Tetranaphthyleno[5,6-<i>bcd</i>:11,12-<i>b</i>'<i>c</i>'<i>d</i>':17,18-<i>b</i>''<i>c</i>''<i>d</i>'':23,24-<i>b</i>'''<i>c</i>'''<i>d</i>''']tetrafuran
Fouad, Farid; Bunge, Scott D.; Ellman, Brett D.; Twieg, Robert J.; Acta Crystallographica Section C 68 (2012) o465–o467; doi:10.1107/S0108270112040681

data_2018636
_publ_section_title
;
 Tetranaphthyleno[5,6-<i>bcd</i>:11,12-<i>b</i>'<i>c</i>'<i>d</i>':17,18-<i>b</i>''<i>c</i>''<i>d</i>'':23,24-<i>b</i>'''<i>c</i>'''<i>d</i>''']tetrafuran
;
_journal_coeditor_code           FN3112
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o465
_journal_page_last               o467
_journal_paper_doi               10.1107/S0108270112040681
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C40 H16 O4'
_chemical_formula_moiety         'C40 H16 O4'
_chemical_formula_sum            'C40 H16 O4'
_chemical_formula_weight         560.53
_chemical_name_systematic
;
Tetranaphthyleno[5,6-<i>bcd</i>:11,12-<i>b</i>'<i>c</i>'<i>d</i>':17,18-
<i>b</i>''<i>c</i>''<i>d</i>'':23,24-
<i>b</i>'''<i>c</i>'''<i>d</i>''']tetrafuran
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.746(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.592(3)
_cell_length_b                   4.3936(8)
_cell_length_c                   17.713(3)
_cell_measurement_reflns_used    1241
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.66
_cell_volume                     1192.1(4)
_computing_cell_refinement       'SAINT (Bruker 2007)'
_computing_data_collection       'APEX2 (Bruker 2007)'
_computing_data_reduction        'SAINT (Bruker 2007)'
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8923
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_correction_T_min  0.9628
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0461P)^2^+0.6737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                1466
_reflns_number_total             2117
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3112.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2018636
_cod_database_fobs_code          2018636