4,5,6,7-Tetrachloro-2-(2,2,2-trifluoroethyl)isoindoline-1,3-dione
Fu, Xian-Shu; Yu, Xiao-Ping; Wang, Wei-Min; Lin, Fang; Acta Crystallographica Section E 66 (2010) o1743–; doi:10.1107/S1600536810023019

data_2226738
_publ_section_title
;
 4,5,6,7-Tetrachloro-2-(2,2,2-trifluoroethyl)isoindoline-1,3-dione
;
_journal_coeditor_code           XU2778
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1743
_journal_paper_doi               10.1107/S1600536810023019
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H2 Cl4 F3 N O2'
_chemical_formula_moiety         'C10 H2 Cl4 F3 N O2'
_chemical_formula_sum            'C10 H2 Cl4 F3 N O2'
_chemical_formula_weight         366.93
_chemical_melting_point          477
_chemical_name_systematic
;
4,5,6,7-Tetrachloro-2-(2,2,2-trifluoroethyl)isoindoline-1,3-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.373(19)
_cell_angle_beta                 101.18(2)
_cell_angle_gamma                92.704(3)
_cell_formula_units_Z            2
_cell_length_a                   4.943(4)
_cell_length_b                   10.759(9)
_cell_length_c                   12.130(11)
_cell_measurement_reflns_used    2510
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.8
_cell_volume                     618.0(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5139
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.9428
_exptl_absorpt_correction_T_min  0.8262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.2268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                2033
_reflns_number_total             2126
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2778.cif
_cod_data_source_block           I
_cod_original_cell_volume        617.9(9)
_cod_database_code               2226738