Perfluorocyclobutyl-Linked Hexa-peri-hexabenzocoronene Networks
Bryan K. Spraul; S. Suresh; Sibylle Glaser; Dvora Perahia; John Ballato; Dennis W. Smith; Journal of the American Chemical Society 126 (2004) 12772–12773; doi:10.1021/ja046855j

data_4113027
_publ_section_title
;
 Perfluorocyclobutyl-Linked Hexa-peri-hexabenzocoronene Networks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12772
_journal_page_last               12773
_journal_paper_doi               10.1021/ja046855j
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C52 H24 F18 O6'
_chemical_formula_weight         1086.71
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.051(3)
_cell_length_b                   10.755(2)
_cell_length_c                   27.697(6)
_cell_measurement_temperature    301(2)
_cell_volume                     4781.2(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36428
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.9814
_exptl_absorpt_correction_T_min  0.9336
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0024(10)
_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   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         8423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1378P)^2^+3.3596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2374
_reflns_number_gt                6078
_reflns_number_total             8423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja046855jsi20040527_052311.cif
_cod_data_source_block           cd1419a
_cod_original_cell_volume        4781.2(17)
_cod_database_code               4113027