Alkyl-functionalization of 3,5-bis(2-pyridyl)-1,2,4,6-thiatriazine
Kleisath, Elizabeth; Yutronkie, Nathan J.; Korobkov, Ilia; Gabidullin, Bulat M.; Brusso, Jaclyn L.; New J. Chem. 40 (2016) 4472–; doi:10.1039/C5NJ02611C

data_7055336
_publ_section_title
;
 Alkyl-functionalization of 3,5-bis(2-pyridyl)-1,2,4,6-thiatriazine
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              4472
_journal_paper_doi               10.1039/C5NJ02611C
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C17 H17 F6 N5 O6 S3'
_chemical_formula_weight         597.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-04 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                96.902(19)
_cell_angle_beta                 108.004(18)
_cell_angle_gamma                107.987(17)
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_cell_length_b                   11.927(5)
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_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      2.21
_cell_volume                     1208.1(9)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega amd phi scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_max       19
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_diffrn_reflns_number            25311
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.352
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_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  0.7468
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick G.M. (2008). SADABS-2008/1, Bruker/Siemens 
Area Detector Absorption Correction Program.
Bruker AXS, Madison, Wisconsin, USA.
;
_exptl_crystal_colour            yellow
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_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0685
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+0.3525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1422
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_reflns_number_gt                6831
_reflns_number_total             9183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02611c2.cif
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_cod_depositor_comments
'Adding full bibliography for 7055334--7055337.cif.'
_cod_original_cell_volume        1208.1(8)
_cod_database_code               7055336
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              12256