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_4309495
_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 H21.69 Nd O12.35 '
_chemical_formula_sum            'C12 H21.69 Nd O12.35'
_chemical_formula_weight         507.77
_chemical_name_systematic
;
[Nd(bta)(H2O)2]-4.35(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 14:12:24 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.333(19)
_cell_angle_beta                 80.33(3)
_cell_angle_gamma                73.76(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4735(7)
_cell_length_b                   10.8836(9)
_cell_length_c                   11.1301(2)
_cell_measurement_reflns_used    3041
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     886.94(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.0298
_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            3743
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    2.988
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             505
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         5.242
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3743
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0627P)^2^+7.7478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                3361
_reflns_number_total             3743
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic050453asi20050525_093545_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        886.93(19)
_cod_database_code               4309495