Acenapthene-2-spiro-5'-perhydrodipyrrolo[1,2-<i>a</i>;2',1'-<i>c</i>]pyrazine-6'-spiro-2''-acenapthene-1,1''-dione
S. Sugaleshini; D. Gayathri; D. Velmurugan; K. Ravikumar; A. R. Sureshbabu; Acta Crystallographica Section E 62 (2006) o2432–o2434; doi:10.1107/S1600536806017661

data_2209108
_publ_section_title
Acenapthene-2-spiro-5'-perhydrodipyrrolo[1,2-<i>a</i>;2',1'-<i>c</i>]pyrazine-6'-spiro-2''-acenapthene-1,1''-dione
_journal_coeditor_code           BT2082
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2432
_journal_page_last               o2434
_journal_paper_doi               10.1107/S1600536806017661
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C32 H26 N2 O2'
_chemical_formula_moiety         'C32 H26 N2 O2'
_chemical_formula_sum            'C32 H26 N2 O2'
_chemical_formula_weight         470.55
_chemical_name_systematic
;
Acenapthene-2-spiro-5'-perhydrodipyrrole[1,2-a;2',1'-c]pyrazine-6'-
spiro-2''-acenapthene-1,1''-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                109.4180(10)
_cell_angle_beta                 100.5840(10)
_cell_angle_gamma                102.4470(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8721(7)
_cell_length_b                   10.7042(8)
_cell_length_c                   14.2846(11)
_cell_measurement_reflns_used    2635
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.57
_cell_volume                     1200.38(16)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
PLATON (Spek, 1990)
;
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13844
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0680P)^2^+0.2170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                4621
_reflns_number_total             5468
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2082.cif
_cod_data_source_block           I
_cod_original_cell_volume        1200.37(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2209108
_cod_database_fobs_code          2209108