<i>catena</i>-Poly[[[diaqua[3-(pyridin-4-yl)benzoato-κ^2^<i>O</i>,<i>O</i>']terbium(III)]-bis[μ-3-(pyridin-4-yl)benzoato-κ^2^<i>O</i>:<i>O</i>']] monohydrate]
Wang, Hai-Rong; Xia, Chao-Hui; Li, Guo-Ting; Acta Crystallographica Section C 68 (2012) m303–m305; doi:10.1107/S0108270112040310

data_2018649
_publ_section_title
;
 <i>catena</i>-Poly[[[diaqua[3-(pyridin-4-yl)benzoato-\k^2^<i>O</i>,<i>O</i>']terbium(III)]-bis[\m-3-(pyridin-4-yl)benzoato-\k^2^<i>O</i>:<i>O</i>']]
 monohydrate]
;
_journal_coeditor_code           QS3018
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m303
_journal_page_last               m305
_journal_paper_doi               10.1107/S0108270112040310
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Tb (C12 H8 N O2)3 (H2 O)2] , H2 O'
_chemical_formula_moiety         'C36 H28 N3 O8 Tb, H2 O'
_chemical_formula_sum            'C36 H30 N3 O9 Tb'
_chemical_formula_weight         807.55
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaqua[3-(pyridin-4-yl)benzoato-
\k^2^<i>O</i>,<i>O</i>']terbium(III)]-bis[\m-3-(pyridin-4-yl)benzoato-
\k^2^<i>O</i>:<i>O</i>']] monohydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                118.086(2)
_cell_angle_beta                 104.170(2)
_cell_angle_gamma                90.036(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7093(10)
_cell_length_b                   13.9463(14)
_cell_length_c                   14.0767(14)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.37
_cell_volume                     1615.5(3)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8244
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  0.7008
_exptl_absorpt_correction_T_min  0.4897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.897
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0376P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                4513
_reflns_number_total             5657
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3018.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2018649
_cod_database_fobs_code          2018649