Synthesis and Ring Opening Reaction of Octaoctyl Substituted [2.2.2.2](2,7)-Fluorenophanetetraene by Photooxidation
Yu, Chin-Yang; Chen, Yu-Chi; Wang, Chao-Chi; New J. Chem.  (2017) –; doi:10.1039/C7NJ02735D

data_7056652
_publ_section_title
;
 Synthesis and Ring Opening Reaction of Octaoctyl Substituted
 [2.2.2.2](2,7)-Fluorenophanetetraene by Photooxidation
;
_journal_name_full               'New J. Chem.'
_journal_paper_doi               10.1039/C7NJ02735D
_journal_year                    2017
_chemical_formula_moiety         'C124 H168'
_chemical_formula_sum            'C124 H168'
_chemical_formula_weight         1658.58
_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
_audit_update_record
;
2017-06-16 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.972(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.301(2)
_cell_length_b                   18.6381(15)
_cell_length_c                   22.7995(16)
_cell_measurement_reflns_used    3916
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.34
_cell_measurement_theta_min      2.33
_cell_volume                     10631.0(14)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX2'
_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  0.1255
_diffrn_reflns_av_sigmaI/netI    0.3092
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48232
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_correction_T_min  0.9801
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         18247
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.3180
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.3416
_reflns_number_gt                4828
_reflns_number_total             18247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj02735d2.cif
_cod_data_source_block           17996
_cod_original_cell_volume        10631.2(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7056652