<i>catena</i>-Poly[[[diaqua[3-(pyridin-4-yl)benzoato-κ^2^<i>O</i>,<i>O</i>']gadolinium(III)]-bis[μ-3-(pyridin-4-yl)benzoato-κ^2^<i>O</i>:<i>O</i>']] monohydrate]
Li, Dong-Ying; Li, Guo-Ting; Acta Crystallographica Section E 68 (2012) m928–m929; doi:10.1107/S1600536812026153

data_2235464
_publ_section_title
;
 <i>catena</i>-Poly[[[diaqua[3-(pyridin-4-yl)benzoato-\k^2^<i>O</i>,<i>O</i>']gadolinium(III)]-bis[\m-3-(pyridin-4-yl)benzoato-\k^2^<i>O</i>:<i>O</i>']]
 monohydrate]
;
_journal_coeditor_code           HB6834
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m928
_journal_page_last               m929
_journal_paper_doi               10.1107/S1600536812026153
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Gd (C12 H8 N O2)3 (H2 O)2], H2 O'
_chemical_formula_moiety         'C36 H28 Gd N3 O8, H2 O'
_chemical_formula_sum            'C36 H30 Gd N3 O9'
_chemical_formula_weight         805.88
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaqua[3-(pyridin-4-yl)benzoato-
\k^2^<i>O</i>,<i>O</i>']gadolinium(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           SHELXL-97
_cell_angle_alpha                118.019(5)
_cell_angle_beta                 104.240(5)
_cell_angle_gamma                90.089(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7252(5)
_cell_length_b                   13.9535(6)
_cell_length_c                   14.0829(8)
_cell_measurement_reflns_used    8413
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.90
_cell_volume                     1619.84(17)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12338
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    2.109
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.664
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5702
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0298P)^2^+0.5641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                4844
_reflns_number_total             5702
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6834.cif
_cod_data_source_block           I
_cod_original_cell_volume        1619.84(14)
_cod_database_code               2235464
_cod_database_fobs_code          2235464