4,5-Dicyano-4',5'-ethylenedithiotetrathiafulvalene (CNET): a New Unsymmetrical TTF Derivative
Zhong, Z. J.; You, X.-Z.; Yu, K.; Acta Crystallographica Section C 52 (1996) 449–451; doi:10.1107/S0108270195009942

data_2004500
_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       \q/2\q
_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/[\s^2^(F~o~+0.0001|F~o~^2^|].{1-exp[-5(sin\q/\l)^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