Lithium Croconate Dihydrate
Gonçalves, N. S.; Santos, P. S.; Vencato, I.; Acta Crystallographica Section C 52 (1996) 622–624; doi:10.1107/S0108270195011887

data_2004554
_publ_contact_author
;
    Dr Ivo Vencato
    Departamento Fisica
    UFSC
    88040-900 Florianopolis
    SC
    Brazil
;
_publ_section_title
;
 Lithium Croconate Dihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              622
_journal_page_last               624
_journal_paper_doi               10.1107/S0108270195011887
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '2Li + , C5 O5 2- , 2H2 O1'
_chemical_formula_moiety         'Li2 C5 O5,2H2 O1'
_chemical_formula_sum            'C5 H4 Li2 O7'
_chemical_formula_weight         189.97
_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_type_scat_source           'MolEN   (Fair, 1990)'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.200(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1058(6)
_cell_length_b                   7.5393(2)
_cell_length_c                   6.6094(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      19.3
_cell_volume                     722.84(5)
_computing_cell_refinement       CAD4-Express
_computing_data_collection       'CAD4-Express (Nonius, 1993)'
_computing_data_reduction        'MolEN: PROCESS (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'MolEN: LSFM'
_computing_structure_solution    'SIR92   (Burla et al., 1992)'
_diffrn_measurement_device       'Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            925
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        -1.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_correction_T_min  0.9577
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      1.75
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.456
_refine_ls_extinction_coef       ' g = 9.27(1)x10^-5^ '
_refine_ls_extinction_method     ' (1 + gI~c~) applied to F~c~ '
_refine_ls_goodness_of_fit_obs   0.884
_refine_ls_hydrogen_treatment    'H atoms refined'
_refine_ls_number_parameters     72
_refine_ls_number_reflns         776
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_obs          0.0472
_refine_ls_shift/esd_max         0.13
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0513
_reflns_number_observed          776
_reflns_number_total             829
_reflns_observed_criterion       'F > 6.0\s(F)'
_cod_data_source_file            ab1272.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)]' 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^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        722.79(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Li2 C5 H4 O7'
_cod_database_code               2004554