CF3 rotation in 3-(trifluoromethyl)phenanthrene. X-ray diffraction and ab initio electronic structure calculations.
Wang, Xianlong; Mallory, Frank B.; Mallory, Clelia W.; Beckmann, Peter A.; Rheingold, Arnold L.; Francl, Michelle M.; The journal of physical chemistry. A 110 (2006) 3954–3960; doi:10.1021/jp056662y

data_1505729
_publ_section_title
;
 CF3 rotation in 3-(trifluoromethyl)phenanthrene. X-ray diffraction and ab
 initio electronic structure calculations.
;
_journal_issue                   11
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              3954
_journal_page_last               3960
_journal_paper_doi               10.1021/jp056662y
_journal_volume                  110
_journal_year                    2006
_chemical_formula_sum            'C15 H9 F3'
_chemical_formula_weight         246.22
_chemical_name_systematic
;

  ?

;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1557(8)
_cell_length_b                   12.5428(9)
_cell_length_c                   8.0282(6)
_cell_measurement_temperature    213(2)
_cell_volume                     1113.85(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8419
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.9538
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.1200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                2141
_reflns_number_total             2623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp056662ysi20051116_095344.cif
_cod_data_source_block           beck14Opt
_cod_database_code               1505729