Poly[triaquabis(μ~2~-3-carboxypyrazine-2-carboxylato)dilithium(I)]
Tombul, Mustafa; Güven, Kutalmış; Büyükgüngör, Orhan; Acta Crystallographica Section E 64 (2008) m491–m492; doi:10.1107/S1600536808004467

data_2217709
_publ_section_title
;
 Poly[triaquabis(\m~2~-3-carboxypyrazine-2-carboxylato)dilithium(I)]
;
_journal_coeditor_code           AT2542
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m491
_journal_page_last               m492
_journal_paper_doi               10.1107/S1600536808004467
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Li2 (C6 H3 N2 O4)2 (H2 O)3]'
_chemical_formula_moiety         'C12 H12 Li2 N4 O11'
_chemical_formula_sum            'C12 H12 Li2 N4 O11'
_chemical_formula_weight         402.14
_chemical_name_systematic
;
Poly[triaquabis(\m~2~-3-carboxypyrazine-2-carboxylato)dilithium(I)]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 117.371(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3413(9)
_cell_length_b                   7.9415(4)
_cell_length_c                   14.9097(9)
_cell_measurement_reflns_used    15847
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      1.49
_cell_volume                     1613.13(17)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13081
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.9472
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.341
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3337
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                2127
_reflns_number_total             3337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2542.cif
_cod_data_source_block           I
_cod_original_cell_volume        1613.13(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217709
_cod_database_fobs_code          2217709