Synthesis and Properties of [9]Cyclo-1,4-naphthylene: A π-Extended Carbon Nanoring
Akiko Yagi; Yasutomo Segawa; Kenichiro Itami; Journal of the American Chemical Society 134 (2012) 2962–2965; doi:10.1021/ja300001g

data_4117497
_publ_section_title
;
 Synthesis and Properties of [9]Cyclo-1,4-naphthylene: A \p-Extended
 Carbon Nanoring
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2962
_journal_page_last               2965
_journal_paper_doi               10.1021/ja300001g
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C32 H24 Br2 O2'
_chemical_formula_weight         600.33
_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                68.140(5)
_cell_angle_beta                 83.629(6)
_cell_angle_gamma                76.933(6)
_cell_formula_units_Z            2
_cell_length_a                   7.5571(11)
_cell_length_b                   12.8797(16)
_cell_length_c                   14.111(2)
_cell_measurement_reflns_used    3244
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.1121
_cell_volume                     1241.2(3)
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_molecular_graphics    ORTEP-III
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8344
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    3.295
_exptl_absorpt_correction_T_max  0.7341
_exptl_absorpt_correction_T_min  0.6378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       Block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                3509
_reflns_number_total             4263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja300001g_si_001_2.cif
_cod_data_source_block           compound2
_cod_database_code               4117497