Lithium aspirinate hemihydrate
Jean-Baptiste Arlin; Fiona Addison; Alan R. Kennedy; Acta Crystallographica Section C 63 (2007) m563–m565; doi:10.1107/S0108270107051104

data_2016332
_publ_section_title
;
 Lithium aspirinate hemihydrate
;
_journal_coeditor_code           GZ3111
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m563
_journal_page_last               m565
_journal_paper_doi               10.1107/S0108270107051104
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Li (C9 H7 O4)], 0.5H2 O'
_chemical_formula_moiety         'C9 H8 Li O4.50'
_chemical_formula_sum            'C9 H8 Li O4.5'
_chemical_formula_weight         195.09
_chemical_name_common            'Lithium acetysalicylate hemihydrate'
_chemical_name_systematic
;
catena-Poly[[lithium(I)-\m~3~-acetylsalicylato] hemihydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 108.687(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.262(3)
_cell_length_b                   7.1677(7)
_cell_length_c                   10.3351(8)
_cell_measurement_reflns_used    1779
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     1842.9(3)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_collection
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_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  0.10
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15207
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.6425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                1110
_reflns_number_total             1624
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3111.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C9 H8 Li O4.50'
_cod_database_code               2016332
_cod_database_fobs_code          2016332