New lanthanide-CB[6] coordination compounds: relationships between the crystal structure and luminescent properties.
da Silva, Fausthon F.; de Oliveira, Carlos A. F.; Falcão, Eduardo H L; Chojnacki, Jaroslaw; Neves, Jorge L.; Alves, S.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 5435–5442; doi:10.1039/c3dt52687a

data_7029350
_publ_section_title
;
 New lanthanide-CB[6] coordination compounds: relationships between the
 crystal structure and luminescent properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5435
_journal_page_last               5442
_journal_paper_doi               10.1039/c3dt52687a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C36 H60 N24 O24 Tb2 6+, 6(Cl -), 4(H2 O), O'
_chemical_formula_sum            'C36 H68 Cl6 N24 O29 Tb2'
_chemical_formula_weight         1831.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-09-04T12:58:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.728(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1719(2)
_cell_length_b                   19.6814(2)
_cell_length_c                   14.7268(2)
_cell_measurement_reflns_used    28968
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2691
_cell_measurement_theta_min      2.5507
_cell_volume                     3254.01(9)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'DIAMOND (Putz & Brandenburg, 2002)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0222753
_diffrn_orient_matrix_UB_12      -0.0277861
_diffrn_orient_matrix_UB_13      -0.032658
_diffrn_orient_matrix_UB_21      0.0122963
_diffrn_orient_matrix_UB_22      0.0178177
_diffrn_orient_matrix_UB_23      -0.036877
_diffrn_orient_matrix_UB_31      0.0578359
_diffrn_orient_matrix_UB_32      -0.0144768
_diffrn_orient_matrix_UB_33      0.0173156
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39814
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    2.504
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
  model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.2756
_exptl_crystal_size_min          0.2388
_refine_diff_density_max         1.614
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         5762
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+5.9442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                5278
_reflns_number_total             5762
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt52687a.txt
_cod_data_source_block           tb_cb_k
_cod_original_cell_volume        3254.00(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7029350
_publcif_datablock.id            {19281517-e351-45a9-9349-c1bb0b52dca7}