5,6-Dibromo-1<i>H</i>-indole-2,3-dione
Golen, James A.; Manke, David R.; IUCrData 2 (2017) x170355–; doi:10.1107/S2414314617003558

data_1545559
_publ_section_title
;
 5,6-Dibromo-1<i>H</i>-indole-2,3-dione
;
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170355
_journal_paper_doi               10.1107/S2414314617003558
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C8 H3 Br2 N O2'
_chemical_formula_moiety         'C8 H3 Br2 N O2'
_chemical_formula_sum            'C8 H3 Br2 N O2'
_chemical_formula_weight         304.93
_chemical_name_systematic
;
5,6-Dibromo-1<i>H</i>-indole-2,3-dione
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.078(4)
_cell_angle_beta                 93.481(5)
_cell_angle_gamma                101.484(4)
_cell_formula_units_Z            4
_cell_length_a                   7.1044(10)
_cell_length_b                   10.5317(15)
_cell_length_c                   12.2598(17)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      3.15
_cell_volume                     847.1(2)
_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
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23591
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.388
_diffrn_reflns_theta_min         2.951
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.528
_exptl_absorpt_correction_T_max  0.2590
_exptl_absorpt_correction_T_min  0.1468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.593
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3116
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.9509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                2728
_reflns_number_total             3116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4137sup1.cif
_cod_data_source_block           I
_cod_database_code               1545559
_cod_database_fobs_code          1545559
_shelx_estimated_absorpt_t_min   0.279
_shelx_estimated_absorpt_t_max   0.647
_shelx_hkl_checksum              8236
_shelx_res_checksum              95377