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_4309496
_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 H22 O12.50 Sm '
_chemical_formula_sum            'C12 H22 O12.5 Sm'
_chemical_formula_weight         516.65
_chemical_name_systematic
; 
[Sm(bta)(H2O)2]-4.5(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_date             'Sat Feb 26 18:15:45 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.43(4)
_cell_angle_beta                 80.44(6)
_cell_angle_gamma                73.82(5)
_cell_formula_units_Z            2
_cell_length_a                   8.4310(11)
_cell_length_b                   10.841(2)
_cell_length_c                   11.11400(10)
_cell_measurement_reflns_used    2551
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     878.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3818
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         13.881
_refine_diff_density_min         -3.032
_refine_diff_density_rms         0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3818
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.1189
_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^)+(0.1524P)^2^+78.2504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2969
_refine_ls_wR_factor_ref         0.3095
_reflns_number_gt                2952
_reflns_number_total             3818
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic050453asi20050525_093545_2.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C12 H22 O12.50 Sm'
_cod_database_code               4309496