Structural Elucidation of Sumanene and Generation of Its Benzylic Anions
Hidehiro Sakurai; Taro Daiko; Hiroyuki Sakane; Toru Amaya; Toshikazu Hirao; Journal of the American Chemical Society 127 (2005) 11580–11581; doi:10.1021/ja0518169

data_4111887
_publ_section_title
;
 Structural Elucidation of Sumanene and Generation of Its Benzylic Anions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11580
_journal_page_last               11581
_journal_paper_doi               10.1021/ja0518169
_journal_volume                  127
_journal_year                    2005
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_chemical_formula_sum            'C21 H12'
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_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.642(1)
_cell_length_b                   16.6424
_cell_length_c                   7.724(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      14.3
_cell_volume                     1852.7(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1063
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        2.47
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.65
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_coef       0.0000
_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   1.220
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     80
_refine_ls_number_reflns         493
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          -1.7910
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                493
_reflns_number_total             510
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja0518169si20050330_055356.cif
_cod_data_source_block           taro303
_cod_original_cell_volume        1852.6(5)
_cod_original_sg_symbol_H-M      'R 3 c '
_cod_original_formula_sum        'C21 H12 '
_cod_database_code               4111887