Crystal structure of (1<i>E</i>,1'<i>E</i>)-1,1'-(pyridine-2,6-diyl)bis[<i>N</i>-(2,3,4,5,6-pentafluorophenyl)ethan-1-imine]
Boyle, Jenna; Breakfield, Catherine; Buck, Leah; McMahon, Catherine; Babbini, Dominic C.; Acta Crystallographica Section E 73 (2017) 954–956; doi:10.1107/S2056989017008040

data_2242172
_publ_section_title
;
 Crystal structure of
 (1<i>E</i>,1'<i>E</i>)-1,1'-(pyridine-2,6-diyl)bis[<i>N</i>-(2,3,4,5,6-pentafluorophenyl)ethan-1-imine]
;
_journal_coeditor_code           SU5374
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              954
_journal_page_last               956
_journal_paper_doi               10.1107/S2056989017008040
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C21 H9 F10 N3'
_chemical_formula_moiety         'C21 H9 F10 N3'
_chemical_formula_sum            'C21 H9 F10 N3'
_chemical_formula_weight         493.31
_chemical_name_systematic
(1<i>E</i>,1'<i>E</i>)-1,1'-(Pyridine-2,6-diyl)bis[<i>N</i>-(2,3,4,5,6-pentafluorophenyl)ethan-1-imine]
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 93.326(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.2713(6)
_cell_length_b                   35.792(5)
_cell_length_c                   5.9516(9)
_cell_measurement_reflns_used    5126
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      56.526
_cell_measurement_theta_min      4.552
_cell_volume                     908.3(2)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            13884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_min         2.276
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.7286
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.4768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                1989
_reflns_number_total             2277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5374sup1.cif
_cod_data_source_block           I
_cod_database_code               2242172
_cod_database_fobs_code          2242172
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.974
_shelx_hkl_checksum              58039
_shelx_res_checksum              96239