Dielectric anisotropy of a homochiral rare-earth metal complex
Wang, Guo-Xi; Han, Guang-Fan; Ye, Qiong; Xiong, Ren-Gen; Akutagawa, Tomoyuki; Nakamura, Takayoshi; Chan, Philip Wai Hong; Huang, Songping D.; Dalton Transactions  (2008) 2527–2530; doi:10.1039/b719580j

data_7003787
_publ_section_title
;
 Dielectric anisotropy of a homochiral rare-earth metal complex
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2527
_journal_page_last               2530
_journal_paper_doi               10.1039/b719580j
_journal_year                    2008
_chemical_formula_sum            'C59 H49 N2 O6 Tb'
_chemical_formula_weight         1040.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 111.338(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.196(4)
_cell_length_b                   13.000(2)
_cell_length_c                   17.731(3)
_cell_measurement_temperature    298(2)
_cell_volume                     4980.2(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27271
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.7376
_exptl_absorpt_correction_T_min  0.6500
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.059(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         19091
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0647P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                13483
_reflns_number_total             19091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719580j.txt
_cod_data_source_block           homochiral
_cod_original_cell_volume        4980.1(16)
_cod_database_code               7003787