(2) . . ?
S2 C1 S1 115.29(15) . . ?
C1 C2 S3 120.6(2) . . ?
C1 C2 S4 124.0(2) . . ?
S3 C2 S4 115.42(15) . . ?
C4 C3 S5 128.8(2) . . ?
C4 C3 S1 117.3(2) . . ?
S5 C3 S1 113.81(16) . . ?
C3 C4 S6 128.9(2) . . ?
C3 C4 S2 116.8(2) . . ?
S6 C4 S2 114.30(16) . . ?
C6 C5 S3 116.8(2) . . ?
C6 C5 S7 129.7(2) . . ?
S3 C5 S7 113.47(16) . . ?
C5 C6 S8 127.5(2) . . ?
C5 C6 S4 117.3(2) . . ?
S8 C6 S4 115.28(16) . . ?
C8A C7A S5 114.3(4) . . ?
C8A C7A H7A 108.7 . . ?
S5 C7A H7A 108.7 . . ?
C8A C7A H7A0 108.7 . . ?
S5 C7A H7A0 108.7 . . ?
H7A C7A H7A0 107.6 . . ?
C7A C8A S6 113.9(4) . . ?
C7A C8A H8A 108.8 . . ?
S6 C8A H8A 108.8 . . ?
C7A C8A H8A0 108.8 . . ?
S6 C8A H8A0 108.8 . . ?
H8A C8A H8A0 107.7 . . ?
C8B C7B S5 112(3) . . ?
C8B C7B H7B 109.3 . . ?
S5 C7B H7B 109.3 . . ?
C8B C7B H7B0 109.3 . . ?
S5 C7B H7B0 109.3 . . ?
H7B C7B H7B0 108.0 . . ?
C7B C8B S6 119(3) . . ?
C7B C8B H8B 107.5 . . ?
S6 C8B H8B 107.5 . . ?
C7B C8B H8B0 107.5 . . ?
S6 C8B H8B0 107.5 . . ?
H8B C8B H8B0 107.0 . . ?
C10 C9 S7 114.0(2) . . ?
C10 C9 H9 108.8 . . ?
S7 C9 H9 108.8 . . ?
C10 C9 H9A 108.8 . . ?
S7 C9 H9A 108.8 . . ?
H9 C9 H9A 107.7 . . ?
C9 C10 S8 113.9(2) . . ?
C9 C10 H10 108.8 . . ?
S8 C10 H10 108.8 . . ?
C9 C10 H10A 108.8 . . ?
S8 C10 H10A 108.8 . . ?
H10 C10 H10A 107.7 . . ?
C11 Cu1 C12 139.19(13) . . ?
C11 Cu1 N1 118.69(12) . . ?
C12 Cu1 N1 101.84(12) . . ?
N1 C11 Cu1 175.2(3) 2 . ?
C11 N1 Cu1 159.1(3) 2_545 . ?
N12 C12 C12 0.0(4) 3_566 3_566 ?
N12 C12 Cu1 173.4(4) 3_566 . ?
C12 C12 Cu1 173.4(4) 3_566 . ?

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 S2 C1 C2 -172.4(3) . . . . ?
C4 S2 C1 S1 7.46(18) . . . . ?
C3 S1 C1 C2 172.9(2) . . . . ?
C3 S1 C1 S2 -7.02(19) . . . . ?
S2 C1 C2 S3 176.01(16) . . . . ?
S1 C1 C2 S3 -3.9(4) . . . . ?
S2 C1 C2 S4 -2.3(4) . . . . ?
S1 C1 C2 S4 177.85(16) . . . . ?
C5 S3 C2 C1 179.5(2) . . . . ?
C5 S3 C2 S4 -2.07(19) . . . . ?
C6 S4 C2 C1 -179.1(3) . . . . ?
C6 S4 C2 S3 2.60(19) . . . . ?
C7B S5 C3 C4 17.3(14) . . . . ?
C7A S5 C3 C4 -11.6(4) . . . . ?
C7B S5 C3 S1 -162.3(14) . . . . ?
C7A S5 C3 S1 168.9(3) . . . . ?
C1 S1 C3 C4 3.6(3) . . . . ?
C1 S1 C3 S5 -176.80(17) . . . . ?
S5 C3 C4 S6 2.5(4) . . . . ?
S1 C3 C4 S6 -178.00(17) . . . . ?
S5 C3 C4 S2 -178.52(17) . . . . ?
S1 C3 C4 S2 1.0(3) . . . . ?
C8A S6 C4 C3 -18.1(4) . . . . ?
C8B S6 C4 C3 4.2(14) . . . . ?
C8A S6 C4 S2 162.8(3) . . . . ?
C8B S6 C4 S2 -174.9(14) . . . . ?
C1 S2 C4 C3 -5.1(2) . . . . ?
C1 S2 C4 S6 174.07(16) . . . . ?
C2 S3 C5 C6 0.4(3) . . . . ?
C2 S3 C5 S7 -179.03(17) . . . . ?
C9 S7 C5 C6 -6.2(3) . . . . ?
C9 S7 C5 S3 173.23(17) . . . . ?
S3 C5 C6 S8 -178.42(18) . . . . ?
S7 C5 C6 S8 1.0(5) . . . . ?
S3 C5 C6 S4 1.3(3) . . . . ?
S7 C5 C6 S4 -179.29(18) . . . . ?
C10 S8 C6 C5 -21.2(3) . . . . ?
C10 S8 C6 S4 158.99(18) . . . . ?
C2 S4 C6 C5 -2.4(3) . . . . ?
C2 S4 C6 S8 177.43(18) . . . . ?
C7B S5 C7A C8A -56.7(17) . . . . ?
C3 S5 C7A C8A 44.5(5) . . . . ?
S5 C7A C8A S6 -70.3(6) . . . . ?
C4 S6 C8A C7A 51.0(5) . . . . ?
C8B S6 C8A C7A -34(2) . . . . ?
C3 S5 C7B C8B -50(3) . . . . ?
C7A S5 C7B C8B 36(3) . . . . ?
S5 C7B C8B S6 66(4) . . . . ?
C4 S6 C8B C7B -40(4) . . . . ?
C8A S6 C8B C7B 58(4) . . . . ?
C5 S7 C9 C10 39.7(3) . . . . ?
S7 C9 C10 S8 -69.7(3) . . . . ?
C6 S8 C10 C9 55.0(3) . . . . ?
C12 Cu1 C11 N1 160(3) . . . 2 ?
N1 Cu1 C11 N1 -12(4) . . . 2 ?
C11 Cu1 N1 C11 -151.5(7) . . . 2_545 ?
C12 Cu1 N1 C11 33.4(8) . . . 2_545 ?
C11 Cu1 C12 N12 -142(3) . . . 3_566 ?
N1 Cu1 C12 N12 31(4) . . . 3_566 ?
C11 Cu1 C12 C12 -142(3) . . . 3_566 ?
N1 Cu1 C12 C12 31(4) . . . 3_566 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.073
_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_preparation       'Magnetic properties, electronic property'
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_kappa_ET2Cu2CN3_300
_database_code_depnum_ccdc_archive 'CCDC 1016299'
_audit_update_record             
;
2014-07-26 deposited with the CCDC.
2014-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
catena(bis(bis(Ethylenedithio)tetrathiafulvalene) tris(μ2-cyano)-di-copper)
;
_chemical_name_common            
;
bis(ethylenedithio)tetrathiafulvalene copper(I) cyanide
;
_chemical_melting_point          ?
_chemical_formula_moiety         '(C10 H8 S8 +1)n,n(C10 H8 S8),n(C3 Cu2 N3 -1)'
_chemical_formula_sum            'C23 H16 Cu2 N3 S16'
_chemical_formula_weight         974.43

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.080(2)
_cell_length_b                   8.5837(11)
_cell_length_c                   13.3946(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.3490(10)
_cell_angle_gamma                90.00
_cell_volume                     1697.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      28.22

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             978
_exptl_absorpt_coefficient_mu    2.263
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7723
_exptl_absorpt_correction_T_max  0.9561
_exptl_absorpt_process_details   
;
APEX2 Software
;
_exptl_special_details           
; 
 kappa polymorph
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17423
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         27.00
_reflns_number_total             3685
_reflns_number_gt                3378
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 '
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'

_refine_special_details          
; 
 C12 and N12 were refined using the EXYZ and EADP constraints.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0155P)²+2.2201P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3685
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46131(4) 0.26465(8) 0.50863(5) 0.03922(15) Uani 1 1 d . . .
S2 S 0.36854(4) 0.03330(8) 0.33944(5) 0.03874(15) Uani 1 1 d . . .
S3 S 0.62817(4) 0.27042(8) 0.44165(5) 0.03927(15) Uani 1 1 d . . .
S4 S 0.54803(4) 0.02716(8) 0.27766(5) 0.03832(15) Uani 1 1 d . . .
S5 S 0.30708(5) 0.32735(9) 0.56566(7) 0.0539(2) Uani 1 1 d . . .
S6 S 0.19348(4) 0.05672(9) 0.35753(6) 0.04773(17) Uani 1 1 d . . .
S7 S 0.79636(5) 0.30222(9) 0.40876(7) 0.05019(19) Uani 1 1 d . . .
S8 S 0.70363(6) 0.00542(10) 0.21464(8) 0.0619(2) Uani 1 1 d . . .
C1 C 0.46435(16) 0.1465(3) 0.40419(19) 0.0332(5) Uani 1 1 d . . .
C2 C 0.53784(16) 0.1459(3) 0.37750(19) 0.0325(5) Uani 1 1 d . . .
C3 C 0.34852(16) 0.2244(3) 0.4832(2) 0.0343(5) Uani 1 1 d . A .
C4 C 0.30561(15) 0.1191(3) 0.4049(2) 0.0340(5) Uani 1 1 d . A .
C5 C 0.69214(15) 0.2076(3) 0.3705(2) 0.0346(5) Uani 1 1 d . . .
C6 C 0.65563(16) 0.0947(3) 0.2959(2) 0.0373(5) Uani 1 1 d . . .
C7A C 0.1860(3) 0.2854(7) 0.4976(5) 0.0475(15) Uani 0.747(14) 1 d P A 1
H7A H 0.1558 0.3155 0.5472 0.057 Uiso 0.747(14) 1 calc PR A 1
H7A0 H 0.1599 0.3519 0.4311 0.057 Uiso 0.747(14) 1 calc PR A 1
C8A C 0.1640(3) 0.1161(9) 0.4648(4) 0.0452(13) Uani 0.747(14) 1 d P A 1
H8A H 0.0975 0.0995 0.4428 0.054 Uiso 0.747(14) 1 calc PR A 1
H8A0 H 0.1965 0.0486 0.5294 0.054 Uiso 0.747(14) 1 calc PR A 1
C7B C 0.2114(10) 0.2288(19) 0.5565(16) 0.052(4) Uani 0.253(14) 1 d P A 2
H7B H 0.2291 0.1285 0.5974 0.062 Uiso 0.253(14) 1 calc PR A 2
H7B0 H 0.1776 0.2925 0.5906 0.062 Uiso 0.253(14) 1 calc PR A 2
C8B C 0.1518(10) 0.196(3) 0.4421(16) 0.055(4) Uani 0.253(14) 1 d P A 2
H8B H 0.1368 0.2981 0.4029 0.067 Uiso 0.253(14) 1 calc PR A 2
H8B0 H 0.0938 0.1526 0.4414 0.067 Uiso 0.253(14) 1 calc PR A 2
C9 C 0.85022(18) 0.1929(3) 0.3359(2) 0.0440(6) Uani 1 1 d . . .
H9 H 0.9011 0.2564 0.3322 0.053 Uiso 1 1 calc R . .
H9A H 0.8770 0.0961 0.3778 0.053 Uiso 1 1 calc R . .
C10 C 0.78766(19) 0.1477(3) 0.2219(2) 0.0454(6) Uani 1 1 d . . .
H10 H 0.8249 0.1058 0.1833 0.055 Uiso 1 1 calc R . .
H10A H 0.7562 0.2435 0.1823 0.055 Uiso 1 1 calc R . .
Cu1 Cu -0.00605(2) 0.64623(4) 0.33772(3) 0.04666(11) Uani 1 1 d . . .
C11 C -0.01255(18) 0.8524(3) 0.2878(2) 0.0412(6) Uani 1 1 d . . .
N1 N 0.01443(17) 0.4739(3) 0.2480(2) 0.0464(5) Uani 1 1 d . . .
C12 C -0.00365(19) 0.5375(3) 0.4630(2) 0.0480(6) Uani 0.50 1 d P . .
N12 N -0.00365(19) 0.5375(3) 0.4630(2) 0.0480(6) Uani 0.50 1 d P . .


_geom_special_details            
; 
 The positional parameters of the hydrogen atoms were calculated under a 
 fixed C-H bond length of 1.00 A with sp2 configuration of the 
 bonding carbon atoms. In the refinement procedures, isotropic temperature
 factors with the magnitude of 1.2 fold to those of the equivalent
 temperature factors of the bonding carbon atoms were applied for hydrogen
 atoms.

 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
S1 C3 1.742(2) . ?
S1 C1 1.744(2) . ?
S2 C1 1.735(2) . ?
S2 C4 1.743(2) . ?
S3 C2 1.732(2) . ?
S3 C5 1.743(2) . ?
S4 C2 1.740(2) . ?
S4 C6 1.748(2) . ?
S5 C7B 1.717(12) . ?
S5 C3 1.740(2) . ?
S5 C7A 1.828(4) . ?
S6 C4 1.742(2) . ?
S6 C8A 1.758(5) . ?
S6 C8B 1.941(16) . ?
S7 C5 1.746(2) . ?
S7 C9 1.804(3) . ?
S8 C6 1.742(2) . ?
S8 C10 1.795(3) . ?
C1 C2 1.363(3) . ?
C3 C4 1.349(3) . ?
C5 C6 1.348(3) . ?
C7A C8A 1.519(9) . ?
C7A H7A 1.0000 . ?
C7A H7A0 1.0000 . ?
C8A H8A 1.0000 . ?
C8A H8A0 1.0000 . ?
C7B C8B 1.48(3) . ?
C7B H7B 1.0000 . ?
C7B H7B0 1.0000 . ?
C8B H8B 1.0000 . ?
C8B H8B0 1.0000 . ?
C9 C10 1.508(4) . ?
C9 H9 1.0000 . ?
C9 H9A 1.0000 . ?
C10 H10 1.0000 . ?
C10 H10A 1.0000 . ?
Cu1 C11 1.880(3) . ?
Cu1 C12 1.907(3) . ?
Cu1 N1 2.013(2) . ?
C11 N1 1.144(3) 2 ?
N1 C11 1.144(3) 2_545 ?
C12 N12 1.149(5) 3_566 ?
C12 C12 1.149(5) 3_566 ?

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 S1 C1 94.92(11) . . ?
C1 S2 C4 95.13(11) . . ?
C2 S3 C5 95.64(11) . . ?
C2 S4 C6 95.05(11) . . ?
C7B S5 C3 105.2(5) . . ?
C7B S5 C7A 28.4(6) . . ?
C3 S5 C7A 100.58(16) . . ?
C4 S6 C8A 100.88(17) . . ?
C4 S6 C8B 98.3(5) . . ?
C8A S6 C8B 22.5(6) . . ?
C5 S7 C9 102.10(12) . . ?
C6 S8 C10 100.21(13) . . ?
C2 C1 S2 123.86(19) . . ?
C2 C1 S1 121.00(18) . . ?
S2 C1 S1 115.15(13) . . ?
C1 C2 S3 120.74(18) . . ?
C1 C2 S4 123.99(18) . . ?
S3 C2 S4 115.26(13) . . ?
C4 C3 S5 128.84(19) . . ?
C4 C3 S1 117.20(18) . . ?
S5 C3 S1 113.95(14) . . ?
C3 C4 S6 128.77(19) . . ?
C3 C4 S2 117.01(18) . . ?
S6 C4 S2 114.21(14) . . ?
C6 C5 S3 116.74(18) . . ?
C6 C5 S7 129.62(19) . . ?
S3 C5 S7 113.64(14) . . ?
C5 C6 S8 127.50(19) . . ?
C5 C6 S4 117.28(18) . . ?
S8 C6 S4 115.22(14) . . ?
C8A C7A S5 114.4(4) . . ?
C8A C7A H7A 108.7 . . ?
S5 C7A H7A 108.7 . . ?
C8A C7A H7A0 108.7 . . ?
S5 C7A H7A0 108.7 . . ?
H7A C7A H7A0 107.6 . . ?
C7A C8A S6 114.0(4) . . ?
C7A C8A H8A 108.8 . . ?
S6 C8A H8A 108.8 . . ?
C7A C8A H8A0 108.8 . . ?
S6 C8A H8A0 108.8 . . ?
H8A C8A H8A0 107.7 . . ?
C8B C7B S5 111.3(15) . . ?
C8B C7B H7B 109.4 . . ?
S5 C7B H7B 109.4 . . ?
C8B C7B H7B0 109.4 . . ?
S5 C7B H7B0 109.4 . . ?
H7B C7B H7B0 108.0 . . ?
C7B C8B S6 119.4(13) . . ?
C7B C8B H8B 107.5 . . ?
S6 C8B H8B 107.5 . . ?
C7B C8B H8B0 107.5 . . ?
S6 C8B H8B0 107.5 . . ?
H8B C8B H8B0 107.0 . . ?
C10 C9 S7 114.26(19) . . ?
C10 C9 H9 108.7 . . ?
S7 C9 H9 108.7 . . ?
C10 C9 H9A 108.7 . . ?
S7 C9 H9A 108.7 . . ?
H9 C9 H9A 107.6 . . ?
C9 C10 S8 114.56(19) . . ?
C9 C10 H10 108.6 . . ?
S8 C10 H10 108.6 . . ?
C9 C10 H10A 108.6 . . ?
S8 C10 H10A 108.6 . . ?
H10 C10 H10A 107.6 . . ?
C11 Cu1 C12 138.82(12) . . ?
C11 Cu1 N1 118.60(11) . . ?
C12 Cu1 N1 102.37(11) . . ?
N1 C11 Cu1 175.1(2) 2 . ?
C11 N1 Cu1 159.6(2) 2_545 . ?
N12 C12 C12 0.0(4) 3_566 3_566 ?
N12 C12 Cu1 173.5(4) 3_566 . ?
C12 C12 Cu1 173.5(4) 3_566 . ?

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 S2 C1 C2 -172.3(2) . . . . ?
C4 S2 C1 S1 7.67(16) . . . . ?
C3 S1 C1 C2 172.7(2) . . . . ?
C3 S1 C1 S2 -7.29(16) . . . . ?
S2 C1 C2 S3 176.52(14) . . . . ?
S1 C1 C2 S3 -3.5(3) . . . . ?
S2 C1 C2 S4 -2.2(3) . . . . ?
S1 C1 C2 S4 177.81(14) . . . . ?
C5 S3 C2 C1 179.9(2) . . . . ?
C5 S3 C2 S4 -1.27(16) . . . . ?
C6 S4 C2 C1 -179.5(2) . . . . ?
C6 S4 C2 S3 1.70(17) . . . . ?
C7B S5 C3 C4 17.2(8) . . . . ?
C7A S5 C3 C4 -11.5(3) . . . . ?
C7B S5 C3 S1 -162.1(8) . . . . ?
C7A S5 C3 S1 169.1(3) . . . . ?
C1 S1 C3 C4 3.8(2) . . . . ?
C1 S1 C3 S5 -176.74(14) . . . . ?
S5 C3 C4 S6 2.4(4) . . . . ?
S1 C3 C4 S6 -178.26(15) . . . . ?
S5 C3 C4 S2 -178.42(15) . . . . ?
S1 C3 C4 S2 0.9(3) . . . . ?
C8A S6 C4 C3 -18.2(4) . . . . ?
C8B S6 C4 C3 4.6(8) . . . . ?
C8A S6 C4 S2 162.7(3) . . . . ?
C8B S6 C4 S2 -174.6(8) . . . . ?
C1 S2 C4 C3 -5.2(2) . . . . ?
C1 S2 C4 S6 174.13(14) . . . . ?
C2 S3 C5 C6 0.1(2) . . . . ?
C2 S3 C5 S7 -179.41(15) . . . . ?
C9 S7 C5 C6 -7.3(3) . . . . ?
C9 S7 C5 S3 172.20(15) . . . . ?
S3 C5 C6 S8 -178.46(16) . . . . ?
S7 C5 C6 S8 1.0(4) . . . . ?
S3 C5 C6 S4 1.1(3) . . . . ?
S7 C5 C6 S4 -179.48(16) . . . . ?
C10 S8 C6 C5 -19.8(3) . . . . ?
C10 S8 C6 S4 160.63(16) . . . . ?
C2 S4 C6 C5 -1.7(2) . . . . ?
C2 S4 C6 S8 177.93(16) . . . . ?
C7B S5 C7A C8A -58.2(10) . . . . ?
C3 S5 C7A C8A 44.2(5) . . . . ?
S5 C7A C8A S6 -70.1(7) . . . . ?
C4 S6 C8A C7A 50.9(5) . . . . ?
C8B S6 C8A C7A -34.6(13) . . . . ?
C3 S5 C7B C8B -48.5(17) . . . . ?
C7A S5 C7B C8B 35.6(14) . . . . ?
S5 C7B C8B S6 65(2) . . . . ?
C4 S6 C8B C7B -40(2) . . . . ?
C8A S6 C8B C7B 58.3(19) . . . . ?
C5 S7 C9 C10 40.2(2) . . . . ?
S7 C9 C10 S8 -68.8(3) . . . . ?
C6 S8 C10 C9 53.2(2) . . . . ?
C12 Cu1 C11 N1 164(3) . . . 2 ?
N1 Cu1 C11 N1 -10(3) . . . 2 ?
C11 Cu1 N1 C11 -152.8(6) . . . 2_545 ?
C12 Cu1 N1 C11 31.6(7) . . . 2_545 ?
C11 Cu1 C12 N12 -142(3) . . . 3_566 ?
N1 Cu1 C12 N12 32(3) . . . 3_566 ?
C11 Cu1 C12 C12 -142(3) . . . 3_566 ?
N1 Cu1 C12 C12 32(3) . . . 3_566 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.064

_exptl_crystal_preparation       'Magnetic properties, electronic property'
_exptl_crystal_recrystallization_method electrocrystallization
