Poly[[tetraaquabis(μ~3~-pyridine-2,6-dicarboxylato)(μ~2~-pyridine-2,6-dicarboxylato)dilanthanum(III)] dihydrate]
Lush, Shie Fu; Shen, Fwu Ming; Acta Crystallographica Section E 67 (2011) m1195–m1196; doi:10.1107/S1600536811030807

data_2231729
_publ_section_title
;
 Poly[[tetraaquabis(\m~3~-pyridine-2,6-dicarboxylato)(\m~2~-pyridine-2,6-dicarboxylato)dilanthanum(III)]
 dihydrate]
;
_journal_coeditor_code           XU5269
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1195
_journal_page_last               m1196
_journal_paper_doi               10.1107/S1600536811030807
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[La2 (C7 H3 N O4)3 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C21 H17 La2 N3 O16, 2(H2 O)'
_chemical_formula_sum            'C21 H21 La2 N3 O18'
_chemical_formula_weight         881.23
_chemical_name_systematic
;
Poly[[tetraaquabis(\m~3~-pyridine-2,6-dicarboxylato)(\m~2~-pyridine-
2,6-dicarboxylato)dilanthanum(III)] dihydrate]
;
_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
_cell_angle_alpha                77.9150(10)
_cell_angle_beta                 76.7020(10)
_cell_angle_gamma                86.0490(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4910(2)
_cell_length_b                   10.9197(2)
_cell_length_c                   13.0850(3)
_cell_measurement_reflns_used    11712
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.04
_cell_volume                     1426.14(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w/2\q
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10097
_diffrn_reflns_theta_full        24.15
_diffrn_reflns_theta_max         24.15
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    3.043
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.356
_refine_diff_density_min         -1.057
_refine_ls_extinction_coef       0.0024(7)
_refine_ls_extinction_expression Fc*=KFc[1+0.001Fc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0734P)^2^+6.7391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                4014
_reflns_number_total             4496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5269.cif
_cod_data_source_block           I
_cod_database_code               2231729
_cod_database_fobs_code          2231729