Poly[[tetraaquabis(5-carboxypyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)bis(μ~4~-pyridine-2,5-dicarboxylato-κ^5^<i>N</i>,<i>O</i>:<i>O</i>:<i>O</i>':<i>O</i>'')dilanthanum(III)] dihydrate]
Zhang, Fan; Yu, Bin; Wang, Xiao-Qing; Shen, Guang-Qiu; Shen, De-Zhong; Acta Crystallographica Section E 63 (2007) m2069–m2070; doi:10.1107/S1600536807032059

data_2214908
_publ_section_title
;Poly[[tetraaquabis(5-carboxypyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)bis(\m~4~-pyridine-2,5-dicarboxylato-\k^5^<i>N</i>,<i>O</i>:<i>O</i>:<i>O</i>':<i>O</i>'')dilanthanum(III)]
 dihydrate]
;
_journal_coeditor_code           XU2283
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2069
_journal_page_last               m2070
_journal_paper_doi               10.1107/S1600536807032059
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[La2 (C7 H4 N O4)2 (C7 H3 N O4)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C28 H22 La2 N4 O20, 2(H2 O)'
_chemical_formula_sum            'C28 H26 La2 N4 O22'
_chemical_formula_weight         1048.35
_chemical_name_systematic
;
Poly[[tetraaquabis(5-carboxypyridine-2-carboxylato-\k^2^N,O)bis(\m~4~-
pyridine-2,5-dicarboxylato-\k^5^N,O:O:O':O'')dilanthanum(III)] dihydrate]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 101.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2203(18)
_cell_length_b                   19.744(4)
_cell_length_c                   9.3552(19)
_cell_measurement_reflns_used    3211
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.528
_cell_measurement_theta_min      2.234
_cell_volume                     1667.6(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_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 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0925
_diffrn_reflns_av_sigmaI/netI    0.1321
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12319
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.01
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.630
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.82
_refine_diff_density_min         -3.93
_refine_ls_abs_structure_details 'Flack (1983), 2752 Friedel pairs'
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5778
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_gt           0.064
_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^)+(0.0958P)^2^+9.9455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.172
_refine_ls_wR_factor_ref         0.174
_reflns_number_gt                5491
_reflns_number_total             5778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2283.cif
_cod_data_source_block           I
_cod_original_cell_volume        1667.5(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2214908
_cod_database_fobs_code          2214908