<i>catena</i>-Poly[[aqualithium(I)]-μ-3-carboxy-5,6-dimethylpyrazine-2-carboxylato-κ^4^<i>O</i>^2^,<i>N</i>^1^:<i>O</i>^3^,<i>N</i>^4^]
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 69 (2013) m655–m656; doi:10.1107/S1600536813030493

data_2238886
_publ_section_title
;
 <i>catena</i>-Poly[[aqualithium(I)]-\m-3-carboxy-5,6-dimethylpyrazine-2-carboxylato-\k^4^<i>O</i>^2^,<i>N</i>^1^:<i>O</i>^3^,<i>N</i>^4^]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m655
_journal_page_last               m656
_journal_paper_doi               10.1107/S1600536813030493
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Li (C8 H7 N2 O4) (H2 O1)]'
_chemical_formula_moiety         'C8 H9 Li N2 O5'
_chemical_formula_sum            'C8 H9 Li N2 O5'
_chemical_formula_weight         220.11
_chemical_name_systematic
<i>catena</i>-Poly[[aqualithium(I)]-\m-3-carboxy-5,6-dimethylpyrazine-2-carboxylato-\k^4^<i>O</i>^2^,<i>N</i>^1^:<i>O</i>^3^,<i>N</i>^4^]
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.2720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   16.9052(2)
_cell_length_b                   16.7980(2)
_cell_length_c                   14.3805(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4050.83(9)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_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_detector_area_resol_mean 10.4922
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       'rotation method, \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.1437
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37580
_diffrn_reflns_theta_full        70.07
_diffrn_reflns_theta_max         70.07
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2010), using a multifaceted crystal
model (Clark & Reid, 1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0785P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                2898
_reflns_number_total             3808
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2460.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238886