4,6-Dichloro-1<i>H</i>-indole-2,3-dione
Mastrolia, Ronald J.; Golen, James A.; Manke, David R.; IUCrData 1 (2016) x160695–; doi:10.1107/S2414314616006957

data_1543254
_publ_section_title
;
 4,6-Dichloro-1<i>H</i>-indole-2,3-dione
;
_journal_coeditor_code           HB4042
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160695
_journal_paper_doi               10.1107/S2414314616006957
_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
;
4,6-Dichloro-1<i>H</i>-indole-2,3-dione
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.6253(19)
_cell_length_b                   7.1250(16)
_cell_length_c                   26.289(6)
_cell_measurement_reflns_used    8528
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.40
_cell_measurement_theta_min      3.36
_cell_volume                     1615.6(6)
_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      120.02
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Venture D8 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  0.0566
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13414
_diffrn_reflns_theta_full        68.250
_diffrn_reflns_theta_max         72.733
_diffrn_reflns_theta_min         3.362
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.924
_exptl_absorpt_correction_T_max  0.3859
_exptl_absorpt_correction_T_min  0.1903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.256
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1604
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0427P)^2^+2.2094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                1531
_reflns_number_total             1604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4042sup1.cif
_cod_data_source_block           I
_cod_database_code               1543254
_cod_database_fobs_code          1543254
_shelx_estimated_absorpt_t_min   0.276
_shelx_estimated_absorpt_t_max   0.544
_shelx_hkl_checksum              16618
_shelx_res_checksum              16247
_shelxl_version_number           2014/6