2,9-Di-3-pentylanthra[1,9-<i>def</i>:6,5,10-<i>d</i>'<i>e</i>'<i>f</i>']diisoquinoline-1,3,8,10-tetrone
Maniukiewicz, Waldemar; Bojarska, Joanna; Olczak, Andrzej; Dobruchowska, Ewa; Wiatrowski, Michał; Acta Crystallographica Section E 66 (2010) o2570–o2571; doi:10.1107/S1600536810036275

data_2227349
_publ_section_title
;
 2,9-Di-3-pentylanthra[1,9-<i>def</i>:6,5,10-<i>d</i>'<i>e</i>'<i>f</i>']diisoquinoline-1,3,8,10-tetrone
;
_journal_coeditor_code           CV2759
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2570
_journal_page_last               o2571
_journal_paper_doi               10.1107/S1600536810036275
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C34 H30 N2 O4'
_chemical_formula_moiety         'C34 H30 N2 O4'
_chemical_formula_sum            'C34 H30 N2 O4'
_chemical_formula_weight         530.60
_chemical_name_systematic
;
2,9-Di-3-pentylanthra[1,9-<i>def</i>:6,5,10-<i>d</i>'<i>e</i>'<i>f</i>']
diisoquinoline-1,3,8,10-tetrone
;
_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                 100.562(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.009(4)
_cell_length_b                   7.5035(10)
_cell_length_c                   21.248(3)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.42
_cell_volume                     5330.3(12)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            85917
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         9351
_refine_ls_number_restraints     871
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0469P)^2^+6.5326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                6350
_reflns_number_total             9351
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2759.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227349
_cod_database_fobs_code          2227349