3''-(2-Fluorobenzylidene)-4'-(2-fluorophenyl)-1'-methyldispiro[acenaphthylene-1,2'-pyrrolidine-3',1''-cyclopentane]-2,2''-dione
Chen, Gao-Zhi; Wei, Xiao-Yan; Wang, Yi; Ren, Lu-Qing; Li, Xiao-Kun; Acta Crystallographica Section E 69 (2013) o249–o250; doi:10.1107/S1600536812051550

data_2237371
_publ_section_title
;
 3''-(2-Fluorobenzylidene)-4'-(2-fluorophenyl)-1'-methyldispiro[acenaphthylene-1,2'-pyrrolidine-3',1''-cyclopentane]-2,2''-dione
;
_journal_coeditor_code           PK2458
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o249
_journal_page_last               o250
_journal_paper_doi               10.1107/S1600536812051550
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C33 H25 F2 N O2'
_chemical_formula_moiety         'C33 H25 F2 N O2'
_chemical_formula_sum            'C33 H25 F2 N O2'
_chemical_formula_weight         505.54
_chemical_name_systematic
;
3''-(2-Fluorobenzylidene)-4'-(2-fluorophenyl)-1'-methyldispiro[acenaphthylene-
1,2'-pyrrolidine-3',1''-cyclopentane]-2,2''-dione
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   17.728(13)
_cell_length_b                   12.272(9)
_cell_length_c                   12.094(8)
_cell_measurement_reflns_used    3224
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.933
_cell_measurement_theta_min      4.595
_cell_volume                     2631(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.1232
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12188
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.382
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0837P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                2072
_reflns_number_total             2500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2458.cif
_cod_data_source_block           I
_cod_database_code               2237371