2,2',5,5'-Tetrakis(trifluoromethyl)biphenyl
Dillon, Keith B.; Zorina, Natalia V.; Yufit, Dmitry S.; Howard, Judith A. K.; Acta Crystallographica Section E 62 (2006) o104–o106; doi:10.1107/S1600536805040468

data_2207718
_publ_section_title
;
 2,2',5,5'-Tetrakis(trifluoromethyl)biphenyl
;
_journal_coeditor_code           AT6063
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o104
_journal_page_last               o106
_journal_paper_doi               10.1107/S1600536805040468
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H6 F12'
_chemical_formula_moiety         'C16 H6 F12'
_chemical_formula_sum            'C16 H6 F12'
_chemical_formula_weight         426.21
_chemical_name_systematic
;
2,2',5,5'-Tetrakis(trifluoromethyl)biphenyl
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                79.730(10)
_cell_angle_beta                 77.210(10)
_cell_angle_gamma                76.390(10)
_cell_formula_units_Z            4
_cell_length_a                   7.4296(2)
_cell_length_b                   14.3048(4)
_cell_length_c                   15.1315(4)
_cell_measurement_reflns_used    6646
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.16
_cell_volume                     1510.65(11)
_computing_cell_refinement       'SAINT-NT (Bruker, 1998)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14596
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         1.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         8297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.09P)^2^+0.6P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                6387
_reflns_number_total             8297
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at6063.cif
_cod_data_source_block           I
_cod_original_cell_volume        1510.60(10)
_cod_database_code               2207718
_cod_database_fobs_code          2207718