S-Functionalization of 3,5-bis(2-pyridyl)-1,2,4,6-thiatriazine: probing the effect of alkyl chain length in the development of tethered materials
Yutronkie, Nathan J.; Tami, Perrine; Singh, Simarpreet; Kleisath, Elizabeth; Gabidullin, Bulat M.; Davis, Rebecca; Brusso, Jaclyn L.; New J. Chem. 41 (2017) 2268–; doi:10.1039/C6NJ03721F

data_7056015
_publ_section_title
;
 S-Functionalization of 3,5-bis(2-pyridyl)-1,2,4,6-thiatriazine: probing
 the effect of alkyl chain length in the development of tethered materials
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              2268
_journal_paper_doi               10.1039/C6NJ03721F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C15 H13 N5 S'
_chemical_formula_weight         295.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-23 deposited with the CCDC.
2017-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.5890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4365(14)
_cell_length_b                   15.482(2)
_cell_length_c                   9.3960(12)
_cell_measurement_reflns_used    5455
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.47
_cell_volume                     1421.2(3)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17260
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         2.085
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0638P)^2^+0.2874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2936
_reflns_number_total             3627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03721f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7056015--7056016.cif.'
_cod_database_code               7056015
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_checksum              3484