Poly[[triaqua(μ~3~-pyridine-2,4,6-tricarboxylato)gadolinium(III)] monohydrate]
Wang, Hong-Sheng; Zhang, Wan-Qiang; Acta Crystallographica Section E 65 (2009) m1271–; doi:10.1107/S1600536809038793

data_2224097
_publ_section_title
;
 Poly[[triaqua(\m~3~-pyridine-2,4,6-tricarboxylato)gadolinium(III)]
 monohydrate]
;
_journal_coeditor_code           ZQ2008
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1271
_journal_paper_doi               10.1107/S1600536809038793
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Gd (C8 H2 N O6) (H2 O)3], H2 O'
_chemical_formula_moiety         'C8 H8 Gd N O9, H2 O'
_chemical_formula_sum            'C8 H10 Gd N O10'
_chemical_formula_weight         437.42
_chemical_name_systematic
;Poly[[triaqua(\m~3~-pyridine-2,4,6-tricarboxylato)gadolinium(III)]
 monohydrate]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.259(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.896(3)
_cell_length_b                   7.2696(14)
_cell_length_c                   13.505(3)
_cell_measurement_reflns_used    3775
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      1.7
_cell_volume                     1160.9(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10599
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         1.7
_exptl_absorpt_coefficient_mu    5.769
_exptl_absorpt_correction_T_max  0.655
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.642
_refine_diff_density_min         -1.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2776
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.047
_refine_ls_wR_factor_ref         0.049
_reflns_number_gt                2366
_reflns_number_total             2776
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2008.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224097
_cod_database_fobs_code          2224097