Ammonium, Potassium and Lithium Salts of D, <small>L</small>-Glyceric Acid
Popek, T.; Lis, T.; Acta Crystallographica Section C 52 (1996) 2716–2720; doi:10.1107/S0108270196007044

data_2005583
_publ_section_title
;
 Ammonium, Potassium and Lithium Salts of D, <small>L</small>-Glyceric
 Acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2716
_journal_page_last               2720
_journal_paper_doi               10.1107/S0108270196007044
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Li1 +, C3 H5 O4 1-'
_chemical_formula_sum            'C3 H5 Li O4'
_chemical_formula_weight         112.01
_chemical_name_common            'lithium D,L-glycerate'
_chemical_name_systematic        'lithium D,L-glycerate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 104.44(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.099(4)
_cell_length_b                   11.498(9)
_cell_length_c                   8.728(8)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     495.5(7)
_computing_cell_refinement       'KM4 Software'
_computing_data_collection       'KM4 Software (Kuma Diffraction, 1987)'
_computing_data_reduction        'KM4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Kuma KM4 automatic diffractometer'
_diffrn_measurement_method       'profile data from omega/2theta 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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1627
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      1.49
_exptl_crystal_density_method    'flotation in 1,2-dichloroethane/CCl~4~'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       0.018(8)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_obs          0.0324
_refine_ls_shift/esd_max         0.06
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.0697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0984
_refine_ls_wR_factor_obs         0.0907
_reflns_number_observed          1113
_reflns_number_total             1447
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1070.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.0697P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.0697P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005583