Structure of δ-(BEDT-TTF)PF~6~
Bu, X.; Cisarova, I.; Coppens, P.; Acta Crystallographica Section C 48 (1992) 1558–1560; doi:10.1107/S0108270192005250

data_2000727
_publ_section_title
;
 Structure of \d-(BEDT-TTF)PF~6~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1558
_journal_page_last               1560
_journal_paper_doi               10.1107/S0108270192005250
_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
;
\d-[3,4;3',4'-bis(ethylenedithio)-2,2',5,5'-tetrathiafulvalenium]
hexafluorophosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.084(6)
_cell_angle_beta                 82.435(7)
_cell_angle_gamma                87.378(7)
_cell_formula_units_Z            2
_cell_length_a                   6.4253(6)
_cell_length_b                   10.7241(8)
_cell_length_c                   13.0490(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     886.10(13)
_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  0.017
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3418
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  .96
_exptl_absorpt_correction_T_min  .92
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.99
_exptl_crystal_description       needle
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         .71
_refine_diff_density_min         -.52
_refine_ls_abs_structure_details
;
;
_refine_ls_goodness_of_fit_obs   2.55
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1950
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.042
_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         0.054
_reflns_number_observed          1950
_reflns_number_total             3115
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1000.cif
_cod_data_source_block           one
_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
;
_cod_original_cell_volume        886.1(2)
_cod_database_code               2000727