Structure of ζ-(BEDT-TTF)~2~PF~6~.C~4~H~8~O~2~
Bu, X.; Cisarova, I.; Coppens, P.; Acta Crystallographica Section C 48 (1992) 1563–1565; doi:10.1107/S0108270192005286

data_2000730
_publ_section_title
;
 Structure of \z-(BEDT-TTF)~2~PF~6~.C~4~H~8~O~2~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1563
_journal_page_last               1565
_journal_paper_doi               10.1107/S0108270192005286
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '2(C10 H8 S8), F6 P , C4 H8 O'
_chemical_formula_structural     '2(C10 H8 S8) (P F6) (C4 H8 O)'
_chemical_formula_sum            'C24 H24 F6 O P S16'
_chemical_formula_weight         986.5
_chemical_name_systematic
;
\z-di[3,4;3',4'-bis(ethylenedithio)-2,2',5,5'-tetrathiafulvalenium]
hexafluorophosphate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.87(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2930(10)
_cell_length_b                   6.7030(10)
_cell_length_c                   33.020(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1834.5(6)
_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  0.044
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            5920
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.004
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         .13
_refine_diff_density_min         -.05
_refine_ls_abs_structure_details
;
;
_refine_ls_goodness_of_fit_obs   3.39
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1253
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.119
_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         0.141
_reflns_number_observed          1253
_reflns_number_total             5568
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1003.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        1832.0(10)
_cod_original_formula_sum        'C24 H24 O F6 P S16'
_cod_database_code               2000730