<i>catena</i>-Poly[[[diaquaterbium(III)]-μ-6-carboxynicotinato-μ-pyridine-2,5-dicarboxylato] dihydrate]
Li, Sheng; Zhang, Fu-Li; Wang, Shou-Bin; Bai, Hui-Ling; Acta Crystallographica Section E 65 (2009) m410–; doi:10.1107/S1600536809008824

data_2221269
_publ_section_title
;<i>catena</i>-Poly[[[diaquaterbium(III)]-\m-6-carboxynicotinato-\m-pyridine-2,5-dicarboxylato]
 dihydrate]
;
_journal_coeditor_code           BI2349
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m410
_journal_paper_doi               10.1107/S1600536809008824
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Tb (C7 H3 N O4) (C7 H4 N O4) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C14 H11 N2 O10 Tb, 2(H2 O)'
_chemical_formula_sum            'C14 H15 N2 O12 Tb'
_chemical_formula_weight         562.20
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquaterbium(III)]-\m-6-carboxynicotinato-\m-
pyridine-2,5-dicarboxylato] dihydrate]
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.107(2)
_cell_length_b                   15.107(2)
_cell_length_c                   14.8587(15)
_cell_measurement_reflns_used    3001
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      1.91
_cell_volume                     3391.1(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6901
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.246
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.511
_refine_diff_density_min         -1.168
_refine_ls_abs_structure_details 'Flack (1983), 1387 Freidel pairs'
_refine_ls_abs_structure_Flack   0.54(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0525
_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^)+(0.1007P)^2^+0.8682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                2886
_reflns_number_total             3001
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2349.cif
_cod_data_source_block           I
_cod_database_code               2221269
_cod_database_fobs_code          2221269