Synthesis, Structure, and Aromaticity of a Hoop-Shaped Cyclic Benzenoid [10]Cyclophenacene
Eiichi Nakamura; Kazukuni Tahara; Yutaka Matsuo; Masaya Sawamura; Journal of the American Chemical Society 125 (2003) 2834–2835; doi:10.1021/ja029915z

data_4113552
_publ_contact_author             'Nakamura, Eiichi'
_publ_contact_author_email       nakamura@chem.s.u-tokyo.ac.jp
_publ_section_title
;
 Synthesis, Structure, and Aromaticity of a Hoop-Shaped Cyclic Benzenoid
 [10]Cyclophenacene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2834
_journal_page_last               2835
_journal_paper_doi               10.1021/ja029915z
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C133 H32 Cl2 N2'
_chemical_formula_weight         1728.64
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_type_scat_source
'D.Waasmaier&A.Kirfel,Acta Cryst.1995,A51, 416-431'
_cell_angle_alpha                90.000000(0)
_cell_angle_beta                 90.000000(0)
_cell_angle_gamma                90.000000(0)
_cell_formula_units_Z            8
_cell_length_a                   29.7502(4)
_cell_length_b                   24.2689(7)
_cell_length_c                   20.0769(7)
_cell_measurement_reflns_used    ??
_cell_measurement_temperature    298
_cell_measurement_theta_max      ??
_cell_measurement_theta_min      1
_cell_volume                     14495.6(7)
_computing_data_collection       'DIP Image plate'
_computing_data_reduction        maXus
_computing_molecular_graphics    maXus
_computing_publication_material  maXus
_computing_structure_refinement  maXus
_computing_structure_solution    maXus
_diffrn_measurement_device       'DIP Image plate'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.01000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.01000
_diffrn_radiation_type           xray
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12396
_diffrn_reflns_theta_max         24.72
_exptl_absorpt_coefficient_mu    1.63
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_meas      1.25
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.112
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     654
_refine_ls_number_reflns         4267
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.2759
_refine_ls_shift/esd_mean        0.0139
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          4267
_reflns_number_total             4939
_reflns_observed_criterion       refl_observed_if_I_>_3.00_sigma(I)
_cod_data_source_file            ja029915zsi20030120_105100_1.cif
_cod_data_source_block           C60(CN)Me5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'Unit' changed to 'unit'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'F d d 2 '
_cod_original_formula_sum        'C133 H32 N2 Cl2        '
_cod_database_code               4113552