Crystal structure of <i>catena</i>-poly[[[aqualithium(I)]-μ-pyrimidine-2-carboxylato-κ^4^<i>N</i>^1^,<i>O</i>^2^:<i>N</i>^3^,<i>O</i>^2'^] hemihydrate]
Starosta, Wojciech; Leciejewicz, Janusz; Acta Crystallographica Section E 71 (2015) 76–78; doi:10.1107/S2056989014026735

data_2240335
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[[aqualithium(I)]-\m-pyrimidine-2-carboxylato-\k^4^<i>N</i>^1^,<i>O</i>^2^:<i>N</i>^3^,<i>O</i>^2'^]
 hemihydrate]
;
_journal_coeditor_code           BG2542
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              76
_journal_page_last               78
_journal_paper_doi               10.1107/S2056989014026735
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Li (C5 H3 N2 O2) (H2 O1)], 0.5H2 O'
_chemical_formula_moiety         'C5 H5 Li N2 O3, 0.5H2 O'
_chemical_formula_sum            'C5 H6 Li N2 O3.5'
_chemical_formula_weight         157.06
_chemical_name_systematic
'<i>catena</i>-Poly[[[aqualithium(I)]-\m-pyrimidine-2-carboxylato-\k^4^<i>N</i>^1^,<i>O</i>^2^:<i>N</i>^3^,<i>O</i>^2'^] hemihydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.771(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.4965(5)
_cell_length_b                   12.8118(6)
_cell_length_c                   10.8810(4)
_cell_measurement_reflns_used    2423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6150
_cell_measurement_theta_min      4.3640
_cell_volume                     1393.45(11)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_molecular_graphics
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4922
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Agilent CCD Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10782
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.160
_diffrn_reflns_theta_min         4.267
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[<i>CrysAlis PRO</i> (Agilent, 2014), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.1739
_exptl_crystal_size_mid          0.0774
_exptl_crystal_size_min          0.0544
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                3736
_reflns_number_total             5237
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2542sup1.cf
_cod_data_source_block           I
_cod_database_code               2240335
_cod_database_fobs_code          2240335
_shelx_hkl_checksum              6877
_shelx_res_checksum              24059
_shelxl_version_number           2014/6