(μ-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^)bis(diaqualithium) monohydrate
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 70 (2014) m172–; doi:10.1107/S1600536814007223

data_2239301
_publ_section_title
;
 (\m-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^)bis(diaqualithium)
 monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m172
_journal_paper_doi               10.1107/S1600536814007223
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Li2 (C8 H2 N2 O8) (H2 O)4], H2 O'
_chemical_formula_moiety         'C8 H10 Li2 N2 O12, H2 O'
_chemical_formula_sum            'C8 H12 Li2 N2 O13'
_chemical_formula_weight         358.08
_chemical_name_systematic
'(\m-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^)bis(diaqualithium) monohydrate'
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a 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                   6.3807(4)
_cell_length_b                   9.8331(6)
_cell_length_c                   22.1717(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1391.10(16)
_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 0.998
_diffrn_measured_fraction_theta_max 0.928
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3622
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_correction_T_min  0.9794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlis PRO</i>; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         917
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0240P)^2^+2.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                769
_reflns_number_total             917
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2468sup1.cf
_cod_data_source_block           I
_cod_database_code               2239301
_cod_database_fobs_code          2239301