Anion-π and H-Bonding Interactions Supporting Encapsulation of [Ln(NO<sub>3</sub>)<sub>6/5</sub>]<sup>3-/2-</sup> (Ln = Nd, Er) with a Triazine-Based Ligand.
de Bettencourt-Dias, Ana; Beeler, Rose M.; Zimmerman, Joshua R.; Journal of the American Chemical Society 141 (2019) 15102–15110; doi:10.1021/jacs.9b05566

data_4128996
_publ_section_title
;
 Anion-\p and H-Bonding Interactions Supporting Encapsulation of
 [Ln(NO<sub>3</sub>)<sub>6/5</sub>]<sup>3-/2-</sup> (Ln = Nd, Er) with a
 Triazine-Based Ligand.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15102
_journal_page_last               15110
_journal_paper_doi               10.1021/jacs.9b05566
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C43 H42 N20 Nd O18'
_chemical_formula_weight         1271.21
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                94.3940(10)
_cell_angle_beta                 92.0770(10)
_cell_angle_gamma                95.1340(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1630(3)
_cell_length_b                   12.2694(3)
_cell_length_c                   17.6357(5)
_cell_measurement_reflns_used    28261
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      2.82
_cell_volume                     2611.10(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'APEX CCD detector'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51922
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.11
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.8653
_exptl_absorpt_correction_T_min  0.7998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.108
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         15069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+8.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                12163
_reflns_number_total             15069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b05566_si_002.cif
_cod_data_source_block           abd059_2_p-1_052809
_cod_database_code               4128996