7-Iodo-1<i>H</i>-indole-2,3-dione
Golen, James A.; Manke, David R.; IUCrData 1 (2016) x160412–; doi:10.1107/S2414314616004120

data_1542880
_publ_section_title
;
 7-Iodo-1<i>H</i>-indole-2,3-dione
;
_journal_coeditor_code           FF4004
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160412
_journal_paper_doi               10.1107/S2414314616004120
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C8 H4 I N O2'
_chemical_formula_moiety         'C8 H4 I N O2'
_chemical_formula_sum            'C8 H4 I N O2'
_chemical_formula_weight         273.02
_chemical_name_common
;
7-Iodoisatin
;
_chemical_name_systematic
;
7-Iodo-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                 92.325(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.0896(3)
_cell_length_b                   13.2139(10)
_cell_length_c                   15.1946(11)
_cell_measurement_reflns_used    7596
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.78
_cell_measurement_theta_min      4.44
_cell_volume                     820.43(10)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (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      295.85
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.996
_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  0.0612
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11737
_diffrn_reflns_theta_full        68.250
_diffrn_reflns_theta_max         68.096
_diffrn_reflns_theta_min         4.436
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    30.327
_exptl_absorpt_correction_T_max  0.1665
_exptl_absorpt_correction_T_min  0.0373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.210
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1479
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0197P)^2^+2.0314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                1321
_reflns_number_total             1479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff4004sup1.cif
_cod_data_source_block           I
_cod_database_code               1542880
_cod_database_fobs_code          1542880
_shelx_estimated_absorpt_t_min   0.065
_shelx_estimated_absorpt_t_max   0.195
_shelx_hkl_checksum              24404
_shelx_res_checksum              27961
_shelxl_version_number           2014/6