Crystal structure of <i>N</i>,<i>N</i>'-bis(2,4-difluorobenzoyloxy)benzene-1,2:4,5-tetracarboximide
Fusco, Sandra; Tuzi, Angela; Centore, Roberto; Carella, Antonio; Acta Crystallographica Section E 74 (2018) 225–228; doi:10.1107/S2056989018001226

data_2242353
_publ_section_title
;
 Crystal structure of
 <i>N</i>,<i>N</i>'-bis(2,4-difluorobenzoyloxy)benzene-1,2:4,5-tetracarboximide
;
_journal_coeditor_code           FY2124
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              225
_journal_page_last               228
_journal_paper_doi               10.1107/S2056989018001226
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C24 H8 F4 N2 O8'
_chemical_formula_moiety         'C24 H8 F4 N2 O8'
_chemical_formula_sum            'C24 H8 F4 N2 O8'
_chemical_formula_weight         528.32
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(2,4-difluorobenzoyloxy)benzene-1,2:4,5-tetracarboximide
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 106.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.100(6)
_cell_length_b                   4.744(2)
_cell_length_c                   13.662(4)
_cell_measurement_reflns_used    85
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.373
_cell_measurement_theta_min      5.092
_cell_volume                     1060.8(7)
_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)
;
_computing_data_collection
;
<i>COLLECT</i> (Nonius, 1999)
;
_computing_data_reduction
;
EvalCCD (Duisenberg <i>et al.</i>, 2003)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method
;
CCD rotation images, thick slices
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         3.378
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2396
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0450P)^2^+0.4397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                1440
_reflns_number_total             2396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fy2124sup1.cif
_cod_data_source_block           I
_cod_database_code               2242353
_cod_database_fobs_code          2242353
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.999
_shelx_hkl_checksum              48800
_shelx_res_checksum              17778