Poly[[pentaaquatris(μ~3~,μ~2~-pyridine-3,4-dicarboxylato)dilanthanum(III)] monohydrate]
Dong, Bao-Xia; Peng, Jun; Acta Crystallographica Section E 63 (2007) m886–m888; doi:10.1107/S1600536807008458

data_2212448
_publ_section_title
;
 Poly[[pentaaquatris(\m~3~,\m~2~-pyridine-3,4-dicarboxylato)dilanthanum(III)]
 monohydrate]
;
_journal_coeditor_code           BH2072
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m886
_journal_page_last               m888
_journal_paper_doi               10.1107/S1600536807008458
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[La2 (C7 H3 N O4)3 (H2 O)5], H2 O'
_chemical_formula_moiety         'C21 H19 La2 N3 O17, H2 O'
_chemical_formula_sum            'C21 H21 La2 N3 O18'
_chemical_formula_weight         881.23
_chemical_name_systematic
;
Poly[[pentaaquatris(\m~3~,\m~2~-pyridine-3,4-dicarboxylato)bislanthanum(III)]
monohydrate]
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                115.0160(12)
_cell_angle_beta                 92.9560(13)
_cell_angle_gamma                114.4730(12)
_cell_formula_units_Z            2
_cell_length_a                   11.8240(10)
_cell_length_b                   11.8561(10)
_cell_length_c                   11.9130(10)
_cell_measurement_reflns_used    4530
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.96
_cell_volume                     1324.3(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1997)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART 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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7239
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.277
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.989
_refine_diff_density_min         -1.637
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5101
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0593P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                4530
_reflns_number_total             5101
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2072.cif
_cod_data_source_block           I
_cod_database_code               2212448
_cod_database_fobs_code          2212448