Highly Efficient Near-Infrared-Emitting Lanthanide(III) Complexes Formed by Heterogeneous Self-Assembly of AgI, LnIII, and Thiacalix[4]arene-p-tetrasulfonate in Aqueous Solution (LnIII= NdIII, YbIII)
Nobuhiko Iki; Shouichi Hiro-oka; Teppei Tanaka; Chizuko Kabuto; Hitoshi Hoshino; Inorganic Chemistry 51 (2012) 1648–1656; doi:10.1021/ic2019583

data_4328182
_publ_section_title
;
 Highly Efficient Near-Infrared-Emitting Lanthanide(III) Complexes Formed
 by Heterogeneous Self-Assembly of AgI, LnIII, and
 Thiacalix[4]arene-p-tetrasulfonate in Aqueous Solution (LnIII= NdIII,
 YbIII)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1648
_journal_page_last               1656
_journal_paper_doi               10.1021/ic2019583
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C72 H92 Ag4 N8 Na9 Nd O50 S16'
_chemical_formula_weight         3165.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                72.5520(10)
_cell_angle_beta                 85.3630(10)
_cell_angle_gamma                87.7210(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8384(15)
_cell_length_b                   13.7457(17)
_cell_length_c                   17.587(2)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.18
_cell_volume                     2720.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    sir2004
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30440
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  0.8551
_exptl_absorpt_correction_T_min  0.7281
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_description       prism
_exptl_crystal_F_000             1583
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.335
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         12178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+2.0408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                11705
_reflns_number_total             12178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2019583_si_002.cif
_cod_data_source_block           ag4nd1
_cod_database_code               4328182