Structure of {εpsilon}-(BEDT-TTF)PF~6~
Bu, X.; Cisarova, I.; Coppens, P.; Acta Crystallographica Section C 48 (1992) 1562–1563; doi:10.1107/S0108270192005274

data_2000729
_publ_section_title
;
 Structure of {\epsilon}-(BEDT-TTF)PF~6~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1562
_journal_page_last               1563
_journal_paper_doi               10.1107/S0108270192005274
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C10 H8 S8 1+, F6 P 1-'
_chemical_formula_structural     '(C10 H8 S8) (P F6)'
_chemical_formula_sum            'C10 H8 F6 P S8'
_chemical_formula_weight         529.65
_chemical_name_systematic
;
\e-[3,4;3',4'-bis(ethylenedithio)-2,2',5,5'-tetrathiafulvalenium]
hexafluorophosphate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.559(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5270(10)
_cell_length_b                   10.735(2)
_cell_length_c                   5.9233(6)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     889.9(2)
_computing_data_collection       'Enraf-Nonius CAD4 Software'
_computing_data_reduction        'Enraf-Nonius (1985) SDP'
_computing_molecular_graphics    'Nicolet X-ray products'
_computing_publication_material  'Enraf-Nonius SDP'
_computing_structure_refinement  'Enraf-Nonius SDP'
_computing_structure_solution    'Enraf-Nonius SDP'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1419
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  .82
_exptl_absorpt_correction_T_min  .56
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.98
_exptl_crystal_description       'chunky hexagon'
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .63
_refine_diff_density_min         -.37
_refine_ls_abs_structure_details
;
;
_refine_ls_goodness_of_fit_obs   6.4
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1013
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.082
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
     w=1/\s^2^(F);
     \s(F)=\s(F^2^)/2F;
     \s(F^2^)=[\s^2^~counting~+(0.02|F|^2^)^2^]^1/2^
;
_refine_ls_wR_factor_obs         0.114
_reflns_number_observed          1013
_reflns_number_total             1372
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1002.cif
_cod_data_source_block           epsilon-ETPF~6~
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-12

 Adding proper _atom_site_type_symbol and _atom_site_aniso_type_symbol data
 item values instead of the placeholder ones ('?').

 Antanas Vaitkus,
 2017-01-12

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        889.8(4)
_cod_database_code               2000729