5-Bromo-1<i>H</i>-indole-2,3-dione
Gurung, Sita; Golen, James A.; Manke, David R.; IUCrData 1 (2016) x160177–; doi:10.1107/S2414314616001772

data_1542519
_publ_section_title
;
 5-Bromo-1<i>H</i>-indole-2,3-dione
;
_journal_coeditor_code           FF4002
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160177
_journal_paper_doi               10.1107/S2414314616001772
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C8 H4 Br N O2'
_chemical_formula_moiety         'C8 H4 Br N O2'
_chemical_formula_sum            'C8 H4 Br N O2'
_chemical_formula_weight         226.03
_chemical_name_systematic
;
5-Bromo-1<i>H</i>-indole-2,3-dione
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1411(18)
_cell_length_b                   5.6851(4)
_cell_length_c                   5.1593(3)
_cell_measurement_reflns_used    5354
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      3.24
_cell_volume                     737.42(9)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8877
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.380
_diffrn_reflns_theta_min         3.241
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.521
_exptl_absorpt_correction_T_max  0.1480
_exptl_absorpt_correction_T_min  0.1085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.794
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1334
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0250
_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^)+1.6735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                1232
_reflns_number_total             1334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff4002sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542519.cif.'
_cod_database_code               1542519
_cod_database_fobs_code          1542519
_shelx_estimated_absorpt_t_min   0.405
_shelx_estimated_absorpt_t_max   0.608
_shelx_hkl_checksum              32265
_shelx_res_checksum              10669
_shelxl_version_number           2014/6