An eccentric rod-like linear connection of two heterocycles: synthesis of pyridine <i>trans</i>-tetrafluoro-λ<sup>6</sup>-sulfanyl triazoles.
Das, Prajwalita; Niina, Kiyoteru; Hiromura, Tomoya; Tokunaga, Etsuko; Saito, Norimichi; Shibata, Norio; Chemical science 9 (2018) 4931–4936; doi:10.1039/c8sc01216d

data_1549410
_publ_section_title
;
 An eccentric rod-like linear connection of two heterocycles: synthesis of
 pyridine <i>trans</i>-tetrafluoro-\l<sup>6</sup>-sulfanyl triazoles.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              4931
_journal_page_last               4936
_journal_paper_doi               10.1039/c8sc01216d
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C20 H14 Br2 F4 N4 S'
_chemical_formula_sum            'C20 H14 Br2 F4 N4 S'
_chemical_formula_weight         578.22
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-02-12 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.291(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.5920(11)
_cell_length_b                   7.7321(7)
_cell_length_c                   21.336(3)
_cell_measurement_reflns_used    7222
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.10
_cell_volume                     2064.8(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15318
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.090
_exptl_absorpt_correction_T_max  0.441
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4685
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                3773
_reflns_number_total             4685
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8sc01216d2.cif
_cod_data_source_block           20171027SF4
_cod_depositor_comments
'Adding full bibliography for 1549409--1549410.cif.'
_cod_database_code               1549410