A lithium complex of pyridine-2,6-dicarboxylic acid
Odoko, Mamiko; Kusano, Ai; Oya, Naomi; Okabe, Nobuo; Acta Crystallographica Section C 58 (2002) m215–m216; doi:10.1107/S0108270102002718

data_2012631
_publ_section_title
;
 A lithium complex of pyridine-2,6-dicarboxylic acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m215
_journal_page_last               m216
_journal_paper_doi               10.1107/S0108270102002718
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Li (C7 H4 N O4) H2 O]'
_chemical_formula_moiety         'C7 H6 Li1 N1 O5'
_chemical_formula_sum            'C7 H6 Li N O5'
_chemical_formula_weight         191.069
_chemical_name_systematic
;
catena-poly[[(6-carboxypyridine-2-carboxylato-\k^3^O,N,O')lithium(I)]-\m-
aqua-\k^2^O:O]
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.50(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.513(2)
_cell_length_b                   11.802(2)
_cell_length_c                   9.1910(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      13.5
_cell_volume                     375.8(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'MITHRIL90 (Gilmore, 1990)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1056
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             196.0
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.58
_refine_ls_extinction_coef       0.068
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     71
_refine_ls_number_reflns         910
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1419P)^2^+0.0837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.235
_reflns_number_gt                598
_reflns_number_total             910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1090.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C7 H6 Li1 N1 O5'
_cod_database_code               2012631
_cod_database_fobs_code          2012631