<i>catena</i>-Poly[[bis(μ-3-aminopyrazine-2-carboxylato)-κ^3^<i>N</i>^1^,<i>O</i>:<i>O</i>;κ^3^<i>O</i>:<i>N</i>^1^,<i>O</i>)dilithium]-di-μ-aqua]
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 66 (2010) m744–m745; doi:10.1107/S1600536810020647

data_2226515
_publ_section_title
;
 <i>catena</i>-Poly[[bis(\m-3-aminopyrazine-2-carboxylato)-\k^3^<i>N</i>^1^,<i>O</i>:<i>O</i>;\k^3^<i>O</i>:<i>N</i>^1^,<i>O</i>)dilithium]-di-\m-aqua]
;
_journal_coeditor_code           HY2312
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m744
_journal_page_last               m745
_journal_paper_doi               10.1107/S1600536810020647
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Li (C5 H4 N3 O2) (H2 O)]2'
_chemical_formula_moiety         'C10 H12 Li2 N6 O6'
_chemical_formula_sum            'C10 H12 Li2 N6 O6'
_chemical_formula_weight         326.14
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(\m-3-aminopyrazine-2-carboxylato)-
\k^3^<i>N</i>^1^,<i>O</i>:<i>O</i>;\k^3^<i>O</i>:
<i>N</i>^1^,<i>O</i>)dilithium]-di-\m-aqua]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.279(3)
_cell_length_b                   3.6000(7)
_cell_length_c                   13.300(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     655.8(3)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Kuma KM-4 four-circle diffractometer'
_diffrn_measurement_method       'profile data from \w-2\q scans'
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1997
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        7.26
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.99415
_exptl_absorpt_correction_T_min  0.97966
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1913
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0488
_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^)+(0.1051P)^2^+0.0220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                1297
_reflns_number_total             1913
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2312.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        655.7(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_moiety     'C5 H6 Li N3 O3 '
_cod_original_formula_iupac      '[Li (C5 H4 N3 O2) (H2 O)]'
_cod_original_formula_sum        'C5 H6 Li N3 O3 '
_cod_original_formula_units_Z    4
_cod_original_formula_weight     163.07
_cod_database_code               2226515
_cod_database_fobs_code          2226515