Poly[[pentaaqua(μ~4~-pyridine-2,4,6-tricarboxylato)(μ~3~-pyridine-2,4,6-tricarboxylato)diterbium(III)] monohydrate]
Yu, Xiao-Ke; Zhu, Hong-Lin; Acta Crystallographica Section E 68 (2012) m1133–m1134; doi:10.1107/S1600536812032898

data_2235730
_publ_section_title
;
 Poly[[pentaaqua(\m~4~-pyridine-2,4,6-tricarboxylato)(\m~3~-pyridine-2,4,6-tricarboxylato)diterbium(III)]
 monohydrate]
;
_journal_coeditor_code           BG2463
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1133
_journal_page_last               m1134
_journal_paper_doi               10.1107/S1600536812032898
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Tb2 (C8 H2 N O6)2 (H2 O)5], H2 O'
_chemical_formula_moiety         'C16 H14 N2 O17 Tb2, H2 O'
_chemical_formula_sum            'C16 H16 N2 O18 Tb2'
_chemical_formula_weight         842.15
_chemical_name_systematic
;
Poly[[pentaaqua(\m~4~-pyridine-2,4,6-tricarboxylato)(\m~3~-pyridine-
2,4,6-tricarboxylato)diterbium(III)] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.426(4)
_cell_length_b                   6.9082(14)
_cell_length_c                   18.583(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2193.5(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20352
_diffrn_reflns_theta_full        27.32
_diffrn_reflns_theta_max         27.32
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    6.495
_exptl_absorpt_correction_T_max  0.128
_exptl_absorpt_correction_T_min  0.101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.066
_refine_diff_density_min         -1.335
_refine_ls_extinction_coef       0.00271(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+4.3115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                4764
_reflns_number_total             4912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2463.cif
_cod_data_source_block           I
_cod_original_cell_volume        2193.6(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235730
_cod_database_fobs_code          2235730