Poly[[tetraaquatris(μ~3~-hexane-1,6-dicarboxylato)diterbium(III)] 0.25-hydrate]
Li, Fei-Fei; Zhang, Hui-Ju; Zhang, Li-Na; Acta Crystallographica Section E 67 (2011) m412–; doi:10.1107/S1600536811007719

data_2229799
_publ_section_title
;
 Poly[[tetraaquatris(\m~3~-hexane-1,6-dicarboxylato)diterbium(III)]
 0.25-hydrate]
;
_journal_coeditor_code           PV2390
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m412
_journal_paper_doi               10.1107/S1600536811007719
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Tb2 (C6 H8 O4)3 (H2 O)4], 0.25H2 O'
_chemical_formula_moiety         'C18 H32 O16 Tb2, 0.25(H2 O)'
_chemical_formula_sum            'C18 H32.5 O16.25 Tb2'
_chemical_formula_weight         826.78
_chemical_name_systematic
;
Poly[[tetraaquatris(\m~3~-hexane-1,6-dicarboxylato)diterbium(III)]
0.25-hydrate]
;
_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                 111.017(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.603(6)
_cell_length_b                   13.886(7)
_cell_length_c                   8.969(4)
_cell_measurement_reflns_used    5053
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.38
_cell_volume                     1348.9(11)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7908
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    5.272
_exptl_absorpt_correction_T_max  0.7785
_exptl_absorpt_correction_T_min  0.3523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             801
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.885
_refine_diff_density_min         -1.845
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2335
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0379P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                2008
_reflns_number_total             2335
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2390.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229799
_cod_database_fobs_code          2229799