Novel Supramolecular Assemblies Based on Coordination of Samarium Cation to Cucurbit[5]uril
Kai Chen; Li-Li Liang; Yun-Qian Zhang; Qian-Jiang Zhu; Sai-Feng Xue; Zhu Tao; Inorganic Chemistry 50 (2011) 7754–7760; doi:10.1021/ic200902g

data_4325932
_publ_section_title
;
 Novel Supramolecular Assemblies Based on Coordination of Samarium Cation
 to Cucurbit[5]uril
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7754
_journal_page_last               7760
_journal_paper_doi               10.1021/ic200902g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C60 H80 Cl2 N40 O30 Sm3, 7Cl, 35(H2 O)'
_chemical_formula_sum            'C60 H140 Cl9 N40 O65 Sm3'
_chemical_formula_weight         3232.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                95.933(3)
_cell_angle_beta                 96.422(3)
_cell_angle_gamma                118.848(3)
_cell_formula_units_Z            2
_cell_length_a                   13.955(4)
_cell_length_b                   14.408(4)
_cell_length_c                   34.004(10)
_cell_measurement_temperature    223(2)
_cell_volume                     5853(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            39633
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.61
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.6407
_exptl_absorpt_correction_T_min  0.5781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       block
_exptl_crystal_F_000             3278
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
;
_refine_diff_density_max         1.410
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         19989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                14492
_reflns_number_total             19989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200902g_si_001_2.cif
_cod_data_source_block           complex02
_cod_database_code               4325932