Lithium orotate monohydrate
Lutz, Martin; Acta Crystallographica Section E 57 (2001) m103–m105; doi:10.1107/S1600536801002392

data_2200233
_publ_section_title
;
 Lithium orotate monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m103
_journal_page_last               m105
_journal_paper_doi               10.1107/S1600536801002392
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Li 1+, C5 H3 N2 O4 1-, H2 O'
_chemical_formula_moiety         'Li 1+, C5 H3 N2 O4 1-, H2 O'
_chemical_formula_sum            'C5 H5 Li N2 O5'
_chemical_formula_weight         180.05
_chemical_name_common            'Lithium orotate monohydrate'
_chemical_name_systematic
;
lithium 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylate monohydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.733(2)
_cell_angle_beta                 102.717(2)
_cell_angle_gamma                99.6012(13)
_cell_formula_units_Z            1
_cell_length_a                   4.9745(2)
_cell_length_b                   5.3035(2)
_cell_length_c                   6.7548(2)
_cell_measurement_reflns_used    2473
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.1
_cell_volume                     171.305(11)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'manual editing of SHELXL97 output'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'coordinates taken from literature (Bach et al., 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
\f and \w scans with 2\% scan width and a crystal--detector distance of
40 mm
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0495
_diffrn_reflns_av_sigmaI/netI    .0334
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4219
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .154
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             92
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .03
_refine_diff_density_max         .432
_refine_diff_density_min         -.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         994
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          .0319
_refine_ls_R_factor_gt           .0298
_refine_ls_shift/su_max          .031
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.0193P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0789
_reflns_number_gt                948
_reflns_number_total             994
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6002.cif
_cod_data_source_block           I
_cod_database_code               2200233
_cod_database_fobs_code          2200233