Three trithiadiazepines and a trithiatriazepine
Jones, Ray; Acta Crystallographica Section C 70 (2014) 60–66; doi:10.1107/S2053229613033287

data_2019435
_publ_section_title
;
 Three trithiadiazepines and a trithiatriazepine
;
_journal_coeditor_code           QS3029
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              60
_journal_page_last               66
_journal_paper_doi               10.1107/S2053229613033287
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C2 H N3 O2 S3'
_chemical_formula_moiety         'C2 H N3 O2 S3'
_chemical_formula_sum            'C2 H N3 O2 S3'
_chemical_formula_weight         195.24
_chemical_melting_point          359
_chemical_name_systematic
;
6-Nitro-1,3,5,2,4-trithiadiazepine
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.794(9)
_cell_length_b                   11.696(7)
_cell_length_c                   12.854(8)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    293(2)
_cell_volume                     1322.1(18)
_computing_cell_refinement       'Nicolet R3m software'
_computing_data_collection       'Nicolet R3m software'
_computing_data_reduction        'Nicolet R3m software'
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), OLEX2 (Dolomanov <i>et al.</i>,
2009) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS83 (Sheldrick, 1983)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet R3m'
_diffrn_measurement_method       'Scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            881
_diffrn_reflns_theta_full        56.68
_diffrn_reflns_theta_max         56.68
_diffrn_reflns_theta_min         6.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.813
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.8800
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SHELXS83; Sheldrick, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                629
_reflns_number_total             881
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qs3029sup1.cif
_cod_data_source_block           I
_cod_database_code               2019435
_cod_database_fobs_code          2019435