#------------------------------------------------------------------------------
#$Date: 2021-05-18 17:36:50 +0100 (Tue, 18 May 2021) $
#$Revision: 265307 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/01/3000103.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_3000103
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            'B2 Ba O4'
_chemical_formula_weight         223
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   12.5828(15)
_cell_length_b                   12.5828(15)
_cell_length_c                   12.7291(18)
_cell_measurement_temperature    173
_cell_volume                     1745.4(4)
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_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  0.0784
_diffrn_reflns_av_unetI/netI     0.0036
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5121
_diffrn_reflns_theta_full        29.2
_diffrn_reflns_theta_max         29.2
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    10.1
_exptl_crystal_density_diffrn    3.8182
_exptl_crystal_F_000             1764
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.86
_refine_ls_abs_structure_details
'  513 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       3600(300)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    3.50
_refine_ls_goodness_of_fit_ref   3.49
_refine_ls_number_constraints    1
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1036
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.0221
_refine_ls_shift/su_mean         0.0089
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0392
_reflns_number_gt                1032
_reflns_number_total             1036
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b-BaB2O4_173K.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     'R 3;-2"c'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'B2 Ba1 O4'
_cod_database_code               3000103
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,z+1/2
5 -x+y,y,z+1/2
6 x,x-y,z+1/2
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -y+2/3,-x+1/3,z+5/6
11 -x+y+2/3,y+1/3,z+5/6
12 x+2/3,x-y+1/3,z+5/6
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -y+1/3,-x+2/3,z+1/6
17 -x+y+1/3,y+2/3,z+1/6
18 x+1/3,x-y+2/3,z+1/6
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
B1 B 0.0213(6) -0.1018(6) 0.2430(6) Uani 0.011(2) 18 1 d . . .
B2 B 0.0425(7) -0.0872(7) 0.5035(6) Uani 0.012(2) 18 1 d . . .
Ba1 Ba 0.36122(3) 0.35814(3) 0.379909(18) Uani 0.00934(17) 18 1 d . . .
O1 O -0.0410(5) 0.0833(5) 0.5015(4) Uani 0.0145(17) 18 1 d . . .
O2 O 0.1639(5) 0.2497(5) 0.5090(4) Uani 0.0145(17) 18 1 d . . .
O3 O 0.1184(4) 0.0211(4) 0.2442(4) Uani 0.0145(17) 18 1 d . . .
O4 O 0.0456(4) 0.2383(4) 0.7349(4) Uani 0.0127(16) 18 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
B1 B 0.008(3) 0.009(3) 0.015(3) 0.004(2) 0.001(2) 0.002(2)
B2 B 0.009(3) 0.010(3) 0.014(3) 0.004(2) -0.002(2) -0.003(2)
Ba1 Ba 0.0068(2) 0.0069(2) 0.0144(2) 0.00351(13) -0.00026(16) 0.00007(17)
O1 O 0.010(2) 0.008(2) 0.027(3) 0.0055(17) -0.0011(19) -0.0010(19)
O2 O 0.012(2) 0.010(2) 0.021(2) 0.0054(17) 0.0042(18) 0.0022(17)
O3 O 0.0071(19) 0.007(2) 0.031(3) 0.0042(18) 0.0009(17) 0.0002(18)
O4 O 0.013(2) 0.009(2) 0.016(2) 0.0047(18) 0.0019(16) -0.0017(17)
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'
Ba -0.3244 2.2819 '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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
B2 O1 B2 2_555 . 3_555 124.2(9)
B1 O3 B1 . . 2_555 124.0(6)
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 B2 . 2_555 1.415(10)
O1 B2 . 3_555 1.409(8)
O2 B2 . 2_555 1.327(11)
O3 B1 . . 1.413(7)
O3 B1 . 2_555 1.399(14)
O4 B1 . 6_555 1.328(12)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
-1 2 0 67731.70 81081.70 255.74 o
-2 4 0 180822.00 154988.00 708.86 o
-1 5 0 149269.00 162605.00 301.52 o
-4 5 0 155595.00 183266.00 260.32 o
0 6 0 154684.00 141380.00 325.94 o
-6 6 0 152690.00 172763.00 228.76 o
-2 7 0 69500.40 71568.20 142.35 o
-5 7 0 72080.00 74743.00 117.72 o
-4 8 0 78187.20 79558.30 127.39 o
-1 8 0 23212.90 20548.20 108.21 o
-7 8 0 21818.40 24802.60 77.52 o
-3 9 0 136113.00 131011.00 171.35 o
-6 9 0 135481.00 144310.00 147.91 o
0 9 0 63818.90 54086.10 198.43 o
-9 9 0 61826.00 66299.50 135.30 o
-5 10 0 258.69 542.63 66.68 o
-2 10 0 365.04 367.91 85.08 o
-8 10 0 204.47 940.35 57.48 o
-4 11 0 19612.50 17935.90 91.00 o
-7 11 0 18969.50 19594.70 83.96 o
-1 11 0 7748.22 6873.44 92.45 o
-10 11 0 7468.05 8101.41 64.70 o
-6 12 0 8515.42 8686.13 76.32 o
-3 12 0 4477.12 5328.58 92.23 o
-9 12 0 5131.74 4899.57 64.59 o
0 12 0 1264.63 1062.85 138.03 o
-12 12 0 1322.77 1327.47 96.63 o
-5 13 0 4476.16 4525.52 89.91 o
-8 13 0 4491.92 4862.16 76.08 o
-2 13 0 1726.32 1951.40 98.95 o
-11 13 0 1944.71 1873.41 69.04 o
-7 14 0 21897.20 21312.70 93.17 o
-4 14 0 13926.10 12907.10 97.34 o
-10 14 0 14119.20 13970.20 78.81 o
-1 14 0 1991.22 2317.42 112.76 o
-13 14 0 2380.62 2347.85 80.56 o
-6 15 0 1940.50 1937.70 87.45 o
-9 15 0 1826.04 2121.67 75.94 o
-3 15 0 5631.65 5273.55 101.46 o
-12 15 0 5739.75 5638.21 85.32 o
-8 16 0 18600.30 17994.00 109.14 o
-5 16 0 24812.30 22889.10 116.47 o
-11 16 0 25468.40 25029.30 97.87 o
-7 17 0 14743.50 13543.00 122.78 o
-10 17 0 14385.80 14689.30 111.18 o
-2 3 1 19146.40 18742.90 131.07 o
-1 3 -1 18597.80 19257.30 118.75 o
-1 4 1 58252.00 65030.50 158.01 o
-3 4 -1 61084.40 64500.70 156.28 o
-3 5 1 16124.70 14209.70 94.61 o
-2 5 -1 14042.50 16927.10 82.48 o
-5 6 1 80761.60 92128.10 125.31 o
-1 6 -1 83339.70 76135.00 177.03 o
-2 6 1 180442.00 194727.00 302.82 o
-4 6 -1 176987.00 191302.00 368.29 o
-4 7 1 42344.20 39168.20 113.83 o
-3 7 -1 39859.50 43006.30 96.58 o
-1 7 1 106709.00 107582.00 165.45 o
-6 7 -1 110161.00 116154.00 142.69 o
-6 8 1 12889.30 13291.90 62.91 o
-2 8 -1 12943.60 11654.60 95.53 o
-3 8 1 6853.78 7000.81 76.42 o
-5 8 -1 7236.85 6996.75 64.87 o
-8 9 1 19245.20 22091.90 72.46 o
-1 9 -1 20980.40 17735.80 102.99 o
-5 9 1 100179.00 101497.00 156.25 o
-4 9 -1 102079.00 99855.80 138.84 o
-2 9 1 183507.00 172805.00 198.58 o
-7 9 -1 178745.00 201457.00 173.78 o
-7 10 1 28863.50 26918.60 80.04 o
-3 10 -1 25742.10 26948.80 98.62 o
-4 10 1 121581.00 123052.00 167.40 o
-6 10 -1 125613.00 126609.00 139.93 o
-1 10 1 147902.00 132053.00 197.12 o
-9 10 -1 149342.00 159910.00 140.94 o
-9 11 1 21462.80 21004.60 77.03 o
-2 11 -1 20836.00 18610.60 105.00 o
-6 11 1 6151.49 5085.92 69.29 o
-5 11 -1 5491.48 5662.78 69.26 o
-3 11 1 2820.91 3102.96 80.63 o
-8 11 -1 3120.33 3023.00 66.82 o
-11 12 1 6255.79 7101.37 73.85 o
-1 12 -1 6643.88 5872.70 96.96 o
-8 12 1 30670.90 33206.50 86.85 o
-4 12 -1 31527.10 30569.30 105.69 o
-5 12 1 97495.70 93211.10 130.12 o
-7 12 -1 94555.40 100127.00 132.32 o
-2 12 1 129883.00 113389.00 186.99 o
-10 12 -1 128717.00 137911.00 129.55 o
-10 13 1 13585.90 14636.80 78.82 o
-3 13 -1 14077.60 12531.10 95.07 o
-7 13 1 71490.60 70404.50 117.84 o
-6 13 -1 70518.90 68694.50 134.59 o
-4 13 1 116387.00 102377.00 177.63 o
-9 13 -1 118874.00 120887.00 148.24 o
-1 13 1 120517.00 102745.00 186.96 o
-12 13 -1 119438.00 126516.00 130.31 o
-12 14 1 2165.98 2336.12 73.65 o
-2 14 -1 2312.31 1898.97 96.68 o
-9 14 1 2476.41 2348.22 69.07 o
-5 14 -1 2528.45 2293.04 94.39 o
-6 14 1 3044.60 3129.77 80.60 o
-8 14 -1 3116.31 3136.81 78.31 o
-3 14 1 817.95 1037.24 98.89 o
-11 14 -1 764.89 917.62 75.89 o
-14 15 1 4062.21 4273.43 94.45 o
-1 15 -1 3878.40 3996.59 103.66 o
-11 15 1 5107.24 5276.85 80.69 o
-4 15 -1 5014.03 4744.07 101.43 o
-8 15 1 39705.00 38939.20 98.73 o
-7 15 -1 38958.50 38016.10 119.84 o
-5 15 1 69793.20 65291.50 143.31 o
-10 15 -1 72061.20 71272.80 119.57 o
-2 15 1 93933.00 84470.80 185.89 o
-13 15 -1 95644.20 98159.40 135.31 o
-13 16 1 12123.00 12721.80 92.54 o
-3 16 -1 12293.10 11468.90 124.94 o
-10 16 1 13896.20 14165.20 90.33 o
-6 16 -1 14231.90 12062.00 113.51 o
-7 16 1 52837.60 51023.60 137.15 o
-9 16 -1 52977.80 51176.30 144.25 o
-4 16 1 67565.70 59604.20 147.62 o
-12 16 -1 65655.60 69979.50 126.07 o
-9 17 1 3519.46 2940.99 92.12 o
-8 17 -1 2940.76 3103.56 105.91 o
-11 17 -1 5069.95 4291.71 251.23 o
0 1 2 12978.60 12742.60 174.36 o
-1 1 -2 13014.90 13703.50 184.07 o
-2 2 2 24989.00 27182.30 205.53 o
0 2 -2 25685.90 27795.20 203.46 o
-1 3 2 1894.44 2335.32 87.78 o
-2 3 -2 1810.35 2538.05 110.85 o
-3 4 2 34784.10 35941.30 122.97 o
-1 4 -2 34431.50 35735.50 130.26 o
0 4 2 62611.50 65700.90 217.88 o
-4 4 -2 59953.20 71388.40 222.03 o
-5 5 2 186590.00 174802.00 488.50 o
0 5 -2 191527.00 167947.00 482.47 o
-2 5 2 65186.70 63463.60 160.87 o
-3 5 -2 62846.00 71761.00 150.11 o
-4 6 2 18883.90 20700.70 87.31 o
-2 6 -2 19917.30 18678.80 89.80 o
-1 6 2 3861.79 4508.06 69.32 o
-5 6 -2 4352.93 4272.86 67.05 o
-6 7 2 45521.90 47033.80 99.12 o
-1 7 -2 44618.70 42607.00 132.83 o
-3 7 2 43329.00 44385.80 121.04 o
-4 7 -2 44718.20 45173.00 101.84 o
0 7 2 58055.40 58077.90 158.61 o
-7 7 -2 57885.30 62720.60 168.34 o
-8 8 2 229264.00 257337.00 283.85 o
0 8 -2 232950.00 196644.00 454.86 o
-5 8 2 131098.00 137202.00 170.20 o
-3 8 -2 129758.00 130679.00 164.75 o
-2 8 2 57314.50 55300.90 126.57 o
-6 8 -2 57306.50 60976.50 107.10 o
-7 9 2 52303.90 54565.90 98.67 o
-2 9 -2 51884.10 49039.70 125.10 o
-4 9 2 10135.40 10710.20 81.23 o
-5 9 -2 10630.20 10355.20 69.65 o
-1 9 2 5886.55 5600.31 76.24 o
-8 9 -2 6307.10 5944.38 64.71 o
-9 10 2 62831.90 62808.20 98.75 o
-1 10 -2 59723.00 57221.30 141.79 o
-6 10 2 42408.30 45516.20 102.36 o
-4 10 -2 44931.70 40638.10 112.11 o
-3 10 2 38341.90 37183.40 109.07 o
-7 10 -2 38707.70 39905.10 90.13 o
0 10 2 13131.60 10772.40 132.28 o
-10 10 -2 11635.30 14117.60 97.36 o
-11 11 2 203376.00 220005.00 249.89 o
0 11 -2 204184.00 184090.00 333.34 o
-8 11 2 175918.00 190396.00 163.47 o
-3 11 -2 175980.00 166186.00 197.21 o
-5 11 2 89048.80 83822.60 142.35 o
-6 11 -2 84294.40 90121.90 132.08 o
-2 11 2 27507.10 26464.60 100.79 o
-9 11 -2 28866.00 28795.90 84.46 o
-10 12 2 55988.10 56310.30 102.43 o
-2 12 -2 54254.70 52958.50 126.12 o
-7 12 2 18454.10 20089.80 81.49 o
-5 12 -2 19662.30 17725.00 95.53 o
-4 12 2 9877.33 10377.30 92.57 o
-8 12 -2 10755.90 10564.10 74.10 o
-1 12 2 985.99 1143.20 96.61 o
-11 12 -2 1067.15 1177.76 59.81 o
-12 13 2 37630.80 39513.50 103.36 o
-1 13 -2 38407.00 35100.70 122.21 o
-9 13 2 40559.40 42513.20 94.29 o
-4 13 -2 41581.80 38119.50 117.94 o
-6 13 2 22879.10 21865.20 93.30 o
-7 13 -2 22537.90 22597.50 102.61 o
-3 13 2 2757.81 2537.55 92.11 o
-10 13 -2 2780.65 2876.09 71.38 o
0 13 2 6217.19 5958.69 168.40 o
-13 13 -2 6447.38 6533.96 115.36 o
-14 14 2 102239.00 102196.00 196.38 o
0 14 -2 99366.30 96884.50 234.83 o
-11 14 2 139719.00 146078.00 148.89 o
-3 14 -2 141667.00 129729.00 188.79 o
-8 14 2 97475.60 100186.00 128.90 o
-6 14 -2 98149.70 94175.30 158.14 o
-5 14 2 37830.90 34601.10 115.17 o
-9 14 -2 36621.80 38905.50 117.43 o
-2 14 2 1540.24 1750.89 103.54 o
-12 14 -2 1789.59 1785.65 73.64 o
-13 15 2 23869.90 24802.80 100.11 o
-2 15 -2 24050.00 22888.80 111.77 o
-10 15 2 27195.80 28751.80 95.68 o
-5 15 -2 28350.50 25633.80 121.43 o
-7 15 2 26915.00 25688.50 98.02 o
-8 15 -2 25731.80 26562.60 114.28 o
-4 15 2 11774.70 10675.70 120.32 o
-11 15 -2 11982.90 12160.20 97.19 o
-1 15 2 979.86 800.39 124.20 o
-14 15 -2 990.91 1062.59 85.10 o
-12 16 2 19133.80 19536.10 97.53 o
-4 16 -2 19323.60 17717.30 125.41 o
-9 16 2 8689.09 8259.18 94.69 o
-7 16 -2 8220.28 8076.99 110.83 o
-6 16 2 2913.08 2785.90 96.70 o
-10 16 -2 2901.23 2891.79 101.31 o
-3 16 2 4034.46 3107.64 126.70 o
-13 16 -2 3552.44 4039.59 103.64 o
-8 17 2 26341.60 27104.80 109.54 o
-9 17 -2 27400.20 24787.80 142.24 o
-3 6 3 9527.27 10498.00 88.47 o
-3 6 -3 9427.41 10401.10 86.13 o
-5 7 3 133786.00 136451.00 172.24 o
-2 7 -3 129636.00 140507.00 184.72 o
-2 7 3 120051.00 130682.00 172.50 o
-5 7 -3 122012.00 126541.00 183.32 o
-7 8 3 84931.60 90680.40 124.17 o
-1 8 -3 86415.70 82903.30 154.17 o
-4 8 3 65686.60 65508.40 132.53 o
-4 8 -3 63986.70 66410.40 129.87 o
-1 8 3 68378.90 67212.70 122.37 o
-7 8 -3 68127.80 73028.50 127.24 o
-6 9 3 1947.70 2657.43 69.08 o
-3 9 -3 2448.34 2015.85 78.33 o
-3 9 3 6612.23 6107.14 83.25 o
-6 9 -3 6238.78 7110.68 73.97 o
-8 10 3 39317.30 37258.20 90.02 o
-2 10 -3 35840.80 37463.20 113.41 o
-5 10 3 44346.90 45443.20 109.60 o
-5 10 -3 44384.60 44689.30 107.22 o
-2 10 3 40549.50 42511.50 116.18 o
-8 10 -3 45408.40 42995.10 97.57 o
-10 11 3 5988.68 6206.42 71.55 o
-1 11 -3 6157.88 5761.61 83.10 o
-7 11 3 10684.40 12423.20 71.82 o
-4 11 -3 12584.00 10097.10 85.84 o
-4 11 3 18480.80 16655.60 97.86 o
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