Anion Dependent Self-Assembly of "Tetra-Decker" and "Triple-Decker" Luminescent Tb(III) Salen Complexes
Xiaoping Yang; Richard A. Jones; Journal of the American Chemical Society 127 (2005) 7686–7687; doi:10.1021/ja051292c

data_4111730
_publ_section_title
;
 Anion Dependent Self-Assembly of "Tetra-Decker" and "Triple-Decker"
 Luminescent Tb(III) Salen Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7686
_journal_page_last               7687
_journal_paper_doi               10.1021/ja051292c
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C97 H112 Br8 Cl N8 O31 Tb3'
_chemical_formula_weight         3037.42
_chemical_name_systematic
; 
 ? 
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.764(5)
_cell_length_b                   19.015(4)
_cell_length_c                   29.285(6)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    153(1)
_cell_volume                     12257(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_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  0.1168
_diffrn_reflns_av_sigmaI/netI    0.2264
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46587
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    4.412
_exptl_absorpt_correction_T_max  0.7856
_exptl_absorpt_correction_T_min  0.4277
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       Block
_exptl_crystal_F_000             5776
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         27837
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.2148
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.2178
_reflns_number_gt                12771
_reflns_number_total             27837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051292csi20050307_024303.cif
_cod_data_source_block           Tb3L4
_cod_original_cell_volume        12257(4)
_cod_database_code               4111730