#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/45/2004500.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004500
loop_
_publ_author_name
'Zhong, Z. J.'
'You, X.-Z.'
'Yu, K.'
_publ_section_title
;
 4,5-Dicyano-4',5'-ethylenedithiotetrathiafulvalene (CNET): a New
 Unsymmetrical TTF Derivative
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              449
_journal_page_last               451
_journal_paper_doi               10.1107/S0108270195009942
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H4 N2 S6'
_chemical_formula_weight         344
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                75.01(2)
_cell_angle_beta                 87.88(2)
_cell_angle_gamma                70.56(2)
_cell_formula_units_Z            2
_cell_length_a                   6.855(2)
_cell_length_b                   7.606(2)
_cell_length_c                   13.587(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295.0(15)
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      3.52
_cell_volume                     644.4(3)
_diffrn_measurement_device       R3m/E
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0112
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2831
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        <1.7
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.433
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2242
_refine_ls_R_factor_obs          0.0367
_refine_ls_shift/esd_max         0.071
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
w=1/[σ²(Fₒ+0.0001|Fₒ²|].{1-exp[-5(sinθ/λ)²]}
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0350
_reflns_number_observed          2242
_reflns_number_total             2773
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            hu1079.cif
_cod_data_source_block           hu1079a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '295(1.5)' was changed to
'295.0(15)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '295(1.5)' was changed to
'295.0(15)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=1/[\s^2^(F~o~+0.0001|F~o~^2^|].{1-exp[-5(sin\q/\l)^2^]}' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(F~o~+0.0001|F~o~^2^|].{1-exp[-5(sin\q/\l)^2^]}'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        644.3(3)
_cod_database_code               2004500
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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
S(1) .1076(1) -.1427(1) 1.3884(1) .041(1)
S(2) .5952(1) -.1049(1) 1.3180(1) .046(1)
S(3) -.0274(1) .0863(1) 1.1767(1) .037(1)
S(4) .3841(1) .1086(1) 1.1168(1) .034(1)
S(5) -.2257(1) .3177(1) .9555(1) .039(1)
S(6) .1808(1) .3495(1) .8836(1) .036(1)
N(1) -.5495(4) .5706(4) .7156(2) .054(1)
N(2) -.0050(4) .6262(4) .6095(2) .050(1)
C(1) .3162(4) -.1507(5) 1.4683(2) .040(1)
C(2) .5285(4) -.2472(4) 1.4340(2) .040(1)
C(3) .1778(4) -.0299(4) 1.2701(2) .029(1)
C(4) .3630(4) -.0176(4) 1.2432(2) .030(1)
C(5) .1232(4) .1653(4) 1.0797(2) .028(1)
C(6) .0395(4) .2638(4) .9848(2) .029(1)
C(7) -.2142(4) .4343(4) .8283(2) .030(1)
C(8) -.0297(4) .4493(3) .7953(2) .028(1)
C(9) -.3984(4) .5105(4) .7643(2) .035(1)
C(10) -.0095(4) .5468(4) .6923(2) .033(1)
H(1a) .2971(54) -.0160(38) 1.4708(26) .056(10)
H(1b) .2891(56) -.2164(49) 1.5363(21) .061(10)
H(2a) .5401(48) -.3718(37) 1.4229(24) .044(8)
H(2b) .6362(44) -.2577(47) 1.4845(22) .050(9)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) S(1) C(3) 99.30(10) yes
C(3) S(3) C(5) 95.50(10) yes
C(6) S(5) C(7) 94.20(10) yes
S(1) C(1) C(2) 113.3(2) yes
C(2) C(1) H(1a) 112.(2) no
C(2) C(1) H(1b) 113.7(18) no
S(2) C(2) C(1) 113.6(2) yes
C(1) C(2) H(2a) 111.3(19) no
C(1) C(2) H(2b) 109.3(18) no
S(1) C(3) S(3) 114.40(10) yes
S(3) C(3) C(4) 117.0(2) yes
S(2) C(4) C(3) 129.0(2) yes
S(3) C(5) S(4) 114.80(10) yes
S(4) C(5) C(6) 124.0(2) yes
S(5) C(6) C(5) 120.7(2) yes
S(5) C(7) C(8) 118.2(2) yes
C(8) C(7) C(9) 123.3(2) yes
S(6) C(8) C(10) 121.1(2) yes
N(1) C(9) C(7) 177.9(3) yes
C(2) S(2) C(4) 101.70(10) yes
C(4) S(4) C(5) 94.90(10) yes
C(6) S(6) C(8) 94.40(10) yes
S(1) C(1) H(1a) 108.(2) no
S(1) C(1) H(1b) 104.(2) no
H(1a) C(1) H(1b) 106.(3) no
S(2) C(2) H(2a) 107.5(18) no
S(2) C(2) H(2b) 102.3(19) no
H(2a) C(2) H(2b) 113.(3) no
S(1) C(3) C(4) 128.5(2) yes
S(2) C(4) S(4) 113.30(10) yes
S(4) C(4) C(3) 117.7(2) yes
S(3) C(5) C(6) 121.2(2) yes
S(5) C(6) S(6) 115.60(10) yes
S(6) C(6) C(5) 123.7(2) yes
S(5) C(7) C(9) 118.5(2) yes
S(6) C(8) C(7) 117.5(2) yes
C(7) C(8) C(10) 121.4(2) yes
N(2) C(10) C(8) 176.1(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(1) 1.802(3) yes
S(2) C(2) 1.805(3) yes
S(3) C(3) 1.759(2) yes
S(4) C(4) 1.765(2) yes
S(5) C(6) 1.761(3) yes
S(6) C(6) 1.764(2) yes
N(1) C(9) 1.140(4) yes
C(1) C(2) 1.513(4) yes
C(1) H(1b) 0.97(3) no
C(2) H(2b) 1.00(3) no
C(5) C(6) 1.350(3) yes
C(7) C(9) 1.421(3) yes
S(1) C(3) 1.749(2) yes
S(2) C(4) 1.754(2) yes
S(3) C(5) 1.752(2) yes
S(4) C(5) 1.755(2) yes
S(5) C(7) 1.740(2) yes
S(6) C(8) 1.739(2) yes
N(2) C(10) 1.137(3) yes
C(1) H(1a) 1.00(3) no
C(2) H(2a) 0.98(3) no
C(3) C(4) 1.334(4) yes
C(7) C(8) 1.357(4) yes
C(8) C(10) 1.429(3) yes
