<i>catena</i>-Poly[[(aqualithium)-μ-3-carboxypyrazine-2-carboxylato-κ^4^<i>O</i>^2^,<i>N</i>^1^:<i>O</i>^3^,<i>N</i>^4^] monohydrate]
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 67 (2011) m1133–m1134; doi:10.1107/S160053681102887X

data_2231195
_publ_section_title
;
 <i>catena</i>-Poly[[(aqualithium)-\m-3-carboxypyrazine-2-carboxylato-\k^4^<i>O</i>^2^,<i>N</i>^1^:<i>O</i>^3^,<i>N</i>^4^]
 monohydrate]
;
_journal_coeditor_code           KP2344
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1133
_journal_page_last               m1134
_journal_paper_doi               10.1107/S160053681102887X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Li (C6 H3 N2 O4) (H2 O)], H2 O'
_chemical_formula_moiety         'C6 H5 Li N2 O5, H2 O'
_chemical_formula_sum            'C6 H7 Li N2 O6'
_chemical_formula_weight         210.08
_chemical_name_systematic
;
<i>catena</i>-Poly[[(aqualithium)-\m-3-carboxypyrazine-2-carboxylato-
\k^4^<i>O</i>^2^,<i>N</i>^1^:<i>O</i>^3^,<i>N</i>^4^] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 114.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.673(3)
_cell_length_b                   13.816(3)
_cell_length_c                   10.956(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1751.9(8)
_computing_cell_refinement       'KM-4 Software (Kuma, 1996)'
_computing_data_collection       'KM-4 Software (Kuma, 1996)'
_computing_data_reduction        'DATAPROC (Kuma, 2001)'
_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 0.977
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Kuma KM4 four-circle diffractometer'
_diffrn_measurement_method       'profile data from \w/2\q scans'
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3775
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        3.43
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.98375
_exptl_absorpt_correction_T_min  0.97802
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0987P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                1811
_reflns_number_total             3595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            kp2344.cif
_cod_data_source_block           I
_cod_original_cell_volume        1752.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231195
_cod_database_fobs_code          2231195