<i>catena</i>-Poly[[[diaqua(6-carboxypyridine-2-carboxylato)terbium(III)]-μ-pyridine-2,6-dicarboxylato] tetrahydrate]
Hao, Lu-Jiang; Yu, Tong-Li; Acta Crystallographica Section E 63 (2007) m2182–m2183; doi:10.1107/S1600536807034629

data_2214841
_publ_section_title
;<i>catena</i>-Poly[[[diaqua(6-carboxypyridine-2-carboxylato)terbium(III)]-\m-pyridine-2,6-dicarboxylato]
 tetrahydrate]
;
_journal_coeditor_code           RK2026
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2182
_journal_page_last               m2183
_journal_paper_doi               10.1107/S1600536807034629
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Tb (C7 H3 N O4) (C7 H4 N O4) (H2 O)2] , 4H2 O'
_chemical_formula_moiety         'C14 H11 N2 O10 Tb , 4H2 O'
_chemical_formula_sum            'C14 H19 N2 O14 Tb'
_chemical_formula_weight         598.24
_chemical_name_systematic
;
catena-Poly[[[diaqua(6-carboxypyridine-2-carboxylato)terbium(III)]-\m-
pyridine-2,6-dicarboxylato] tetrahydrate]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0126(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9986(3)
_cell_length_b                   11.3819(2)
_cell_length_c                   12.8982(2)
_cell_measurement_reflns_used    3499
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      1.47
_cell_volume                     2010.08(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, Year?)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7168
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    3.595
_exptl_absorpt_correction_T_max  0.7150
_exptl_absorpt_correction_T_min  0.7150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.202
_refine_diff_density_min         -2.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0953P)^2^+13.066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                3237
_reflns_number_total             3499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2026.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214841
_cod_database_fobs_code          2214841