Poly[(μ~2~-nitrato-κ^2^<i>O</i>:<i>O</i>')(μ~2~-pyrimidinium-2-carboxylato-κ^2^<i>O</i>:<i>O</i>')lithium(I)]
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 67 (2011) m818–; doi:10.1107/S1600536811019520

data_2230400
_publ_section_title
;
 Poly[(\m~2~-nitrato-\k^2^<i>O</i>:<i>O</i>')(\m~2~-pyrimidinium-2-carboxylato-\k^2^<i>O</i>:<i>O</i>')lithium(I)]
;
_journal_coeditor_code           KP2322
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m818
_journal_paper_doi               10.1107/S1600536811019520
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Li (C5 H4 N2 O2) (N O3)]'
_chemical_formula_moiety         'C5 H4 Li N3 O5'
_chemical_formula_sum            'C5 H4 Li N3 O5'
_chemical_formula_weight         193.05
_chemical_name_systematic
;
Poly[(\m~2~-nitrato-\k^2^<i>O</i>:<i>O</i>')(\m~2~-pyrimidinium-2-carboxylato-
\k^2^<i>O</i>:<i>O</i>')lithium(I)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   12.403(3)
_cell_length_b                   9.3290(19)
_cell_length_c                   12.810(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1482.2(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kuma KM-4 four-circle'
_diffrn_measurement_method       'profile data from \w/2\q'
_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  0.1583
_diffrn_reflns_av_sigmaI/netI    0.1484
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4248
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        3.78
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.93866
_exptl_absorpt_correction_T_min  0.78228
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction,2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.475
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0702P)^2^+0.2975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                1504
_reflns_number_total             2179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2322.cif
_cod_data_source_block           I
_cod_original_cell_volume        1482.2(5)
_cod_database_code               2230400
_cod_database_fobs_code          2230400