<i>anti</i>,<i>anti</i>-<i>N</i>-(2,6-Dimethyl-1,3,5-trithian-1-ylidene)-4-methylbenzenesulfonamide
Errington, William; Sparey, Tim J.; Taylor, Paul C.; Acta Crystallographica Section C 50 (1994) 1821–1823; doi:10.1107/S0108270194007110

data_2010190
_publ_section_title
<i>anti</i>,<i>anti</i>-<i>N</i>-(2,6-Dimethyl-1,3,5-trithian-1-ylidene)-4-methylbenzenesulfonamide
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1821
_journal_page_last               1823
_journal_paper_doi               10.1107/S0108270194007110
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H17 N O2 S4'
_chemical_formula_weight         335.51
_chemical_name_systematic
anti,anti-N-(2,6-dimethyl-1,3,5-trithian-1-ylidene)-4-methylbenzenesulfonamide
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                98.91(5)
_cell_angle_beta                 92.71(6)
_cell_angle_gamma                98.82(6)
_cell_formula_units_Z            2
_cell_length_a                   7.486(6)
_cell_length_b                   8.965(6)
_cell_length_c                   11.323(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     739.9(9)
_computing_cell_refinement       'Siemens R3m system'
_computing_data_collection       'Siemens R3m system'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      220(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2836
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2614
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0763P)^2^+0.3206P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1146
_refine_ls_wR_factor_obs         0.1076
_reflns_number_observed          2240
_reflns_number_total             2614
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            hr1035.cif
_cod_data_source_block           tstwo
_cod_database_code               2010190