<i>catena</i>-Poly[[[diaqua(6-carboxypyridine-2-carboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')gadolinium(III)]-μ-pyridine-2,6-dicarboxylato-κ^4^<i>N</i>,<i>O</i>,<i>O</i>':<i>O</i>''] tetrahydrate]
Hao, Lu-Jiang; Yu, Tong-Li; Acta Crystallographica Section E 63 (2007) m1967–m1967; doi:10.1107/S1600536807029789

data_2214064
_publ_section_title
;<i>catena</i>-Poly[[[diaqua(6-carboxypyridine-2-carboxylato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')gadolinium(III)]-\m-pyridine-2,6-dicarboxylato-\k^4^<i>N</i>,<i>O</i>,<i>O</i>':<i>O</i>'']
 tetrahydrate]
;
_journal_coeditor_code           BI2197
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1967
_journal_page_last               m1967
_journal_paper_doi               10.1107/S1600536807029789
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Gd (C7 H3 N1 O4) (C7 H4 N1 O4) (H2 O1)2], 4H2 O'
_chemical_formula_moiety         'C14 H11 Gd N2 O10, 4(H2 O)'
_chemical_formula_sum            'C14 H19 Gd N2 O14'
_chemical_formula_weight         596.56
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaqua(6-carboxypyridine-2-carboxylato-
\k^3^<i>O</i>,<i>N</i>,<i>O</i>')gadolinium(III)]-\m-pyridine-
2,6-dicarboxylato-\k^4^<i>N</i>,<i>O</i>,<i>O</i>':<i>O</i>''] 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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.7280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1267(3)
_cell_length_b                   11.2787(2)
_cell_length_c                   13.0162(2)
_cell_measurement_reflns_used    3925
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.47
_cell_volume                     2030.59(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker 2001)'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0468
_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        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.342
_exptl_absorpt_correction_T_max  0.7310
_exptl_absorpt_correction_T_min  0.7310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.052
_refine_diff_density_min         -1.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.456
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0371
_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^)+(0.1152P)^2^+2.6596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                3237
_reflns_number_total             3925
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2197.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214064
_cod_database_fobs_code          2214064