2-(2,4-Dibromophenylamino)-7-nitrobenzisoselenazol-3-one
Dupont, Léon; Messali, Mouslim; Christiaens, Léon; Evrard, Guy; Acta Crystallographica Section E 58 (2002) o828–o830; doi:10.1107/S1600536802011716

data_2201475
_publ_section_title
;
 2-(2,4-Dibromophenylamino)-7-nitrobenzisoselenazol-3-one
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o828
_journal_page_last               o830
_journal_paper_doi               10.1107/S1600536802011716
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C13 H7 Br2 N3 O3 Se1'
_chemical_formula_moiety         'C13 H7 Br2 N3 O3 Se1'
_chemical_formula_structural     'C13 H7 BR2 N3 O3 Se1'
_chemical_formula_sum            'C13 H7 Br2 N3 O3 Se'
_chemical_formula_weight         492.00
_chemical_name_systematic
;
2-(2,4-Dibromophenylamino)-7-nitrobenzisoselenazol-3-one
;
_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                   13.8685(10)
_cell_length_b                   8.6075(10)
_cell_length_c                   25.233(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42
_cell_measurement_theta_min      30
_cell_volume                     3012.1(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and MERCURY 1.1 (Bruno et al., 2002)
;
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3587
_diffrn_reflns_theta_full        74.21
_diffrn_reflns_theta_max         74.21
_diffrn_reflns_theta_min         3.50
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.748
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3075
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0307P)^2^+4.0625P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2634
_reflns_number_total             3075
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6034.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C13 H7 Br2 N3 O3 Se1'
_cod_database_code               2201475
_cod_database_fobs_code          2201475