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_4325934
_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 H76 Cl2 N40 O28 Sm3, 5(N O3), 2Cl, 21(H2 O)'
_chemical_formula_sum            'C60 H118 Cl4 N45 O64 Sm3'
_chemical_formula_weight         3086.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.022(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.855(3)
_cell_length_b                   19.540(3)
_cell_length_c                   26.642(4)
_cell_measurement_temperature    223(2)
_cell_volume                     10065(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            85807
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    1.973
_exptl_absorpt_correction_T_max  0.7303
_exptl_absorpt_correction_T_min  0.6597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_description       prism
_exptl_crystal_F_000             6236
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         6.200
_refine_diff_density_min         -4.650
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1390
_refine_ls_number_reflns         19308
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.1002
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1399P)^2^+377.1508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2770
_refine_ls_wR_factor_ref         0.2814
_reflns_number_gt                16517
_reflns_number_total             19308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200902g_si_001_4.cif
_cod_data_source_block           complex04
_cod_original_cell_volume        10065(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4325934