5,5'-Bis[(2,2,2-trifluoroethoxy)methyl]-2,2'-bipyridine
Lu, Norman; Tu, Wen-Han; Chang, Wei-Hsuan; Wu, Zong-Wei; Su, Han-Chang; Acta Crystallographica Section E 67 (2011) o355–o356; doi:10.1107/S1600536811000730

data_2229044
_publ_section_title
;
 5,5'-Bis[(2,2,2-trifluoroethoxy)methyl]-2,2'-bipyridine
;
_journal_coeditor_code           FK2030
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o355
_journal_page_last               o356
_journal_paper_doi               10.1107/S1600536811000730
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H14 F6 N2 O2'
_chemical_formula_moiety         'C16 H14 F6 N2 O2'
_chemical_formula_sum            'C16 H14 F6 N2 O2'
_chemical_formula_weight         380.29
_chemical_name_systematic
;
5,5'-Bis[(2,2,2-trifluoroethoxy)methyl]-2,2'-bipyridine
;
_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                94.298(3)
_cell_angle_beta                 98.473(3)
_cell_angle_gamma                105.689(4)
_cell_formula_units_Z            1
_cell_length_a                   4.6573(2)
_cell_length_b                   5.6842(3)
_cell_length_c                   15.7273(8)
_cell_measurement_reflns_used    3201
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.64
_cell_volume                     393.57(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6627
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      1.53
_exptl_crystal_density_method    w/v
_exptl_crystal_description       prism
_exptl_crystal_F_000             194
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                1348
_reflns_number_total             1577
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fk2030.cif
_cod_data_source_block           I
_cod_database_code               2229044
_cod_database_fobs_code          2229044