3,4-Pyrazino-3',4'-ethylenedithio-2,2',5,5'-tetrathiafulvalenium Tetraiodothallate(III) Solvate (3:1) with 1,1,2-Trichloroethane, (PEDT‒TTF)~3~TlI~4~.TCE
Geiser, U.; Schlueter, J. A.; Kini, A. M.; Achenbach, C. A.; Komosa, A. S.; Williams, J. M.; Acta Crystallographica Section C 52 (1996) 159–162; doi:10.1107/S0108270195010079

data_2004442
_publ_section_title
;
 3,4-Pyrazino-3',4'-ethylenedithio-2,2',5,5'-tetrathiafulvalenium
 Tetraiodothallate(III) Solvate (3:1) with 1,1,2-Trichloroethane,
 (PEDT--TTF)~3~TlI~4~.TCE
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              159
_journal_page_last               162
_journal_paper_doi               10.1107/S0108270195010079
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C32 H21 Cl3 I4 N6 S18 Tl'
_chemical_formula_weight         1884.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 99.81(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.155(6)
_cell_length_b                   12.151(2)
_cell_length_c                   22.026(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      10.8
_cell_volume                     5315(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11311
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        '5% corrected'
_diffrn_standards_interval_count 58
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.24
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_description       'cut plate'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.5
_refine_diff_density_min         -1.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.77
_refine_ls_hydrogen_treatment    'H atoms not included'
_refine_ls_number_parameters     585
_refine_ls_number_reflns         5970
_refine_ls_R_factor_obs          0.070
_refine_ls_shift/esd_max         0.25
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          5970
_reflns_number_total             9354
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sz1040.cif
_cod_data_source_block           sz1040a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004442