Disordered Fluorine in 2-Fluorobiphenyl
Rajnikant; Watkin, D.; Tranter, G.; Acta Crystallographica Section C 51 (1995) 1452–1454; doi:10.1107/S0108270195000631

data_2003620
_publ_section_title
;
 Disordered Fluorine in 2-Fluorobiphenyl
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1452
_journal_page_last               1454
_journal_paper_doi               10.1107/S0108270195000631
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
' The material was supplied by Aldrich and recrystallized from toluene'
_chemical_formula_moiety         'C12 H8 F2'
_chemical_formula_sum            'C12 H8 F2'
_chemical_formula_weight         190.2
_space_group_IT_number           43
_space_group_name_Hall           'F -2d 2'
_space_group_name_H-M_alt        'F 2 d d'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F -2d 2'
_symmetry_space_group_name_H-M   'F 2 d d'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   5.894(3)
_cell_length_b                   12.954(1)
_cell_length_c                   23.602(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      0
_cell_volume                     1802.0(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1827
_diffrn_reflns_theta_max         72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 60
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       'thick rectangular plate'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.185
_refine_ls_extinction_coef       'secondary, 177.5'
_refine_ls_extinction_method     'Larson (1969)'
_refine_ls_goodness_of_fit_obs   0.85
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     65
_refine_ls_number_reflns         451
_refine_ls_R_factor_obs          0.04534
_refine_ls_shift/esd_max         0.13
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;w = [weight][1 - (\dF/6\sF)^2^]^2^, weighting
coefficients are 14.6, 8.40 and 10.6
;
_refine_ls_wR_factor_obs         0.06006
_reflns_number_observed          451
_reflns_number_total             480
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1225.cif
_cod_data_source_block           ab1225a
_cod_depositor_comments
;

    Adding symmetry operators
        x+1/2,-y+1/2,-z
        x+1/2,-y,-z+1/2
        x+1/2,y+1/2,z
        x+1/2,y,z+1/2
        x+1/4,-y+3/4,z+3/4
        x+1/4,y+3/4,-z+3/4
        x+3/4,-y+1/4,z+3/4
        x+3/4,-y+3/4,z+1/4
        x+3/4,y+1/4,-z+3/4
        x+3/4,y+3/4,-z+1/4
        x,-y+1/2,-z+1/2
        x,y+1/2,z+1/2
    to the list given in _symmetry_equiv_pos_as_xyz, because:

    a) Updated list of symmetry operators forms a full group of symmetry
       operators of spacegroup 'F 2 d d';

    b) Large crystal voids (up to 6.62 angstroms in diameter), which are
       found in the structure of previous revisions, have disappeared.

    Andrius Merkys
    2014-07-01

;
_cod_original_formula_sum        'C12 H9 F1'
_cod_database_code               2003620