Poly[[(μ-3-aminopyrazine-2-carboxylato-κ^3^<i>N</i>^1^,<i>O</i>:<i>O</i>')diaqua(μ-oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^)lanthanum(III)] monohydrate]
Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m1301–; doi:10.1107/S1600536811034404

data_2231673
_publ_section_title
;
 Poly[[(\m-3-aminopyrazine-2-carboxylato-\k^3^<i>N</i>^1^,<i>O</i>:<i>O</i>')diaqua(\m-oxalato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^)lanthanum(III)]
 monohydrate]
;
_journal_coeditor_code           QK2018
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1301
_journal_paper_doi               10.1107/S1600536811034404
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[La (C5 H4 N3 O2) (C2 O4) (H2 O)2] , H2 O'
_chemical_formula_moiety         'C7 H8 La N3 O8, H2 O'
_chemical_formula_sum            'C7 H10 La N3 O9'
_chemical_formula_weight         419.09
_chemical_name_systematic
;
Poly[[(\m-3-aminopyrazine-2-carboxylato-
\k^3^<i>N</i>^1^,<i>O</i>:<i>O</i>')diaqua(\m-oxalato-
\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^)lanthanum(III)]
monohydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 105.2920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.2193(5)
_cell_length_b                   10.5507(3)
_cell_length_c                   13.1307(5)
_cell_measurement_reflns_used    8439
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.22
_cell_volume                     2434.70(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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  'Rigaku RAXIS-RAPID IP'
_diffrn_measurement_method       \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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11571
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.561
_exptl_absorpt_correction_T_max  0.7637
_exptl_absorpt_correction_T_min  0.6355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.901
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.9654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                2408
_reflns_number_total             2780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qk2018.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231673
_cod_database_fobs_code          2231673