1,5-Bis(2,3,4,5-tetrafluorobenzoyl)-1,5-diazacyclooctane
Dong, Jie; Tian, Lai-Jin; Qu, Yuan; Acta Crystallographica Section E 63 (2007) o4850–o4850; doi:10.1107/S1600536807060242

data_2216512
_publ_section_title
;
 1,5-Bis(2,3,4,5-tetrafluorobenzoyl)-1,5-diazacyclooctane
;
_journal_coeditor_code           HB2666
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4850
_journal_page_last               o4850
_journal_paper_doi               10.1107/S1600536807060242
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H14 F8 N2 O2'
_chemical_formula_moiety         'C20 H14 F8 N2 O2'
_chemical_formula_sum            'C20 H14 F8 N2 O2'
_chemical_formula_weight         466.33
_chemical_name_systematic
;
1,5-Bis(2,3,4,5-tetrafluorobenzoyl)-1,5-diazacyclooctane
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.8085(11)
_cell_length_b                   20.5518(16)
_cell_length_c                   12.7062(10)
_cell_measurement_reflns_used    7221
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.57
_cell_measurement_theta_min      2.33
_cell_volume                     3867.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w 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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27117
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+1.3460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                2837
_reflns_number_total             3805
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2666.cif
_cod_data_source_block           I
_cod_database_code               2216512
_cod_database_fobs_code          2216512