Hydrogen-bonded chains of rings linked by iodo–carbonyl interactions in 5-iodoisatin and hydrogen-bonded sheets in 7-trifluoromethylisatin
Garden, Simon J.; Pinto, Angelo C.; Wardell, James L.; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 62 (2006) o321–o323; doi:10.1107/S0108270106014284

data_2015389
_publ_section_title
;
 Hydrogen-bonded chains of rings linked by iodo--carbonyl interactions
 in 5-iodoisatin and hydrogen-bonded sheets in 7-trifluoromethylisatin
;
_journal_coeditor_code           SK3019
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o321
_journal_page_last               o323
_journal_paper_doi               10.1107/S0108270106014284
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H4 F3 N O2'
_chemical_formula_moiety         'C9 H4 F3 N O2'
_chemical_formula_sum            'C9 H4 F3 N O2'
_chemical_formula_weight         215.13
_chemical_name_common            7-trifluoromethylisatin
_chemical_name_systematic
;
7-trifluoromethyl-1H-indole-2,3-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.713(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1704(2)
_cell_length_b                   15.5609(11)
_cell_length_c                   10.5780(7)
_cell_measurement_reflns_used    1893
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.95
_cell_volume                     830.20(9)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9284
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0465P)^2^+0.3729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                1412
_reflns_number_total             1893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3019.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015389
_cod_database_fobs_code          2015389