5,7-Dichloro-1<i>H</i>-indole-2,3-dione
Golen, James A.; Manke, David R.; IUCrData 1 (2016) x161510–; doi:10.1107/S2414314616015108

data_1544228
_publ_section_title
;
 5,7-Dichloro-1<i>H</i>-indole-2,3-dione
;
_journal_coeditor_code           SJ4060
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161510
_journal_paper_doi               10.1107/S2414314616015108
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C8 H3 Cl2 N O2'
_chemical_formula_moiety         'C8 H3 Cl2 N O2'
_chemical_formula_sum            'C8 H3 Cl2 N O2'
_chemical_formula_weight         216.01
_chemical_name_systematic
;
5,7-Dichloro-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
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.041(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0789(17)
_cell_length_b                   4.9866(8)
_cell_length_c                   15.049(2)
_cell_measurement_reflns_used    6137
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      70.40
_cell_measurement_theta_min      4.20
_cell_volume                     790.5(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> (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 0.997
_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  'HELIOS MX'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10168
_diffrn_reflns_theta_full        68.250
_diffrn_reflns_theta_max         70.345
_diffrn_reflns_theta_min         4.197
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.075
_exptl_absorpt_correction_T_max  0.4684
_exptl_absorpt_correction_T_min  0.2881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1496
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0359P)^2^+0.9613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                1356
_reflns_number_total             1496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4060sup1.cif
_cod_data_source_block           I
_cod_database_code               1544228
_cod_database_fobs_code          1544228
_shelx_estimated_absorpt_t_min   0.282
_shelx_estimated_absorpt_t_max   0.719
_shelx_hkl_checksum              22862
_shelx_res_checksum              8086
_shelxl_version_number           2014/6