Poly[di-μ~2~-aqua-μ~2~-(5-methylpyrazine-2-carboxylato)-(5-methylpyrazine-2-carboxylato)-μ~3~-nitrato-trilithium]
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 67 (2011) m1000–m1001; doi:10.1107/S1600536811024548

data_2230767
_publ_section_title
;
 Poly[di-\m~2~-aqua-\m~2~-(5-methylpyrazine-2-carboxylato)-(5-methylpyrazine-2-carboxylato)-\m~3~-nitrato-trilithium]
;
_journal_coeditor_code           KP2334
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1000
_journal_page_last               m1001
_journal_paper_doi               10.1107/S1600536811024548
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Li3 (C6 H5 N2 O2)2 (N O3) (H2 O)2]'
_chemical_formula_moiety         'C12 H14 Li3 N5 O9'
_chemical_formula_sum            'C12 H14 Li3 N5 O9'
_chemical_formula_weight         393.10
_chemical_name_systematic
;
Poly[di-\m~2~-aqua-\m~2~-(5-methylpyrazine-2-carboxylato)-
(5-methylpyrazine-2-carboxylato)-\m~3~-nitrato-trilithium]
;
_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                 100.7600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.02220(10)
_cell_length_b                   7.22880(10)
_cell_length_c                   18.5819(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1718.45(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_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 10.4922
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15696
_diffrn_reflns_theta_full        70.05
_diffrn_reflns_theta_max         70.05
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.4840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                2787
_reflns_number_total             3215
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2334.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230767
_cod_database_fobs_code          2230767