Largest Discrete Supramolecular Architecture Based on a Lanthanide Ion: [Lanthanum(III)18{N,N‘-bis(2-pyridylmethyl)-N,N‘-1,2-ethanediylbis(d-alaninate)}18(H2O)36]18+
Omata, Kenji; Hoshi, Nagayasu; Kabuto, Kuninobu; Kabuto, Chizuko; Sasaki, Yoichi; Inorganic Chemistry 45 (2006) 5263–5265; doi:10.1021/ic0605625

data_4332616
_publ_section_title
;
 Largest Discrete Supramolecular Architecture Based on a Lanthanide Ion:
 [Lanthanum(III)18{N,N&#x2018;-bis(2-pyridylmethyl)-N,N&#x2018;-1,2-ethanediylbis(d-alaninate)}18(H2O)36]18+
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5263
_journal_page_last               5265
_journal_paper_doi               10.1021/ic0605625
_journal_volume                  45
_journal_year                    2006
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C360 H642 Cl18 La18 N72 O177 '
_chemical_formula_sum            'C360 H642 Cl18 La18 N72 O177'
_chemical_formula_weight         11949.86
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   43.6681(13)
_cell_length_b                   43.6681(13)
_cell_length_c                   28.6224(7)
_cell_measurement_reflns_used    44709
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     47268(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            196806
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             18162.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.061
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1888
_refine_ls_number_reflns         43337
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+148.1017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                42248
_reflns_number_total             43337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0605625sup1.cif
_cod_data_source_block           la18complex
_cod_original_sg_symbol_H-M      'R 3:H'
_cod_original_formula_sum        'C360 H642 Cl18 La18 N72 O177 '
_cod_database_code               4332616