Poly[[triaqua(μ~3~-4-oxidopyridine-2,6-dicarboxylato)thulium(III)] monohydrate]
Gao, Zhu-Qing; Lv, Dong-Yu; Gu, Jin-Zhong; Li, Hong-Jin; Acta Crystallographica Section E 67 (2011) m409–; doi:10.1107/S1600536811007628

data_2229800
_publ_section_title
;
 Poly[[triaqua(\m~3~-4-oxidopyridine-2,6-dicarboxylato)thulium(III)]
 monohydrate]
;
_journal_coeditor_code           PV2392
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m409
_journal_paper_doi               10.1107/S1600536811007628
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Tm (C7 H2 N O5) (H2 O)3], H2 O'
_chemical_formula_moiety         'C7 H8 N O8 Tm, H2 O'
_chemical_formula_sum            'C7 H10 N O9 Tm'
_chemical_formula_weight         421.09
_chemical_name_systematic
;
Poly[[triaqua(\m~3~-4-oxidopyridine-2,6-dicarboxylato)thulium(III)]
monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.589(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.829(3)
_cell_length_b                   7.559(2)
_cell_length_c                   15.350(5)
_cell_measurement_reflns_used    3206
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.22
_cell_volume                     1098.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5810
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.119
_exptl_absorpt_correction_T_max  0.168
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.448
_refine_diff_density_min         -1.832
_refine_ls_extinction_coef       0.0158(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2028
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+1.1506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                1721
_reflns_number_total             2028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2392.cif
_cod_data_source_block           I
_cod_original_cell_volume        1098.6(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229800
_cod_database_fobs_code          2229800