#------------------------------------------------------------------------------
#$Date: 2021-05-18 17:36:50 +0100 (Tue, 18 May 2021) $
#$Revision: 265307 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/01/3000101.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_3000101
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                   12.5685(14)
_cell_length_b                   12.5685(14)
_cell_length_c                   12.7714(18)
_cell_measurement_temperature    298
_cell_volume                     1747.2(4)
_diffrn_ambient_temperature      298
_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  0.0824
_diffrn_reflns_av_unetI/netI     0.0039
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5177
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    10.089
_exptl_crystal_density_diffrn    3.8142
_exptl_crystal_F_000             1764
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.79
_refine_ls_abs_structure_details
'  516 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       3900(200)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.67
_refine_ls_goodness_of_fit_ref   2.66
_refine_ls_number_constraints    1
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1041
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.0123
_refine_ls_shift/su_mean         0.0018
_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          0.0304
_refine_ls_wR_factor_ref         0.0305
_reflns_number_gt                1030
_reflns_number_total             1041
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b-BaB2O4_298K.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               3000101
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 0.0210(5) -0.1015(5) 0.2422(5) Uani 0.0154(19) 18 1 d . . .
B2 B 0.0421(6) -0.0873(6) 0.5031(5) Uani 0.017(2) 18 1 d . . .
Ba1 Ba 0.36080(2) 0.35774(2) 0.379938(15) Uani 0.01445(13) 18 1 d . . .
O1 O -0.0410(4) 0.0829(4) 0.5008(4) Uani 0.0223(15) 18 1 d . . .
O2 O 0.1636(4) 0.2493(4) 0.5088(4) Uani 0.0216(14) 18 1 d . . .
O3 O 0.1182(3) 0.0210(4) 0.2440(4) Uani 0.0215(14) 18 1 d . . .
O4 O 0.0460(4) 0.2383(3) 0.7350(3) Uani 0.0191(14) 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 0.011(3) 0.014(2) 0.021(2) 0.005(2) 0.0024(19) 0.0027(19)
B2 B 0.012(2) 0.015(2) 0.024(2) 0.006(2) -0.001(2) -0.003(2)
Ba1 Ba 0.01057(17) 0.01107(19) 0.02176(17) 0.00545(10) -0.00051(14)
-0.00003(15)
O1 O 0.0129(18) 0.0125(17) 0.043(2) 0.0071(14) 0.0000(16) 0.0010(16)
O2 O 0.0159(17) 0.0144(17) 0.034(2) 0.0074(14) 0.0071(16) 0.0029(15)
O3 O 0.0108(16) 0.0091(18) 0.045(2) 0.0054(14) 0.0000(15) -0.0001(15)
O4 O 0.0177(17) 0.0118(17) 0.0264(17) 0.0064(15) 0.0022(14) -0.0017(14)
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_555 124.4(7)
B1 O3 B1 . . 2_555 123.8(5)
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(8)
O1 B2 . 3_555 1.400(7)
O2 B2 . 2_555 1.323(9)
O3 B1 . . 1.408(6)
O3 B1 . 2_555 1.393(11)
O4 B1 . 6_555 1.329(10)
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 67005.00 81715.50 256.04 o
-2 4 0 178394.00 139898.00 676.63 o
-1 5 0 146040.00 179794.00 254.74 o
-4 5 0 152215.00 119319.00 514.22 o
-3 6 0 225417.00 213386.00 356.93 o
0 6 0 151530.00 172247.00 233.33 o
-6 6 0 149452.00 139577.00 325.86 o
-2 7 0 68564.50 73392.10 115.37 o
-5 7 0 71072.00 70807.10 139.40 o
-4 8 0 74991.00 76723.40 128.20 o
-1 8 0 22360.40 24253.90 71.27 o
-7 8 0 21057.10 19542.40 100.62 o
-3 9 0 129265.00 137556.00 144.20 o
-6 9 0 128648.00 125288.00 168.60 o
0 9 0 60939.80 63756.10 136.65 o
-9 9 0 59048.70 52223.60 189.48 o
-5 10 0 542.98 1163.95 60.00 o
-2 10 0 196.24 539.79 52.78 o
-8 10 0 70.84 199.10 79.16 <
-4 11 0 17293.40 17291.50 75.43 o
-7 11 0 16745.60 15654.10 82.70 o
-1 11 0 6971.66 7530.78 57.87 o
-10 11 0 6731.18 6085.25 84.38 o
-6 12 0 8780.17 8954.55 72.45 o
-3 12 0 4951.18 5250.68 60.19 o
-9 12 0 5601.49 5648.21 89.12 o
0 12 0 1269.13 1236.36 88.83 o
-12 12 0 1364.70 1123.60 134.45 o
-5 13 0 2952.34 3266.57 72.11 o
-8 13 0 2960.40 2898.83 76.92 o
-2 13 0 1147.56 1473.90 57.61 o
-11 13 0 1317.41 1258.00 86.43 o
-7 14 0 17588.00 17284.70 84.93 o
-4 14 0 11243.60 11457.00 72.48 o
-10 14 0 11381.10 10368.30 89.40 o
-1 14 0 1718.04 2055.40 72.04 o
-13 14 0 2024.45 1733.97 91.26 o
-6 15 0 1056.84 1317.73 67.21 o
-9 15 0 976.53 1092.06 86.40 o
-3 15 0 3842.62 3839.51 74.53 o
-12 15 0 3899.89 3560.75 91.36 o
-8 16 0 12593.40 12255.10 96.67 o
-5 16 0 17268.10 17484.70 89.65 o
-11 16 0 17744.30 15725.00 106.64 o
-7 17 0 10842.30 10593.50 96.55 o
-10 17 0 10560.70 9957.14 111.01 o
-2 3 1 18206.40 18573.40 114.21 o
-1 3 -1 17681.30 18376.60 124.17 o
-1 4 1 55254.80 61295.60 152.00 o
-3 4 -1 57955.70 62577.20 155.60 o
-3 5 1 15708.80 16515.70 79.12 o
-2 5 -1 13690.90 13753.00 93.59 o
-5 6 1 76639.50 72179.20 171.43 o
-1 6 -1 79139.40 87251.80 123.64 o
-2 6 1 169863.00 199809.00 232.33 o
-4 6 -1 166598.00 170071.00 359.22 o
-4 7 1 38955.60 39643.20 91.00 o
-3 7 -1 36635.80 35785.10 105.84 o
-1 7 1 97034.70 105549.00 134.78 o
-6 7 -1 100193.00 98148.10 159.62 o
-6 8 1 12210.50 11273.50 97.29 o
-2 8 -1 12251.90 12692.10 60.81 o
-3 8 1 6447.64 6583.88 62.84 o
-5 8 -1 6806.41 6589.07 79.79 o
-8 9 1 18117.10 16814.10 97.60 o
-1 9 -1 19673.30 20721.30 65.98 o
-5 9 1 90741.80 91452.40 134.00 o
-4 9 -1 92458.50 91700.50 147.38 o
-2 9 1 164649.00 180603.00 167.54 o
-7 9 -1 160395.00 155358.00 189.19 o
-7 10 1 25580.00 24403.00 95.73 o
-3 10 -1 22812.50 23410.10 75.90 o
-4 10 1 106584.00 111013.00 129.17 o
-6 10 -1 110209.00 107418.00 156.01 o
-1 10 1 128135.00 139735.00 130.18 o
-9 10 -1 129439.00 116284.00 183.50 o
-9 11 1 19504.10 16812.60 102.29 o
-2 11 -1 18889.70 19212.20 70.60 o
-6 11 1 5415.78 5185.50 65.06 o
-5 11 -1 4813.81 4631.36 62.62 o
-3 11 1 2583.23 2668.12 60.09 o
-8 11 -1 2862.16 2649.49 69.72 o
-11 12 1 5942.08 5433.67 91.52 o
-1 12 -1 6294.22 6598.60 65.05 o
-8 12 1 27240.30 26672.80 100.37 o
-4 12 -1 28029.00 29980.20 80.83 o
-5 12 1 84473.30 85815.50 130.21 o
-7 12 -1 81864.60 80505.30 122.32 o
-2 12 1 108973.00 113579.00 118.90 o
-10 12 -1 107896.00 93891.10 170.48 o
-10 13 1 11243.30 10612.90 87.01 o
-3 13 -1 11605.60 12232.80 70.11 o
-7 13 1 59520.80 56912.30 122.47 o
-6 13 -1 58711.30 59064.50 109.92 o
-4 13 1 96321.40 100595.00 133.00 o
-9 13 -1 98453.70 84364.30 163.91 o
-1 13 1 97156.20 100651.00 119.72 o
-12 13 -1 96337.00 83554.70 168.03 o
-12 14 1 1660.50 1527.12 84.04 o
-2 14 -1 1796.17 1757.78 69.64 o
-9 14 1 1929.20 1729.22 84.06 o
-5 14 -1 1985.27 1858.98 64.85 o
-6 14 1 2476.70 2392.97 79.29 o
-8 14 -1 2539.81 2520.42 74.48 o
-3 14 1 649.16 746.29 64.79 o
-11 14 -1 601.57 827.85 93.58 o
-14 15 1 2630.71 2700.23 98.50 o
-1 15 -1 2481.80 2707.20 86.48 o
-11 15 1 4675.32 4315.45 96.22 o
-4 15 -1 4616.07 4661.67 69.76 o
-8 15 1 32762.00 31661.60 107.69 o
-7 15 -1 32194.40 32005.50 95.42 o
-5 15 1 55860.10 56540.80 111.63 o
-10 15 -1 57658.20 52525.40 129.13 o
-2 15 1 72618.00 74687.20 122.53 o
-13 15 -1 73858.20 64791.80 167.66 o
-13 16 1 9086.39 8256.11 113.33 o
-3 16 -1 9216.75 9373.22 86.81 o
-10 16 1 10841.50 9480.09 106.22 o
-6 16 -1 11089.70 11350.20 79.68 o
-7 16 1 41412.10 39901.50 132.71 o
-9 16 -1 41475.80 39807.10 125.34 o
-4 16 1 51978.20 53965.90 116.14 o
-12 16 -1 50534.30 46246.30 140.73 o
-9 17 1 2537.84 2346.93 96.09 o
-8 17 -1 2105.73 2046.15 79.25 o
0 1 2 12479.50 12821.40 172.30 o
-1 1 -2 12513.70 11824.80 162.19 o
-2 2 2 23930.00 26038.60 199.66 o
0 2 -2 24592.00 25963.00 202.67 o
-1 3 2 1856.43 2377.37 98.86 o
-2 3 -2 1775.37 2367.20 81.96 o
-3 4 2 33036.20 34061.20 126.07 o
-1 4 -2 32689.80 34708.00 120.83 o
0 4 2 59560.30 68309.30 220.25 o
-4 4 -2 57036.00 62123.80 205.88 o
-5 5 2 173554.00 157812.00 468.49 o
0 5 -2 178209.00 193806.00 356.58 o
-2 5 2 61515.60 68313.30 144.34 o
-3 5 -2 59308.20 59879.40 157.12 o
-4 6 2 17338.80 17438.20 86.19 o
-2 6 -2 18299.30 18802.40 86.32 o
-1 6 2 3538.11 3843.25 65.10 o
-5 6 -2 3999.83 4205.33 65.14 o
-6 7 2 41469.70 38435.20 126.10 o
-1 7 -2 40614.40 43009.40 93.22 o
-3 7 2 40503.40 42567.80 98.62 o
-4 7 -2 41824.10 41768.00 116.52 o
0 7 2 54705.20 58853.20 163.24 o
-7 7 -2 54551.80 55051.20 155.56 o
-8 8 2 203897.00 177495.00 439.23 o
0 8 -2 207202.00 228034.00 272.38 o
-5 8 2 118885.00 118984.00 155.57 o
-3 8 -2 117645.00 125585.00 163.55 o
-2 8 2 51986.70 55349.00 104.08 o
-6 8 -2 51998.60 50249.60 121.85 o
-7 9 2 46079.00 42946.70 117.83 o
-2 9 -2 45667.20 47571.20 92.72 o
-4 9 2 8648.50 8966.25 65.34 o
-5 9 -2 9089.84 9045.35 77.48 o
-1 9 2 5288.78 5180.25 62.67 o
-8 9 -2 5688.52 5056.79 72.34 o
-9 10 2 54509.60 49597.30 132.89 o
-1 10 -2 51819.40 55276.00 95.07 o
-6 10 2 37756.50 36467.00 109.19 o
-4 10 -2 40014.30 41062.80 101.95 o
-3 10 2 35140.40 36453.30 86.60 o
-7 10 -2 35457.30 33226.10 103.95 o
0 10 2 12298.20 13238.80 92.04 o
-10 10 -2 10925.40 9926.90 137.91 o
-11 11 2 168665.00 154690.00 300.91 o
0 11 -2 169438.00 183154.00 228.48 o
-8 11 2 151785.00 144668.00 182.92 o
-3 11 -2 151877.00 160802.00 150.65 o
-5 11 2 78129.30 80188.90 127.71 o
-6 11 -2 73937.10 72666.40 134.93 o
-2 11 2 24009.20 25603.60 80.64 o
-9 11 -2 25189.70 23124.70 90.49 o
-10 12 2 46413.20 43154.40 116.45 o
-2 12 -2 44965.80 46752.60 94.05 o
-7 12 2 15232.20 14664.80 84.92 o
-5 12 -2 16272.80 16970.90 75.28 o
-4 12 2 8007.92 8356.30 67.56 o
-8 12 -2 8741.47 8223.24 84.50 o
-1 12 2 807.09 907.20 60.00 o
-11 12 -2 862.17 756.03 96.00 o
-12 13 2 30641.20 28172.40 110.05 o
-1 13 -2 31231.60 31842.60 90.52 o
-9 13 2 33617.40 31413.40 110.43 o
-4 13 -2 34467.50 36388.70 90.85 o
-6 13 2 19806.60 19380.70 94.85 o
-7 13 -2 19533.50 19014.80 87.54 o
-3 13 2 2753.35 2854.90 67.29 o
-10 13 -2 2759.78 2653.05 86.51 o
0 13 2 4620.54 4861.62 101.03 o
-13 13 -2 4878.24 4325.87 134.73 o
-14 14 2 78626.40 73741.50 210.77 o
0 14 -2 76409.50 78006.30 187.96 o
-11 14 2 111345.00 104223.00 166.73 o
-3 14 -2 112868.00 114904.00 133.50 o
-8 14 2 79907.90 77524.00 141.31 o
-6 14 -2 80446.80 81924.10 118.64 o
-5 14 2 31332.50 31610.20 110.13 o
-9 14 -2 30340.20 28525.70 107.62 o
-2 14 2 1568.70 1810.35 67.23 o
-12 14 -2 1780.45 1690.52 98.45 o
-13 15 2 18559.20 17917.00 101.84 o
-2 15 -2 18705.20 19383.30 92.15 o
-10 15 2 21353.20 20557.90 114.21 o
-5 15 -2 22258.60 22876.50 87.53 o
-7 15 2 20992.00 20578.70 106.92 o
-8 15 -2 20089.70 19802.30 85.00 o
-4 15 2 8767.24 9185.04 81.99 o
-11 15 -2 8929.34 7823.36 110.93 o
-1 15 2 586.79 693.45 76.78 o
-14 15 -2 574.59 489.49 115.17 o
-12 16 2 14571.50 13546.30 111.27 o
-4 16 -2 14706.10 15160.90 89.51 o
-9 16 2 6928.04 6481.36 103.57 o
-7 16 -2 6572.62 6622.07 79.46 o
-6 16 2 2726.66 2664.41 100.91 o
-10 16 -2 2722.50 2558.69 93.70 o
-3 16 2 2803.65 3075.25 86.49 o
-13 16 -2 2464.46 2130.64 115.30 o
-8 17 2 20409.20 19475.20 128.62 o
-9 17 -2 21210.00 21249.20 101.97 o
-1 5 3 327367.00 370584.00 737.46 o
-3 6 3 8655.88 9473.93 80.16 o
-3 6 -3 8562.51 9363.34 82.58 o
-5 7 3 128316.00 136082.00 183.67 o
-2 7 -3 124395.00 130330.00 166.27 o
-2 7 3 114816.00 122049.00 181.00 o
-5 7 -3 116722.00 127012.00 170.38 o
-7 8 3 80681.80 78638.20 150.73 o
-1 8 -3 82055.80 86027.40 119.70 o
-4 8 3 63672.00 65198.80 125.97 o
-4 8 -3 62082.80 63588.40 125.75 o
-1 8 3 65810.50 69828.70 122.97 o
-7 8 -3 65598.50 65160.50 120.38 o
-6 9 3 1610.26 1691.33 64.87 o
-3 9 -3 2042.13 2228.03 69.70 o
-3 9 3 5593.72 5855.98 72.36 o
-6 9 -3 5274.37 5044.02 79.57 o
-8 10 3 36557.80 34647.60 106.34 o
-2 10 -3 33412.10 34042.50 83.87 o
-5 10 3 41477.50 41603.60 104.50 o
-5 10 -3 41525.00 42187.50 106.99 o
-2 10 3 37690.10 39662.70 89.11 o
-8 10 -3 42061.40 39161.60 111.79 o
-10 11 3 5794.45 5506.83 74.68 o
-1 11 -3 5951.31 6256.73 62.64 o
-7 11 3 10234.80 9586.79 82.23 o
-4 11 -3 12057.90 12395.70 67.82 o
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