data_2000728_molecule_0
loop_
_publ_author_name
'Bu, X.'
'Coppens, P.'
'Lederle, B.'
'Naughton, M. J.'
_publ_section_title
;
 Structure of (BEDT-TTF)~2~N(CN)~2~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1560
_journal_page_last               1561
_journal_volume                  48
_journal_year                    1992
_[local]_cod_src_chemical_formula_moiety '2(C10 H8 S8), C2 N3'
_[local]_cod_src_chemical_formula_structural '2(C10 H8 S8) (N3 C2 )'
_[local]_cod_src_chemical_formula_sum 'C22 H16 N3 S16'
_[local]_cod_src_chemical_name_systematic
;
Di[3,4;3',4'-bis(ethylenedithio)-2,2',5,5'-tetrathiafulvalenium]
Dicyanamide
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.7440(10)
_cell_length_b                   6.676(2)
_cell_length_c                   32.151(3)
_cell_measurement_temperature    293
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         30
_[local]_cod_src_refine_ls_R_factor_obs 0.077
_[local]_cod_src_refine_ls_wR_factor_obs 0.125
_chemical_formula_sum            'C10 S8'
_cod_data_source_file            cif_molecule_035.inp
_cod_data_source_block           2000728
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 54
_cod_molecule_is_polymer         no
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
C2 0.372000 0.043000 0.772700 0.021(8) ?
C5 0.391000 0.227000 0.706000 0.040(10) ?
C6 0.381000 0.039000 0.694000 0.040(10) ?
C9 0.356000 0.342000 0.627000 0.10(2) ?
S1 0.362400 0.161000 0.855800 0.049(3) ?
S3 0.368300 0.290000 0.758800 0.047(3) ?
S5 0.383200 0.089000 0.945700 0.051(3) ?
S7 0.399700 0.442000 0.674100 0.069(4) ?
C10 0.373000 0.159000 0.609000 0.08(2) ?
C1_1_545 0.363000 -0.011000 0.813000 0.040(10) ?
C3_1_545 0.382000 -0.011000 0.895000 0.040(10) ?
C4_1_545 0.380000 -0.205000 0.884000 0.040(10) ?
C7_1_545 0.370000 -0.129000 0.976000 0.040(10) ?
C8_1_545 0.425000 -0.307000 0.966000 0.060(10) ?
S2_1_545 0.371100 -0.260000 0.831800 0.047(3) ?
S4_1_545 0.367500 -0.131000 0.734700 0.043(3) ?
S6_1_545 0.394000 -0.412000 0.916100 0.092(5) ?
S8_1_545 0.391700 -0.057000 0.644600 0.049(3) ?
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
C2 C2 1_555 1 x,y,z 555 0 0 0 8 1
C5 C5 1_555 1 x,y,z 555 0 0 0 8 1
C6 C6 1_555 1 x,y,z 555 0 0 0 8 1
C9 C9 1_555 1 x,y,z 555 0 0 0 8 1
S1 S1 1_555 1 x,y,z 555 0 0 0 8 1
S3 S3 1_555 1 x,y,z 555 0 0 0 8 1
S5 S5 1_555 1 x,y,z 555 0 0 0 8 1
S7 S7 1_555 1 x,y,z 555 0 0 0 8 1
C10 C10 1_555 1 x,y,z 555 0 0 0 8 1
C1_1_545 C1 1_545 1 x,y,z 545 0 -1 0 8 1
C3_1_545 C3 1_545 1 x,y,z 545 0 -1 0 8 1
C4_1_545 C4 1_545 1 x,y,z 545 0 -1 0 8 1
C7_1_545 C7 1_545 1 x,y,z 545 0 -1 0 8 1
C8_1_545 C8 1_545 1 x,y,z 545 0 -1 0 8 1
S2_1_545 S2 1_545 1 x,y,z 545 0 -1 0 8 1
S4_1_545 S4 1_545 1 x,y,z 545 0 -1 0 8 1
S6_1_545 S6 1_545 1 x,y,z 545 0 -1 0 8 1
S8_1_545 S8 1_545 1 x,y,z 545 0 -1 0 8 1
data_2000728_molecule_1
loop_
_publ_author_name
'Bu, X.'
'Coppens, P.'
'Lederle, B.'
'Naughton, M. J.'
_publ_section_title
;
 Structure of (BEDT-TTF)~2~N(CN)~2~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1560
_journal_page_last               1561
_journal_volume                  48
_journal_year                    1992
_[local]_cod_src_chemical_formula_moiety '2(C10 H8 S8), C2 N3'
_[local]_cod_src_chemical_formula_structural '2(C10 H8 S8) (N3 C2 )'
_[local]_cod_src_chemical_formula_sum 'C22 H16 N3 S16'
_[local]_cod_src_chemical_name_systematic
;
Di[3,4;3',4'-bis(ethylenedithio)-2,2',5,5'-tetrathiafulvalenium]
Dicyanamide
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.7440(10)
_cell_length_b                   6.676(2)
_cell_length_c                   32.151(3)
_cell_measurement_temperature    293
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         30
_[local]_cod_src_refine_ls_R_factor_obs 0.077
_[local]_cod_src_refine_ls_wR_factor_obs 0.125
_chemical_formula_sum            'C2 N3'
_cod_data_source_file            cif_molecule_035.inp
_cod_data_source_block           2000728
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 54
_cod_molecule_is_polymer         no
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
N0 0.250000 0.500000 0.028000 0.22(4) ?
N1 0.339000 0.237000 0.049000 0.080(10) ?
C11 0.295000 0.364000 0.038000 0.040(10) ?
N1_2_555 0.161000 0.763000 0.049000 0.080(10) ?
C11_2_555 0.205000 0.636000 0.038000 0.040(10) ?
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
N0 N0 1_555 1 x,y,z 555 0 0 0 4 2
N1 N1 1_555 1 x,y,z 555 0 0 0 8 1
C11 C11 1_555 1 x,y,z 555 0 0 0 8 1
N1_2_555 N1 2_555 2 -x+1/2,-y,z 555 0 0 0 8 1
C11_2_555 C11 2_555 2 -x+1/2,-y,z 555 0 0 0 8 1
loop_
_cod_molecule_transform_label
_cod_molecule_transform_symop
N0 -x+1/2,-y,z
