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_7056016
_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            'C36 H40 Cl4 N10 S2'
_chemical_formula_weight         818.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 122.227(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9919(12)
_cell_length_b                   14.2910(8)
_cell_length_c                   16.4594(16)
_cell_measurement_reflns_used    1992
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.54
_cell_volume                     3779.1(5)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7805
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.239
_diffrn_reflns_theta_max         25.239
_diffrn_reflns_theta_min         1.907
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       plate
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.715
_exptl_crystal_size_mid          0.441
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0872
_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^)+(0.1393P)^2^+7.7477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2195
_refine_ls_wR_factor_ref         0.2481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2241
_reflns_number_total             3374
_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               7056016
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.880
_shelx_res_checksum              38813