4,5,6,7-Tetrachloro-<i>N</i>-(2,3,4-trifluorophenyl)phthalimide
Zhang, Yin-Jun; Luo, Chen-Tao; Wang, Yu-Guang; Wang, Zhao; Acta Crystallographica Section E 67 (2011) o1604–; doi:10.1107/S1600536811020721

data_2230923
_publ_section_title
;
 4,5,6,7-Tetrachloro-<i>N</i>-(2,3,4-trifluorophenyl)phthalimide
;
_journal_coeditor_code           XU5228
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1604
_journal_paper_doi               10.1107/S1600536811020721
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H2 Cl4 F3 N O2'
_chemical_formula_moiety         'C14 H2 Cl4 F3 N O2'
_chemical_formula_sum            'C14 H2 Cl4 F3 N O2'
_chemical_formula_weight         414.97
_chemical_name_common
;
4,5,6,7-Tetrachloro-<i>N</i>-(2,3,4-trifluorophenyl)phthalimide
;
_chemical_name_systematic
;
4,5,6,7-Tetrachloro-2-(2,3,4-trifluorophenyl)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                95.777(9)
_cell_angle_beta                 94.514(17)
_cell_angle_gamma                98.839(12)
_cell_formula_units_Z            4
_cell_length_a                   6.7722(7)
_cell_length_b                   8.8052(12)
_cell_length_c                   24.493(3)
_cell_measurement_reflns_used    4943
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_cell_volume                     1429.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Saturn 724CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13490
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.9027
_exptl_absorpt_correction_T_min  0.8450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0384P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                4832
_reflns_number_total             6684
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5228.cif
_cod_data_source_block           I
_cod_original_cell_volume        1429.2(3)
_cod_database_code               2230923
_cod_database_fobs_code          2230923