<i>catena</i>-Poly[[lithium-μ~2~-(dihydrogen pyrazine-2,3,5,6-tetracarboxylato)-κ^6^<i>O</i>^2^,<i>N</i>^1^,<i>O</i>^6^;<i>O</i>^3^,<i>N</i>^4^,<i>O</i>^5^-lithium-di-μ-aqua-κ^4^<i>O</i>:<i>O</i>] 2.5-hydrate]
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 70 (2014) m234–m235; doi:10.1107/S160053681401174X

data_2239603
_publ_section_title
;
 <i>catena</i>-Poly[[lithium-\m~2~-(dihydrogen
 pyrazine-2,3,5,6-tetracarboxylato)-\k^6^<i>O</i>^2^,<i>N</i>^1^,<i>O</i>^6^;<i>O</i>^3^,<i>N</i>^4^,<i>O</i>^5^-lithium-di-\m-aqua-\k^4^<i>O</i>:<i>O</i>]
 2.5-hydrate]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m234
_journal_page_last               m235
_journal_paper_doi               10.1107/S160053681401174X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Li (C8 H2 N2 O8) (H2 O)2] , 2.5H2 O'
_chemical_formula_moiety         'C8 H6 Li2 N2 O10, 2.5(H2 O)'
_chemical_formula_sum            'C8 H11 Li2 N2 O12.5'
_chemical_formula_weight         349.06
_chemical_name_systematic
'<i>catena</i>-Poly[[lithium-\m~2~-(dihydrogen pyrazine-2,3,5,6-tetracarboxylato)-\k^6^<i>O</i>^2^,<i>N</i>^1^,<i>O</i>^6^;<i>O</i>^3^,<i>N</i>^4^,<i>O</i>^5^-lithium-di-\m-aqua-\k^4^<i>O</i>:<i>O</i>] 2.5-hydrate]'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0554(3)
_cell_length_b                   6.39040(17)
_cell_length_c                   19.3383(4)
_cell_measurement_reflns_used    3296
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.8630
_cell_measurement_theta_min      3.7550
_cell_volume                     1489.80(6)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2011)'
_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 16.0131
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Eos)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7496
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlis PRO</i>; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1151
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0592P)^2^+0.9014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                997
_reflns_number_total             1151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7224sup1.cf
_cod_data_source_block           I
_cod_database_code               2239603
_cod_database_fobs_code          2239603