#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/19/2101954.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101954
loop_
_publ_author_name
'Le Hénaff, C.'
'Hansen, N. K.'
'Protas, J.'
'Marnier, G.'
_publ_section_title
;
 Electron Density Distribution in LiB₃O₅ at 293 K
;
_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       θ-2θ
_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/σ²(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
;
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 
;
_cod_original_cell_volume        320.3
_cod_original_formula_sum        'B3 Li1 O5'
_cod_database_code               2101954
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Li .0237(5) .0104(3) .0226(5) .0016(3) -.0068(4) -.0030(4)
B(1) .00846(12) .00605(12) .00651(12) -.00026(9) .00172(10) -.00039(10)
B(2) .00711(11) .00500(10) .00659(12) -.00028(9) .00102(10) -.00144(10)
B(3) .00669(11) .00522(11) .00579(12) -.00029(9) -.00045(10) -.00101(10)
O(1) .00837(9) .00507(8) .00867(10) .00018(7) .00348(7) -.00003(8)
O(2) .01047(10) .00599(9) .00812(10) -.00108(7) .00403(8) -.00133(8)
O(3) .01072(9) .00696(8) .00754(9) -.00219(7) .00336(8) -.00202(8)
O(4) .00671(8) .00712(9) .00909(10) -.00051(7) .00210(8) -.00426(8)
O(5) .00789(9) .00532(8) .00677(9) -.00142(7) .00155(8) -.00222(8)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li -.08716(18) .56672(15) 1.0498(3)
B(1) -.00966(5) .16429(6) .90497(11)
B(2) -.15710(5) .24848(5) 1.28469(10)
B(3) -.19427(5) -.05677(6) 1.10169(10)
O(1) .11613(4) .20462(4) .74900
O(2) -.05807(4) .29785(4) 1.08035(9)
O(3) -.08649(4) .00438(4) .89782(9)
O(4) -.16126(4) .37480(4) 1.47909(9)
O(5) -.23880(4) .09032(4) 1.28520(9)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) B(1) O(2) 116.97(5) yes
O(1) B(1) O(3) 123.38(5) yes
O(2) B(1) O(3) 119.64(5) yes
O(2) B(2) O(4) 112.89(5) yes
O(2) B(2) O(5) 122.19(6) yes
O(4) B(2) O(5) 124.92(6) yes
O(1) B(3) O(3) 108.46(4) yes
O(1) B(3) O(4) 109.71(4) yes
O(1) B(3) O(5) 108.99(5) yes
O(3) B(3) O(4) 108.49(6) yes
O(3) B(3) O(5) 112.82(4) yes
O(4) B(3) O(5) 108.33(4) yes
B(1) O(1) B(3) 119.10(4) yes
B(1) O(2) B(2) 118.59(5) yes
B(1) O(3) B(3) 123.47(4) yes
B(2) O(4) B(3) 124.87(5) yes
B(2) O(5) B(3) 119.90(5) yes
O(1) Li O(2) 144.48(12) yes
O(1) Li O(5) 100.67(8) yes
O(1) Li O(4) 92.09(7) yes
O(2) Li O(5) 103.20(8) yes
O(2) Li O(4) 95.24(7) yes
O(4) Li O(5) 125.13(11) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
B(1) O(1) 1.3638(7) yes
B(1) O(2) 1.3969(9) yes
B(1) O(3) 1.3469(6) yes
B(2) O(2) 1.3914(9) yes
B(2) O(4) 1.3671(9) yes
B(2) O(5) 1.3555(7) yes
B(3) O(1) 1.4829(7) yes
B(3) O(3) 1.4597(7) yes
B(3) O(4) 1.4630(8) yes
B(3) O(5) 1.4864(8) yes
O(1) O(2) 2.3536(6) yes
O(1) O(3) 2.3865(4) yes
O(2) O(3) 2.3720(5) yes
O(2) O(4) 2.2988(9) yes
O(2) O(5) 2.4048(7) yes
O(4) O(5) 2.4141(6) yes
O(1) O(3) 2.3876(4) yes
O(1) O(4) 2.4089(6) yes
O(1) O(5) 2.4172(5) yes
O(3) O(4) 2.3719(4) yes
O(3) O(5) 2.4542(6) yes
O(4) O(5) 2.3912(7) yes
Li O(1) 1.9887(18) yes
Li O(2) 2.0051(17) yes
Li O(5) 2.010(2) yes
Li O(4) 2.1722(19) yes
