6-Bromo-1<i>H</i>-indole-2,3-dione hemihydrate
Turbitt, John R.; Golen, James A.; Manke, David R.; IUCrData 1 (2016) x152434–; doi:10.1107/S2414314615024347

data_1542495
_publ_section_title
;
 6-Bromo-1<i>H</i>-indole-2,3-dione hemihydrate
;
_journal_coeditor_code           TK4001
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x152434
_journal_paper_doi               10.1107/S2414314615024347
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C8 H4 Br N O2, 0.5H2 O1'
_chemical_formula_moiety         'C8 H4 Br N O2, 0.5(H2 O1)'
_chemical_formula_sum            'C8 H5 Br N O2.5'
_chemical_formula_weight         235.04
_chemical_name_systematic
;
6-Bromo-1<i>H</i>-indole-2,3-dione hemihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.063(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.4556(11)
_cell_length_b                   12.9055(19)
_cell_length_c                   16.334(2)
_cell_measurement_reflns_used    6603
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      3.16
_cell_volume                     1565.5(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0499
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13613
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_min         3.157
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.210
_exptl_absorpt_correction_T_max  0.2590
_exptl_absorpt_correction_T_min  0.1924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014/4)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1429
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0315P)^2^+4.3923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                1253
_reflns_number_total             1429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542495.cif.'
_cod_original_formula_sum        'C8 H5 Br N O2.50'
_cod_database_code               1542495
_cod_database_fobs_code          1542495
_shelx_estimated_absorpt_t_min   0.422
_shelx_estimated_absorpt_t_max   0.624
_shelx_hkl_checksum              81448
_shelx_res_checksum              19483
_shelxl_version_number           2014/6