4-Bromo-1<i>H</i>-indole-2,3-dione
Huang, Haobo; Golen, James A.; Manke, David R.; IUCrData 1 (2016) x160007–; doi:10.1107/S2414314616000079

data_1542532
_publ_section_title
;
 4-Bromo-1<i>H</i>-indole-2,3-dione
;
_journal_coeditor_code           VM4004
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x160007
_journal_paper_doi               10.1107/S2414314616000079
_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        4-Bromo-1<i>H</i>-indole-2,3-dione
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 93.378(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3655(11)
_cell_length_b                   13.689(2)
_cell_length_c                   7.2866(12)
_cell_measurement_reflns_used    8354
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.98
_cell_volume                     733.4(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
;
<i>OLEX2</i> 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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0344
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12353
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.643
_diffrn_reflns_theta_min         2.976
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.552
_exptl_absorpt_correction_T_max  0.2594
_exptl_absorpt_correction_T_min  0.1736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1381
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0185
_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^)+(0.0276P)^2^+0.4818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                1285
_reflns_number_total             1381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4004sup1.cif
_cod_data_source_block           I
_cod_database_code               1542532
_cod_database_fobs_code          1542532
_shelx_estimated_absorpt_t_min   0.403
_shelx_estimated_absorpt_t_max   0.607
_shelx_hkl_checksum              95305
_shelx_res_checksum              3136
_shelxl_version_number           2014/6