A comparison of the X-ray single-crystal structure of Li~3~SbO~4~ with the Rietveld refinement
Bernès, Sylvain; Trujillo Tovar, Sonia; Castellanos R., María A.; Acta Crystallographica Section C 57 (2001) 883–884; doi:10.1107/S0108270101007569

data_2012121
_publ_section_title
;
 A comparison of the X-ray single-crystal structure of Li~3~SbO~4~ with
 the Rietveld refinement
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              883
_journal_page_last               884
_journal_paper_doi               10.1107/S0108270101007569
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Li3 Sb O4'
_chemical_formula_moiety         'Li3 Sb O4'
_chemical_formula_sum            'Li3 O4 Sb'
_chemical_formula_weight         206.57
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.859(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.1456(5)
_cell_length_b                   6.0794(5)
_cell_length_c                   5.1291(6)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.75
_cell_measurement_theta_min      4.19
_cell_volume                     151.84(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0258
_diffrn_reflns_av_sigmaI/netI    .0325
_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       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            774
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        1.68
_diffrn_standards_interval_count 48
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.900
_exptl_absorpt_correction_T_max  .899
_exptl_absorpt_correction_T_min  .782
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   'XSCANS (Fait, 1991)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    4.518
_exptl_crystal_density_meas      4.354
_exptl_crystal_density_method    pycnometer
_exptl_crystal_description       Needle
_exptl_crystal_F_000             184
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .582
_refine_diff_density_min         -1.042
_refine_ls_extinction_coef       .024(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          .0163
_refine_ls_R_factor_gt           .0149
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0110P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0355
_reflns_number_gt                342
_reflns_number_total             355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1318.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'Li3 Sb O4'
_cod_database_code               2012121