Experimental electron density of sumanene, a bowl-shaped fullerene fragment; comparison with the related corannulene hydrocarbon.
Mebs, Stefan; Weber, Manuela; Luger, Peter; Schmidt, Bernd M.; Sakurai, Hidehiro; Higashibayashi, Shuhei; Onogi, Satoru; Lentz, Dieter; Organic & biomolecular chemistry 10 (2012) 2218–2222; doi:10.1039/c2ob07040e

data_7152238
_publ_section_title
;
 Experimental electron density of sumanene, a bowl-shaped fullerene
 fragment; comparison with the related corannulene hydrocarbon.
;
_journal_issue                   11
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2218
_journal_page_last               2222
_journal_paper_doi               10.1039/c2ob07040e
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         'C21 H12'
_chemical_formula_sum            'C21 H12'
_chemical_formula_weight         264.31
_chemical_name_common            sumanene
_chemical_name_systematic
;
sumanene
;
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_update_record
;
2011-06-28 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.5754(5)
_cell_length_b                   16.5754(5)
_cell_length_c                   7.5796(5)
_cell_measurement_reflns_used    1005
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.0
_cell_measurement_theta_min      4.6
_cell_volume                     1803.45(14)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004-2009)'
_computing_data_collection       'SMART (Bruker-AXS, 2004-2009)'
_computing_data_reduction        'SORTAV (R.H. Blessing, 1987)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker 1K CCD detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81481
_diffrn_reflns_theta_full        67.37
_diffrn_reflns_theta_max         67.37
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas_temp 100
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         6459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.022
_refine_ls_R_Fsqd_factor         0.036
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                6996
_reflns_number_total             6996
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            c2ob07040e.txt
_cod_data_source_block           SUMA
_cod_original_sg_symbol_Hall     'R3 -2"c'
_cod_original_sg_symbol_H-M      'R 3c'
_cod_database_code               7152238