1,8-Bis(4-fluorophenyl)naphthalene
Feng, Jin-Wu; Han, Qing-Chuan; Acta Crystallographica Section E 67 (2011) o1595–; doi:10.1107/S1600536811020563

data_2230924
_publ_section_title
;
 1,8-Bis(4-fluorophenyl)naphthalene
;
_journal_coeditor_code           XU5229
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1595
_journal_paper_doi               10.1107/S1600536811020563
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H14 F2'
_chemical_formula_moiety         'C22 H14 F2'
_chemical_formula_sum            'C22 H14 F2'
_chemical_formula_weight         316.33
_chemical_name_systematic
;
1,8-Bis(4-fluorophenyl)naphthalene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.705(9)
_cell_angle_beta                 74.895(10)
_cell_angle_gamma                64.111(12)
_cell_formula_units_Z            2
_cell_length_a                   8.4086(11)
_cell_length_b                   9.6252(11)
_cell_length_c                   11.2618(13)
_cell_measurement_reflns_used    1771
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2311
_cell_measurement_theta_min      3.6251
_cell_volume                     788.81(19)
_computing_cell_refinement       'CrysAlis PRO CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5315
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                1543
_reflns_number_total             2885
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5229.cif
_cod_data_source_block           I
_cod_original_cell_volume        788.81(16)
_cod_database_code               2230924
_cod_database_fobs_code          2230924