A Double Concave Hydrocarbon Buckycatcher
Andrzej Sygula; Frank R. Fronczek; Renata Sygula; Peter W. Rabideau; Marilyn M. Olmstead; Journal of the American Chemical Society 129 (2007) 3842–3843; doi:10.1021/ja070616p

data_4109279
_publ_section_title
;
 A Double Concave Hydrocarbon Buckycatcher
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3842
_journal_page_last               3843
_journal_paper_doi               10.1021/ja070616p
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         'C60 H28, C60, 2(C7 H8)'
_chemical_formula_sum            'C134 H44'
_chemical_formula_weight         1653.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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
_cell_angle_beta                 98.202(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7730(15)
_cell_length_b                   22.253(3)
_cell_length_c                   17.334(3)
_cell_measurement_reflns_used    6364
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.5
_cell_volume                     3731.2(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Nonius KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32524
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.4
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.43
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         7007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+4.3784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.157
_refine_ls_wR_factor_ref         0.178
_reflns_number_gt                4925
_reflns_number_total             7007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja070616psi20070127_024727.cif
_cod_data_source_block           sygula30
_cod_original_sg_symbol_H-M      'P 21/m '
_cod_database_code               4109279