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_4325935
_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 N40 O28 Sm2, C6 H6 O2, 6(N O3), 11(H2 O)'
_chemical_formula_sum            'C66 H104 N46 O59 Sm2'
_chemical_formula_weight         2786.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.622(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.273(2)
_cell_length_b                   21.836(3)
_cell_length_c                   16.089(2)
_cell_measurement_temperature    223(2)
_cell_volume                     5255.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44619
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.8083
_exptl_absorpt_correction_T_min  0.7644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       prism
_exptl_crystal_F_000             2836
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.806
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         10110
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      5.020
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+11.6555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                8600
_reflns_number_total             10110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200902g_si_001_5.cif
_cod_data_source_block           complex05
_cod_original_cell_volume        5255.5(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4325935