4-(4-Biphenyl)-2,3,5,6-tetrafluoropyridine, a new material for application in light-emitting diodes
Resel, Roland; Thurner, Philipp; Kahlert, Hartmut; Völlenkle, Horst; Winkler, Berthold; Müllner, Ruth; Stelzer, Franz; Tunega, Daniel; Leising, Günther; Acta Crystallographica Section C 55 (1999) 693–695; doi:10.1107/S0108270198015169

data_2008381
_publ_section_title
;
 4-(4-Biphenyl)-2,3,5,6-tetrafluoropyridine, a new material for
 application in light-emitting diodes
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              693
_journal_page_last               695
_journal_paper_doi               10.1107/S0108270198015169
_journal_volume                  55
_journal_year                    1999
_chemical_formula_structural     'C6 H5 - C6 H4 - C5 F4 N'
_chemical_formula_sum            'C17 H9 F4 N'
_chemical_formula_weight         303.25
_chemical_name_common            fluoropyridyl-biphenyl
_chemical_name_systematic
;
1-perfluoropyridyl-4-phenylbenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                91.876(2)
_cell_angle_beta                 101.7100(10)
_cell_angle_gamma                95.106(2)
_cell_formula_units_Z            2
_cell_length_a                   6.1418(2)
_cell_length_b                   7.53250(10)
_cell_length_c                   14.5931(5)
_cell_measurement_reflns_used    2011
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      1.46
_cell_volume                     657.55(3)
_computing_cell_refinement       'SMART (Siemens, 1996a)'
_computing_data_collection       'XSCANS (Siemens, 1996b) '
_computing_data_reduction        'SAINT (Siemens, 1996a) '
_computing_molecular_graphics    'SHELXTL (Siemens, 1995)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1995)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4231
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.321
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.189
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.039
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.167
_refine_ls_wR_factor_obs         0.135
_reflns_number_observed          2011
_reflns_number_total             2666
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1381.cif
_cod_data_source_block           totem
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008381