Molecular containers with a dynamic orifice: open-cage fullerenes capable of encapsulating either H2O or H2 under mild conditions
Yu, Yuming; Shi, Lijun; Yang, Dazhi; Gan, Liangbing; Chemical Science 4 (2013) 814–; doi:10.1039/c2sc21760k

data_1514419
_publ_section_title
;
 Molecular containers with a dynamic orifice: open-cage fullerenes capable
 of encapsulating either H2O or H2 under mild conditions
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              814
_journal_paper_doi               10.1039/c2sc21760k
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C67 H6 Cl6 I N O5'
_chemical_formula_weight         1244.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.32(3)
_cell_angle_beta                 82.27(3)
_cell_angle_gamma                68.22(3)
_cell_formula_units_Z            2
_cell_length_a                   12.754(3)
_cell_length_b                   12.843(3)
_cell_length_c                   14.630(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2174.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1181
_diffrn_reflns_av_sigmaI/netI    0.1329
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19429
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.7053
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.622
_refine_diff_density_min         -2.234
_refine_diff_density_rms         0.323
_refine_ls_extinction_coef       0.0000(14)
_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   2.223
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         9832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.223
_refine_ls_R_factor_all          0.2178
_refine_ls_R_factor_gt           0.1914
_refine_ls_shift/su_max          1.239
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4383
_refine_ls_wR_factor_ref         0.4514
_reflns_number_gt                7173
_reflns_number_total             9832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21760k.txt
_cod_data_source_block           b
_cod_original_cell_volume        2174.6(8)
_cod_database_code               1514419