<i>catena</i>-Poly[[(3,5-dicarboxypyrazine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>^1^,<i>O</i>^6^)lithium(I)]-μ-aqua-[triaqualithium(I)]-μ-aqua]
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 66 (2010) m1561–m1562; doi:10.1107/S1600536810045903

data_2228336
_publ_section_title
;
 <i>catena</i>-Poly[[(3,5-dicarboxypyrazine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>^1^,<i>O</i>^6^)lithium(I)]-\m-aqua-[triaqualithium(I)]-\m-aqua]
;
_journal_coeditor_code           HB5710
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1561
_journal_page_last               m1562
_journal_paper_doi               10.1107/S1600536810045903
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Li2 (C8 H2 N2 O8) (H2 O)5]'
_chemical_formula_moiety         'C8 H12 Li2 N2 O13'
_chemical_formula_sum            'C8 H12 Li2 N2 O13'
_chemical_formula_weight         358.08
_chemical_name_common
'lithium pyrazine tetracarboxylate pentahydrate'
_chemical_name_systematic
;
<i>catena</i>-Poly[[(3,5-dicarboxypyrazine-2,6-dicarboxylato-
\k^3^<i>O</i>^2^,<i>N</i>^1^,<i>O</i>^6^)lithium(I)]-\m-aqua-
[triaqualithium(I)]-\m-aqua]
;
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 103.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8806(14)
_cell_length_b                   11.767(2)
_cell_length_c                   8.8082(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     693.2(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       'profile data from \w/2\q'
_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  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2291
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0.53
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0886P)^2^+0.0400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                1459
_reflns_number_total             2136
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5710.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2228336
_cod_database_fobs_code          2228336