Syntheses, Structures, and Luminescent and Magnetic Properties of Novel Three-Dimensional Lanthanide Complexes with 1,3,5-Benzenetriacetate
Zheng-Hua Zhang; Taka-aki Okamura; Yasuchika Hasegawa; Hiroyuki Kawaguchi; Ling-Yan Kong; Wei-Yin Sun; Norikazu Ueyama; Inorganic Chemistry 44 (2005) 6219–6227; doi:10.1021/ic050453a

data_4309498
_publ_section_title
;
Syntheses, Structures, and Luminescent and Magnetic Properties of Novel
Three-Dimensional Lanthanide Complexes with 1,3,5-Benzenetriacetate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6219
_journal_page_last               6227
_journal_paper_doi               10.1021/ic050453a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C12 H13.62 O8.31 Tb '
_chemical_formula_sum            'C12 H13.31 O8.31 Tb'
_chemical_formula_weight         449.43
_chemical_name_systematic
; 
[Tb(bta)(H2O)]n-1.31n(H2O) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                106.54(3)
_cell_angle_beta                 105.28(3)
_cell_angle_gamma                100.62(3)
_cell_formula_units_Z            2
_cell_length_a                   7.673(3)
_cell_length_b                   9.661(3)
_cell_length_c                   10.533(4)
_cell_measurement_reflns_used    6486
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.1
_cell_volume                     693.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6871
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    5.142
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0262P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                2810
_reflns_number_total             3148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050453asi20050525_093545_4.cif
_cod_data_source_block           4
_cod_original_cell_volume        693.0(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4309498