Electron Density Distribution in LiB~3~O~5~ at 293 K
Le Hénaff, C.; Hansen, N. K.; Protas, J.; Marnier, G.; Acta Crystallographica Section B 53 (1997) 870–879; doi:10.1107/S0108768197007817

data_2101954
_publ_section_title
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 Electron Density Distribution in LiB~3~O~5~ at 293 K
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              870
_journal_page_last               879
_journal_paper_doi               10.1107/S0108768197007817
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'B3 Li O5'
_chemical_formula_weight         119.37
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_type_scat_source           'Clementi & Roetti (1974)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.444(2)
_cell_length_b                   7.378(2)
_cell_length_c                   5.1416(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.45
_cell_measurement_theta_min      16.46
_cell_volume                     320.32(12)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5388
_diffrn_reflns_theta_max         35
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1272
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.476
_exptl_crystal_description       'Roughly isometric'
_refine_diff_density_max         0.1
_refine_diff_density_min         -0.1
_refine_ls_extinction_coef       'g=3.9(2) x 10^-4^'
_refine_ls_extinction_method     'Isotropic, type I, Lorentzian'
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_number_parameters     204
_refine_ls_number_reflns         1439
_refine_ls_R_factor_obs          0.0147
_refine_ls_shift/esd_max         'Between 1 and 2'
_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         0.0193
_reflns_number_observed          1439
_reflns_number_total             1534
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sh0093.cif
_cod_data_source_block           sh0093a
_cod_depositor_comments
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The following automatic conversions were performed:

'_cell_measurement_temperature' value '293 +/- 2' was changed to
'293(2)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '293 +/- 2' was changed to
'293(2)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
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_cod_original_cell_volume        320.3
_cod_original_formula_sum        'B3 Li1 O5'
_cod_database_code               2101954