Bottom-up Synthesis and Thread-in-Bead Structures of Finite (n,0)-Zigzag Single-Wall Carbon Nanotubes
Shunpei Hitosugi; Takashi Yamasaki; Hiroyuki Isobe; Journal of the American Chemical Society 134 (2012) 12442–12445; doi:10.1021/ja305723j

data_4118445
_publ_contact_author             'Hiroyuki Isobe'
_publ_contact_author_email       isobe@m.tohoku.ac.jp
_publ_section_title
;
 Bottom-up Synthesis and Thread-in-Bead Structures of Finite (n,0)-Zigzag
 Single-Wall Carbon Nanotubes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12442
_journal_page_last               12445
_journal_paper_doi               10.1021/ja305723j
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C120 H136'
_chemical_formula_weight         1578.29
_chemical_name_systematic        '[4]cyclo-3,9-chrysenylene'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.789(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.762(4)
_cell_length_b                   29.058(4)
_cell_length_c                   23.261(3)
_cell_measurement_reflns_used    6269
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.05
_cell_measurement_theta_min      2.20
_cell_volume                     21039(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83569
_diffrn_reflns_theta_full        23.05
_diffrn_reflns_theta_max         23.05
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  0.9945
_exptl_absorpt_correction_T_min  0.9889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_description       plate
_exptl_crystal_F_000             6848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.778
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.504
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         14719
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.505
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_gt           0.1285
_refine_ls_shift/su_max          34.112
_refine_ls_shift/su_mean         0.151
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3642
_refine_ls_wR_factor_ref         0.3853
_reflns_number_gt                10075
_reflns_number_total             14719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja305723j_si_002.cif
_cod_data_source_block           4CC39
_cod_database_code               4118445