Three new fluorinated <i>N</i>-phenyl-substituted pentacyclic ethanoanthracenedicarboximides
Schwarzer, Anke; Weber, Edwin; Acta Crystallographica Section C 67 (2011) o457–o460; doi:10.1107/S0108270111042454

data_2018271
_publ_section_title
;
 Three new fluorinated <i>N</i>-phenyl-substituted pentacyclic
 ethanoanthracenedicarboximides
;
_journal_coeditor_code           EG3076
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o457
_journal_page_last               o460
_journal_paper_doi               10.1107/S0108270111042454
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H15 F2 N O2'
_chemical_formula_moiety         'C24 H15 F2 N O2'
_chemical_formula_sum            'C24 H15 F2 N O2'
_chemical_formula_weight         387.37
_chemical_name_systematic
<i>N</i>-(3,5-Difluorophenyl)-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboximide
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.852(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.229(2)
_cell_length_b                   11.7659(13)
_cell_length_c                   8.1599(10)
_cell_measurement_reflns_used    5782
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.42
_cell_measurement_theta_min      2.24
_cell_volume                     1743.9(3)
_computing_cell_refinement       'SMART (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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16554
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       splitter
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0539
_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
'calc w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+2.9969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                2714
_reflns_number_total             3043
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3076.cif
_cod_data_source_block           IIa
_cod_original_cell_volume        1743.9(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018271
_cod_database_fobs_code          2018271