Crystal structure of rac-cis-N-(2,4-dinitrophenyl)-3,4-diphenyl-5H- 1,2-oxathiol-5-amine 2-oxide, C~21~H~15~N~3~O~6~S, sultim and sultam structures - part 4
Fahrig, J.; Sieler, J.; Schulze, B.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 487–488; doi:

data_8102058
_publ_section_title
;
Crystal structure of rac-cis-N-(2,4-dinitrophenyl)-3,4-diphenyl-5H-
1,2-oxathiol-5-amine 2-oxide, C~21~H~15~N~3~O~6~S, sultim and sultam 
structures - part 4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              487
_journal_page_last               488
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C21 H15 N3 O6 S'
_chemical_formula_weight         437.42
_chemical_name_systematic
;
rac-cis-N-(2,4-dinitrophenyl)-3,4-diphenyl-5H-1,2-oxathiol-5-amine 2-oxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 93.998(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.624(3)
_cell_length_b                   8.446(3)
_cell_length_c                   23.756(8)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      42
_cell_measurement_theta_min      3
_cell_volume                     1926.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8480
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.9582
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         3721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1409P)^2^+5.2191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2279
_reflns_number_gt                3015
_reflns_number_total             3721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1890.cff
_cod_data_source_block           c2075
_cod_original_cell_volume        1926.2(12)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102058