4'-[2-(Trifluoromethyl)phenyl]-2,2':6',2''-terpyridine
Ledwaba, Peter; Munro, Orde Q.; Stewart, Kirsty; Acta Crystallographica Section E 65 (2009) o376–o377; doi:10.1107/S1600536809002384

data_2220810
_publ_section_title
;
 4'-[2-(Trifluoromethyl)phenyl]-2,2':6',2''-terpyridine
;
_journal_coeditor_code           HG2469
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o376
_journal_page_last               o377
_journal_paper_doi               10.1107/S1600536809002384
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H14 F3 N3'
_chemical_formula_moiety         'C22 H14 F3 N3'
_chemical_formula_sum            'C22 H14 F3 N3'
_chemical_formula_weight         377.36
_chemical_melting_point          421.15
_chemical_name_common            4'-(o-CF~3~-Ph)-2,2':6',2''-trpy
_chemical_name_systematic
;
4'-[2-(Trifluoromethyl)phenyl]-2,2':6',2''-terpyridine
;
_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           SHELXL97
_cell_angle_alpha                75.64(2)
_cell_angle_beta                 74.03(4)
_cell_angle_gamma                72.93(4)
_cell_formula_units_Z            2
_cell_length_a                   7.767(5)
_cell_length_b                   10.923(3)
_cell_length_c                   11.748(3)
_cell_measurement_reflns_used    3155
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.4
_cell_volume                     900.7(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.4190
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2 CCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo)X-Ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3953
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_correction_T_min  0.9298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square planar'
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0902P)^2^+0.255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                2840
_reflns_number_total             3155
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2469.cif
_cod_data_source_block           I
_cod_original_cell_volume        900.8(7)
_cod_database_code               2220810
_cod_database_fobs_code          2220810