Layered Structure of Lithium Ethylene Glycolate, Li(OCH~2~CH~2~OH)
Mamak, Marc; Zavalij, Peter Y.; Whittingham, M. Stanley; Acta Crystallographica Section C 54 (1998) 937–939; doi:10.1107/S0108270198002121

data_2007420
_publ_section_title
;
 Layered Structure of Lithium Ethylene Glycolate, Li(OCH~2~CH~2~OH)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              937
_journal_page_last               939
_journal_paper_doi               10.1107/S0108270198002121
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '[Li (C2 H5 O2)]'
_chemical_formula_structural     LiOCH2CH2OH
_chemical_formula_sum            'C2 H5 Li O2'
_chemical_formula_weight         68.01
_chemical_name_common            'Lithium Ethylene Glyconate'
_chemical_name_systematic        ' mono lithium ethylene glyconate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.0283(3)
_cell_length_b                   8.0427(5)
_cell_length_c                   16.0300(10)
_cell_measurement_reflns_used    509
_cell_measurement_temperature    295
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     648.27(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
CrystalDesigner (Crystal Structure Design, 1997) and ORTEP3 (Farrugia, 1997)
;
_computing_publication_material  CSD
_computing_structure_refinement  CSD
_computing_structure_solution    'CSD (Akselrud et al., 1993)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.014
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4116
_diffrn_reflns_theta_max         28.2
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0.2
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.3935
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.63
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     66
_refine_ls_number_reflns         772
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F~o~)^2^+0.002F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .055
_reflns_number_observed          772
_reflns_number_total             945
_reflns_observed_criterion       'F~o~ > 4\s(F~o~)'
_cod_data_source_file            da1011.cif
_cod_data_source_block           LIOCH2CH2OH
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s(F~o~)^2^+0.002F~o~^2^)]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s(F~o~)^2^+0.002F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        648.30(10)
_cod_database_code               2007420