4,4'-Bis(2,2,2-trifluoroethoxymethyl)-2,2'-bipyridine
Lu, Norman; Tu, Wen-Han; Wu, Zong-Wei; Wen, Yuh-Sheng; Liu, Ling-Kang; Acta Crystallographica Section C 66 (2010) o289–o291; doi:10.1107/S0108270110014356

data_2017674
_publ_section_title
;
 4,4'-Bis(2,2,2-trifluoroethoxymethyl)-2,2'-bipyridine
;
_journal_coeditor_code           GG3229
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o289
_journal_page_last               o291
_journal_paper_doi               10.1107/S0108270110014356
_journal_volume                  66
_journal_year                    2010
_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_melting_point          356
_chemical_name_systematic
;
4,4'-Bis(2,2,2-trifluoroethoxymethyl)-2,2'-bipyridine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.309(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9726(9)
_cell_length_b                   4.7485(3)
_cell_length_c                   14.1782(10)
_cell_measurement_reflns_used    2952
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      3.21
_cell_volume                     782.91(9)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5975
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      1.56
_exptl_crystal_density_method    w/v
_exptl_crystal_description       prism
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.234
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.3154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                1332
_reflns_number_total             1587
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3229.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-15
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_cod_database_code               2017674
_cod_database_fobs_code          2017674