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_4128995
_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            'C39 H36 N12'
_chemical_formula_weight         672.80
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 98.8640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.1586(6)
_cell_length_b                   11.1026(2)
_cell_length_c                   14.8734(2)
_cell_measurement_reflns_used    9330
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.39
_cell_volume                     6715.49(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            81673
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9793
_exptl_absorpt_correction_T_min  0.9396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0786P)^2^+6.5181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                8652
_reflns_number_total             9783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b05566_si_005.cif
_cod_data_source_block           abd045_triazine_c2overc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4128995