Poly[diaqua(μ~4~-3,5-dicarboxylatopyrazol-1-ido-κ^6^<i>N</i>^1^,<i>O</i>^5^:<i>N</i>^2^,<i>O</i>^3^:<i>O</i>^3'^:<i>O</i>^5^,<i>O</i>^5'^)lanthanum(III)]
Xia, Jun; Wei, Jun-Fu; Acta Crystallographica Section E 65 (2009) m732–; doi:10.1107/S1600536809020479

data_2222437
_publ_section_title
Poly[diaqua(\m~4~-3,5-dicarboxylatopyrazol-1-ido-\k^6^<i>N</i>^1^,<i>O</i>^5^:<i>N</i>^2^,<i>O</i>^3^:<i>O</i>^3'^:<i>O</i>^5^,<i>O</i>^5'^)lanthanum(III)]
_journal_coeditor_code           RZ2328
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m732
_journal_paper_doi               10.1107/S1600536809020479
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[La (C5 H N2 O4) (H2 O)2]'
_chemical_formula_moiety         'C5 H5 La N2 O6'
_chemical_formula_sum            'C5 H5 La N2 O6'
_chemical_formula_weight         328.02
_chemical_name_systematic
;
Poly[diaqua(\m~4~-3,5-dicarboxylatopyrazol-1-ido-
\k^6^<i>N</i>^1^,<i>O</i>^5^:<i>N</i>^2^,<i>O</i>^3^:<i>O</i>^3'^:
<i>O</i>^5^,<i>O</i>^5'^)lanthanum(III)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.5712(8)
_cell_length_b                   8.4350(6)
_cell_length_c                   16.0070(10)
_cell_measurement_reflns_used    3962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.54
_cell_volume                     1697.35(19)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8554
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    5.041
_exptl_absorpt_correction_T_max  0.365
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.502
_refine_ls_extinction_coef       0.00271(13)
_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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0185P)^2^+2.3502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0406
_reflns_number_gt                1316
_reflns_number_total             1496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2328.cif
_cod_data_source_block           I
_cod_database_code               2222437
_cod_database_fobs_code          2222437