The structure of the first stable monosubstituted sulfur diimide
Jones, Ray; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615008645

data_2019946
_publ_section_title
;
 The structure of the first stable monosubstituted sulfur diimide
;
_journal_coeditor_code           QS3045
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615008645
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C7 H8 N2 S2'
_chemical_formula_moiety         'C7 H8 N2 S2'
_chemical_formula_sum            'C7 H8 N2 S2'
_chemical_formula_weight         184.27
_chemical_name_common
;
(Imino-\l^4^-sulfanylidene)[(4-methylphenyl)sulfanyl]amine
;
_chemical_name_systematic
;
4-(4-Methylphenyl)-1,3-diaza-2,4-dithiabuta-1,2-diene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2230(10)
_cell_length_b                   7.178(2)
_cell_length_c                   19.732(5)
_cell_measurement_temperature    293(2)
_cell_volume                     881.4(4)
_computing_cell_refinement       'Nicolet software'
_computing_data_collection       'Nicolet software'
_computing_data_reduction        'Nicolet software'
_computing_molecular_graphics
'Mercury (Macrae et al., 2008) and OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2015)'
_computing_structure_refinement
'SHELXTL83 (Sheldrick, 1983) and SHELXL2013 (Sheldrick, 2015)'
_computing_structure_solution
'SHELXTL83 (Sheldrick, 1983) and SHELXLE (H\"ubschle et al., 2011)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.670
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'scintillation diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         56.994
_diffrn_reflns_theta_min         4.481
_exptl_absorpt_coefficient_mu    4.956
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi scans'
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.147
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit.
;
_refine_ls_abs_structure_Flack   0.20(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         647
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0110P)^2^+1.0000sin\q] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                603
_reflns_number_total             647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3045sup1.cif
_cod_data_source_block           I
_cod_database_code               2019946
_shelx_estimated_absorpt_t_min   0.276
_shelx_estimated_absorpt_t_max   0.790
_shelx_hkl_checksum              39029
_shelx_res_checksum              1475
_shelxl_version_number           2.013
_cod_database_fobs_code 2019946