Lithium pyridine-3-sulfonate
A. van der Lee; M. Barboiu; Acta Crystallographica Section E 60 (2004) m421–m423; doi:10.1107/S1600536804006191

data_2203458
_publ_section_title
;
 Lithium pyridine-3-sulfonate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m421
_journal_page_last               m423
_journal_paper_doi               10.1107/S1600536804006191
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Li 1+, C5 H4 N1 O3 S1 1-'
_chemical_formula_moiety         'Li 1+, C5 H4 N1 O3 S1 1-'
_chemical_formula_sum            'C5 H4 Li N O3 S'
_chemical_formula_weight         165.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                81.572(8)
_cell_angle_beta                 71.486(8)
_cell_angle_gamma                82.921(7)
_cell_formula_units_Z            4
_cell_length_a                   7.6362(6)
_cell_length_b                   8.8697(9)
_cell_length_c                   10.3970(10)
_cell_measurement_reflns_used    4215
_cell_measurement_temperature    293
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     658.33(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 1990)'
_computing_publication_material  'CRYSTALS (Watkin et al., 2001)'
_computing_structure_refinement  'CRYSTALS (Watkin et al., 2001)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 17
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11562
_diffrn_reflns_theta_full        28.637
_diffrn_reflns_theta_max         32.177
_diffrn_reflns_theta_min         3.295
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  30
_diffrn_standards_number         '4 frames'
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             336.000
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000676
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 %TMethod, part 1,
 Chebychev polynomial, (Watkin, 1994, Prince, 1982).
 \hfil\break
 [weight] = $1.0/[A_0T_0(x)+A_1T_1(x) ... +A_{n-1}]T_{n-1}(x)]$
 where A$_i$ are the Chebychev coefficients listed below and
 $x$= F$_{\mathrm{calc}}$/F$_{\mathrm{max}}.$\hfil\break
 Method = Robust Weighting (Prince, 1982).\hfil\break
 W = [weight] * [1-(\Delta F/6\sigma F)$^2$]$^2$.\hfil\break
 A$_{0-2}$ are 471.0, 539.0, and 166.0, respectively.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0675
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                2612
_reflns_number_total             4187
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6181.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C5 H4 Li1 N1 O3 S1'
_cod_database_code               2203458