<i>catena</i>-Poly[[diaqualithium(I)]-μ-[9<i>H</i>-purine-2,6(1<i>H</i>,3<i>H</i>)-dionato-<i>O</i>^2^:<i>N</i>^7^]]
Okabe, Nobuo; Tsujita, Michihiro; Acta Crystallographica Section C 56 (2000) 1418–1419; doi:10.1107/S0108270100011999

data_2011590
_publ_section_title
<i>catena</i>-Poly[[diaqualithium(I)]-\m-[9<i>H</i>-purine-2,6(1<i>H</i>,3<i>H</i>)-dionato-<i>O</i>^2^:<i>N</i>^7^]]
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1418
_journal_page_last               1419
_journal_paper_doi               10.1107/S0108270100011999
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Li (C5 H3 N4 O2 )(H2 O)2]'
_chemical_formula_moiety         'C5 H7 Li N4 O4 '
_chemical_formula_sum            'C5 H7 Li N4 O4'
_chemical_formula_weight         194.08
_chemical_name_systematic
;
Diaquabis[3,7-dihydro-1H-purine-2,6-dione]lithium(I)
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                102.237(7)
_cell_angle_beta                 93.676(8)
_cell_angle_gamma                104.154(6)
_cell_formula_units_Z            1
_cell_length_a                   5.4017(5)
_cell_length_b                   8.3903(7)
_cell_length_c                   4.6325(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.45
_cell_measurement_theta_min      12.70
_cell_volume                     197.46(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1992)
;
_computing_data_reduction
'TEXSAN and PROCESS (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLATON (Spek, 2000)'
_computing_publication_material  'IUCr SHELXL97 template'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR88 (Burla et al., 1989) and DIRDIF (Beurskens et al., 1994)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .0994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1015
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        .07
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .138
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             100
_exptl_crystal_size_max          .13
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         .175
_refine_diff_density_min         -.221
_refine_ls_extinction_method     'none required'
_refine_ls_goodness_of_fit_ref   .868
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         903
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      .864
_refine_ls_R_factor_all          .055
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .096
_reflns_number_gt                722
_reflns_number_total             903
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1536.cif
_cod_data_source_block           II
_cod_original_formula_sum        'C5 H7 Li N4 O4 '
_cod_database_code               2011590
_cod_database_fobs_code          2011590