#------------------------------------------------------------------------------
#$Date: 2021-05-18 19:36:50 +0300 (Tue, 18 May 2021) $
#$Revision: 265307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/00/01/3000114.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_3000114
loop_
_publ_author_name
'Bubnova, Rimma'
'Volkov, Sergey'
'Barbara Albert'
'Filatov, Stanislav'
_publ_section_title
;
 Borates--Crystal Structures of Prospective Nonlinear Optical Materials:
 High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic
 Vibrations
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              93
_journal_paper_doi               10.3390/cryst7030093
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'B3 Li O5'
_chemical_formula_weight         119.4
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.478(5)
_cell_length_b                   7.398(4)
_cell_length_c                   5.220(3)
_cell_measurement_temperature    98
_cell_volume                     327.4(3)
_diffrn_ambient_temperature      98
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1907
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    0.226
_exptl_crystal_density_diffrn    2.4216
_exptl_crystal_F_000             232
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.22
_refine_ls_abs_structure_details
'  268 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       2500(400)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.49
_refine_ls_goodness_of_fit_ref   1.39
_refine_ls_number_constraints    1
_refine_ls_number_parameters     83
_refine_ls_number_reflns         760
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.0026
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0277
_refine_ls_wR_factor_ref         0.0290
_reflns_number_gt                617
_reflns_number_total             760
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            LiB3O5_98K.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 

 Released structure into public domain as published material.

 Antanas Vaitkus,
 2021-05-18
;
_cod_original_sg_symbol_Hall     'P -2xabc;-2yab;2zc'
_cod_original_formula_sum        'B3 Li1 O5'
_cod_database_code               3000114
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.4160(4) 0.5677(5) -0.0073(9) Uani 0.0115(11) 4 1 d . . .
B1 B 0.5094(3) 0.8357(3) 0.3530(5) Uani 0.0067(7) 4 1 d . . .
B2 B 0.6949(3) 0.0578(4) 0.5492(6) Uani 0.0065(7) 4 1 d . . .
B3 B 0.6575(2) 0.7510(3) 0.7317(6) Uani 0.0067(7) 4 1 d . . .
O1 O 0.58596(14) 0.9970(2) 0.3466(3) Uani 0.0063(4) 4 1 d . . .
O2 O 0.38335(15) 0.7943(2) 0.1974(3) Uani 0.0065(4) 4 1 d . . .
O3 O 0.55842(15) 0.7014(2) 0.5272(3) Uani 0.0071(4) 4 1 d . . .
O4 O 0.74019(16) 0.90979(19) 0.7321(3) Uani 0.0059(4) 4 1 d . . .
O5 O 0.65948(16) 0.6263(2) 0.9270(3) Uani 0.0062(4) 4 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Li -0.0003 0.0001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 O2 . . 2.410(3)
O1 O2 . 2_675 2.409(3)
O1 O3 . . 2.393(3)
O1 O4 . . 2.485(3)
O1 O5 . 4_654 2.398(3)
O2 O3 . . 2.375(3)
O2 O4 . 2_674 2.433(3)
O2 O5 . 3_464 2.437(3)
O3 O4 . . 2.428(3)
O3 O5 . . 2.324(3)
O4 O5 . . 2.429(3)
O4 O5 . 4_654 2.414(3)
