4,5,6,7-Tetrachloro-2-phenylisoindoline-1,3-dione
Li, Jian; Acta Crystallographica Section E 63 (2007) o3515–o3515; doi:10.1107/S1600536807034290

data_2214514
_publ_section_title
;
 4,5,6,7-Tetrachloro-2-phenylisoindoline-1,3-dione
;
_journal_coeditor_code           BI2206
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3515
_journal_page_last               o3515
_journal_paper_doi               10.1107/S1600536807034290
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H5 Cl4 N O2'
_chemical_formula_moiety         'C14 H5 Cl4 N O2'
_chemical_formula_sum            'C14 H5 Cl4 N O2'
_chemical_formula_weight         360.99
_chemical_name_systematic
;
4,5,6,7-Tetrachloro-2-phenylisoindoline-1,3-dione
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.854(5)
_cell_length_b                   6.780(2)
_cell_length_c                   24.749(8)
_cell_measurement_reflns_used    4222
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.42
_cell_volume                     2828.1(15)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11041
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.07P)^2^+0.5952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                2131
_reflns_number_total             2484
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2206.cif
_cod_data_source_block           I
_cod_original_cell_volume        2828.0(15)
_cod_database_code               2214514
_cod_database_fobs_code          2214514