#------------------------------------------------------------------------------
#$Date: 2021-05-18 17:36:50 +0100 (Tue, 18 May 2021) $
#$Revision: 265307 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/01/3000104.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_3000104
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                   12.5868(18)
_cell_length_b                   12.5868(18)
_cell_length_c                   12.709(2)
_cell_measurement_temperature    123
_cell_volume                     1743.7(4)
_diffrn_ambient_temperature      123
_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  0.0786
_diffrn_reflns_av_unetI/netI     0.0034
_diffrn_reflns_limit_h_max       17
_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            5100
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    10.11
_exptl_crystal_density_diffrn    3.8219
_exptl_crystal_F_000             1764
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.94
_refine_ls_abs_structure_details
'  509 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       3600(200)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.84
_refine_ls_goodness_of_fit_ref   2.84
_refine_ls_number_constraints    1
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.0040
_refine_ls_shift/su_mean         0.0013
_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          0.0315
_refine_ls_wR_factor_ref         0.0315
_reflns_number_gt                1027
_reflns_number_total             1033
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b-BaB2O4_123K.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               3000104
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) -0.1016(5) 0.2428(5) Uani 0.0085(19) 18 1 d . . .
B2 B 0.0428(5) -0.0872(5) 0.5039(4) Uani 0.0100(18) 18 1 d . . .
Ba1 Ba 0.36136(2) 0.35829(2) 0.379896(14) Uani 0.00751(13) 18 1 d . . .
O1 O -0.0412(4) 0.0833(4) 0.5014(3) Uani 0.0113(13) 18 1 d . . .
O2 O 0.1638(4) 0.2497(4) 0.5094(3) Uani 0.0117(13) 18 1 d . . .
O3 O 0.1185(3) 0.0210(3) 0.2445(3) Uani 0.0117(13) 18 1 d . . .
O4 O 0.0452(3) 0.2383(3) 0.7349(3) Uani 0.0101(13) 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 0.007(2) 0.008(2) 0.011(2) 0.0040(19) -0.0018(18) 0.0003(18)
B2 B 0.005(2) 0.009(2) 0.013(2) 0.0014(19) -0.0010(19) -0.0015(19)
Ba1 Ba 0.00546(17) 0.00543(18) 0.01174(17) 0.00280(10) -0.00026(13) 0.00001(13)
O1 O 0.0061(16) 0.0072(16) 0.0210(18) 0.0035(13) -0.0004(14) 0.0005(14)
O2 O 0.0106(16) 0.0076(16) 0.0172(18) 0.0048(13) 0.0036(14) 0.0017(13)
O3 O 0.0075(15) 0.0044(17) 0.0253(19) 0.0046(14) 0.0018(13) 0.0012(14)
O4 O 0.0093(15) 0.0073(16) 0.0124(15) 0.0031(14) 0.0012(12) -0.0017(13)
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_555 124.3(7)
B1 O3 B1 . . 2_555 123.5(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 1.417(8)
O1 B2 . 3_555 1.413(6)
O2 B2 . 2_555 1.323(8)
O3 B1 . . 1.412(6)
O3 B1 . 2_555 1.398(11)
O4 B1 . 6_555 1.335(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 67878.30 82613.40 262.09 o
-1 5 0 149869.00 177820.00 364.93 o
-4 5 0 156247.00 122180.00 519.30 o
-3 6 0 229829.00 302192.00 642.00 o
0 6 0 155586.00 181679.00 267.34 o
-6 6 0 153659.00 142071.00 329.02 o
-2 7 0 69837.20 74763.20 120.63 o
-5 7 0 72440.80 72364.90 142.51 o
-4 8 0 79437.90 81641.20 128.82 o
-1 8 0 23676.60 25145.80 83.27 o
-7 8 0 22221.90 21538.90 110.87 o
-3 9 0 137770.00 147669.00 147.93 o
-6 9 0 137211.00 133195.00 172.96 o
0 9 0 64879.60 67348.10 140.28 o
-9 9 0 62819.30 54294.10 199.70 o
-5 10 0 212.56 643.22 69.00 o
-2 10 0 434.05 687.69 56.69 o
-8 10 0 263.95 330.24 88.72 o
-4 11 0 20646.90 20428.10 82.61 o
-7 11 0 19933.10 18745.60 95.08 o
-1 11 0 7961.77 8704.59 64.42 o
-10 11 0 7698.23 6996.08 94.14 o
-6 12 0 8382.10 8494.73 76.84 o
-3 12 0 4345.90 4735.07 66.73 o
-9 12 0 4994.58 4920.13 91.48 o
0 12 0 1411.49 2189.93 91.25 o
-12 12 0 1443.43 1235.56 115.91 o
-5 13 0 5171.87 5607.20 76.64 o
-8 13 0 5208.20 5105.44 86.53 o
-2 13 0 2054.90 2373.34 69.08 o
-11 13 0 2275.77 2124.45 96.23 o
-7 14 0 23533.50 23413.40 94.98 o
-4 14 0 14711.00 14757.40 82.03 o
-10 14 0 14893.00 13389.20 99.44 o
-1 14 0 2107.65 2402.76 81.41 o
-13 14 0 2536.09 2435.42 113.50 o
-6 15 0 2312.70 2605.43 76.49 o
-9 15 0 2181.98 2141.42 91.28 o
-3 15 0 6369.19 6384.54 79.13 o
-12 15 0 6510.44 6043.78 106.33 o
-8 16 0 21030.50 20763.60 114.66 o
-5 16 0 28487.10 28740.40 97.59 o
-11 16 0 29246.40 26271.40 115.15 o
-7 17 0 16386.30 15805.50 109.36 o
-10 17 0 16006.40 14761.10 124.25 o
-2 3 1 19514.20 19640.20 122.49 o
-1 3 -1 18962.50 19159.60 132.71 o
-1 4 1 59252.10 65949.70 158.81 o
-3 4 -1 62117.90 67643.60 159.71 o
-3 5 1 16349.20 17084.70 83.72 o
-2 5 -1 14226.30 14275.70 96.05 o
-5 6 1 82304.80 77863.40 181.52 o
-1 6 -1 84920.60 95084.30 126.93 o
-4 6 -1 180470.00 156526.00 513.34 o
-4 7 1 43486.20 44351.80 98.85 o
-3 7 -1 40915.90 40429.80 116.69 o
-1 7 1 110531.00 121034.00 144.89 o
-6 7 -1 114194.00 112913.00 173.42 o
-6 8 1 13204.70 11843.30 94.95 o
-2 8 -1 13256.10 13623.00 67.47 o
-3 8 1 7109.02 7275.84 69.53 o
-5 8 -1 7507.47 7326.20 74.53 o
-8 9 1 19524.30 17783.00 107.78 o
-1 9 -1 21342.20 22367.40 72.80 o
-5 9 1 103857.00 104563.00 141.10 o
-4 9 -1 105866.00 106166.00 157.66 o
-2 9 1 190918.00 215754.00 188.43 o
-7 9 -1 185880.00 181925.00 202.12 o
-7 10 1 30005.90 28118.90 101.06 o
-3 10 -1 26739.30 27337.80 80.63 o
-4 10 1 127738.00 134140.00 139.49 o
-6 10 -1 131939.00 130897.00 170.13 o
-1 10 1 155195.00 171889.00 143.61 o
-9 10 -1 156670.00 138987.00 201.81 o
-9 11 1 22339.60 19129.70 107.68 o
-2 11 -1 21718.00 21614.30 80.10 o
-6 11 1 6493.23 6146.64 74.29 o
-5 11 -1 5797.56 5244.84 69.30 o
-3 11 1 2963.18 3044.88 66.68 o
-8 11 -1 3272.69 3178.98 81.51 o
-11 12 1 6224.57 5905.03 98.95 o
-1 12 -1 6623.88 6997.78 69.28 o
-8 12 1 32071.90 31372.00 105.81 o
-4 12 -1 32966.40 34395.90 90.75 o
-5 12 1 103001.00 105788.00 134.81 o
-7 12 -1 99921.40 98562.30 131.90 o
-2 12 1 138038.00 148459.00 131.73 o
-10 12 -1 136871.00 121572.00 188.05 o
-10 13 1 14733.60 13605.30 96.99 o
-3 13 -1 15299.10 15620.10 79.61 o
-7 13 1 76048.60 72614.20 137.09 o
-6 13 -1 74936.90 75815.80 124.07 o
-4 13 1 123967.00 130874.00 148.88 o
-9 13 -1 126609.00 109162.00 181.07 o
-1 13 1 129712.00 136127.00 132.62 o
-12 13 -1 128508.00 112526.00 190.85 o
-12 14 1 2386.98 2247.76 93.76 o
-2 14 -1 2557.29 2529.29 71.56 o
-9 14 1 2721.16 2455.70 86.38 o
-5 14 -1 2768.01 2722.33 74.04 o
-6 14 1 3321.67 3229.43 79.01 o
-8 14 -1 3388.70 3266.60 81.48 o
-3 14 1 876.82 958.98 73.96 o
-11 14 -1 819.05 1055.09 101.07 o
-14 15 1 4668.62 4695.80 106.22 o
-1 15 -1 4462.62 5073.17 91.39 o
-11 15 1 5217.76 5209.35 101.32 o
-4 15 -1 5110.12 5270.81 81.55 o
-8 15 1 42390.70 40467.60 123.68 o
-7 15 -1 41530.20 41184.80 100.92 o
-5 15 1 75150.20 77332.90 120.74 o
-10 15 -1 77628.70 70879.30 146.62 o
-2 15 1 103171.00 105932.00 140.48 o
-13 15 -1 105126.00 91600.10 192.70 o
-13 16 1 13681.60 12759.90 124.10 o
-3 16 -1 13837.20 14230.50 101.77 o
-10 16 1 14789.30 13157.70 114.26 o
-6 16 -1 15152.70 15214.90 91.93 o
-7 16 1 58433.50 56175.20 139.87 o
-9 16 -1 58722.90 55148.60 137.34 o
-4 16 1 74297.60 77325.40 125.54 o
-12 16 -1 72176.40 64388.40 153.56 o
-9 17 1 3844.80 3592.46 106.17 o
-8 17 -1 3180.33 3109.90 93.79 o
-6 17 1 5083.74 4489.15 210.00 o
0 1 2 13145.80 13933.10 189.73 o
-1 1 -2 13182.20 12778.40 179.35 o
-2 2 2 25347.70 28608.00 207.44 o
0 2 -2 26076.40 27802.60 213.21 o
-1 3 2 1956.05 2409.60 116.39 o
-2 3 -2 1869.97 2631.90 91.61 o
-3 4 2 35632.10 36426.60 134.78 o
-1 4 -2 35242.00 37049.10 129.40 o
0 4 2 63523.40 71332.90 234.22 o
-4 4 -2 60825.80 65697.20 213.96 o
-5 5 2 192119.00 169764.00 484.04 o
0 5 -2 197267.00 183108.00 503.02 o
-2 5 2 66643.10 74271.50 153.82 o
-3 5 -2 64199.70 65069.00 166.92 o
-4 6 2 19455.10 19099.00 93.70 o
-2 6 -2 20530.30 21179.20 91.30 o
-1 6 2 3838.12 4200.64 71.83 o
-5 6 -2 4337.59 4741.29 76.83 o
-6 7 2 46553.50 43443.70 134.98 o
-1 7 -2 45580.10 48653.60 101.13 o
-3 7 2 44540.10 46394.10 104.01 o
-4 7 -2 46010.20 45807.70 125.03 o
0 7 2 60144.50 65010.60 167.88 o
-7 7 -2 59951.50 59700.40 165.22 o
-8 8 2 239943.00 208194.00 464.20 o
0 8 -2 243930.00 277599.00 290.25 o
-5 8 2 135842.00 136325.00 169.43 o
-3 8 -2 134461.00 142277.00 169.21 o
-2 8 2 58991.20 63363.70 109.84 o
-6 8 -2 58957.10 56884.00 130.76 o
-7 9 2 54524.70 51523.90 126.71 o
-2 9 -2 54073.20 57092.50 100.82 o
-4 9 2 10691.90 10845.20 69.70 o
-5 9 -2 11220.00 10907.90 84.67 o
-1 9 2 6226.71 6257.64 69.36 o
-8 9 -2 6672.70 5809.01 79.30 o
-9 10 2 66135.60 60369.30 145.01 o
-1 10 -2 62781.70 66041.00 100.74 o
-6 10 2 43765.70 42219.80 112.44 o
-4 10 -2 46443.00 48120.90 94.76 o
-3 10 2 39964.20 41199.60 91.65 o
-7 10 -2 40348.80 38497.60 109.51 o
0 10 2 13442.40 14374.90 99.53 o
-10 10 -2 11825.00 10848.70 136.70 o
-11 11 2 215775.00 195493.00 337.72 o
0 11 -2 216651.00 240170.00 261.86 o
-8 11 2 185572.00 176281.00 201.82 o
-3 11 -2 185644.00 205302.00 168.19 o
-5 11 2 93140.90 95099.40 134.67 o
-6 11 -2 88072.20 87453.00 142.08 o
-2 11 2 29185.70 30133.50 88.06 o
-9 11 -2 30688.00 28400.00 103.26 o
-10 12 2 60708.10 56845.20 128.11 o
-2 12 -2 58798.30 60533.70 102.36 o
-7 12 2 19305.80 18830.30 97.40 o
-5 12 -2 20612.90 21244.50 82.49 o
-4 12 2 10728.60 11252.20 76.95 o
-8 12 -2 11686.30 10810.10 91.91 o
-1 12 2 1086.29 1292.02 64.11 o
-11 12 -2 1157.55 946.86 98.63 o
-12 13 2 41121.40 37655.30 121.14 o
-1 13 -2 41974.30 43077.30 108.58 o
-9 13 2 43315.30 40711.60 116.46 o
-4 13 -2 44457.50 45022.10 93.74 o
-6 13 2 24148.40 23888.20 102.61 o
-7 13 -2 23799.30 23237.30 90.08 o
-3 13 2 2639.39 2783.95 71.57 o
-10 13 -2 2677.30 2413.80 91.32 o
0 13 2 6865.96 7077.29 108.84 o
-13 13 -2 7100.80 6239.54 173.18 o
-14 14 2 111450.00 105025.00 237.75 o
0 14 -2 108358.00 112898.00 195.64 o
-11 14 2 151109.00 139901.00 187.49 o
-3 14 -2 153205.00 160215.00 152.84 o
-8 14 2 104893.00 102283.00 159.80 o
-6 14 -2 105549.00 107635.00 131.03 o
-5 14 2 40608.10 40993.00 121.15 o
-9 14 -2 39199.30 36437.40 113.49 o
-2 14 2 1545.76 1861.95 69.05 o
-12 14 -2 1816.69 1756.17 106.06 o
-13 15 2 26005.00 24573.60 117.45 o
-2 15 -2 26153.80 26982.20 104.96 o
-10 15 2 29455.30 28007.20 120.25 o
-5 15 -2 30816.90 31367.80 100.28 o
-7 15 2 29335.80 28790.50 122.77 o
-8 15 -2 28036.80 27637.80 97.64 o
-4 15 2 12971.30 13392.40 99.28 o
-11 15 -2 13263.40 11694.20 124.12 o
-1 15 2 1150.11 1284.53 83.83 o
-14 15 -2 1163.24 1225.36 123.28 o
-12 16 2 20960.70 19717.40 127.08 o
-4 16 -2 21224.20 21394.80 99.68 o
-9 16 2 9313.12 8710.20 113.92 o
-7 16 -2 8789.92 8692.85 89.13 o
-6 16 2 3049.17 2937.03 106.13 o
-10 16 -2 3039.59 3062.89 96.26 o
-3 16 2 4525.45 4603.95 103.74 o
-13 16 -2 3966.98 3493.91 130.87 o
-8 17 2 28721.60 26887.80 145.10 o
-9 17 -2 29925.40 29575.60 112.64 o
-4 5 3 307259.00 262977.00 624.19 o
-4 5 -3 334231.00 344444.00 716.63 o
-3 6 3 9947.04 10708.70 89.91 o
-3 6 -3 9839.95 10839.50 92.39 o
-5 7 3 136304.00 144861.00 185.41 o
-2 7 -3 131997.00 140686.00 176.09 o
-2 7 3 121779.00 128779.00 185.52 o
-5 7 -3 123813.00 127764.00 171.82 o
-7 8 3 86568.50 84269.50 157.43 o
-1 8 -3 88157.70 94822.60 128.26 o
-4 8 3 66213.90 66608.10 131.71 o
-4 8 -3 64462.60 66228.50 134.12 o
-1 8 3 69330.90 74717.40 128.76 o
-7 8 -3 69040.90 67852.00 120.84 o
-6 9 3 2055.10 2194.58 78.99 o
-3 9 -3 2590.54 2948.93 66.68 o
-3 9 3 7050.12 7662.59 79.35 o
-6 9 -3 6653.87 6259.25 84.28 o
-8 10 3 40293.30 39137.40 116.93 o
-2 10 -3 36661.80 37789.60 91.26 o
-5 10 3 45334.20 45704.80 107.40 o
-5 10 -3 45376.20 46371.20 109.96 o
-2 10 3 41621.20 43887.10 99.24 o
-8 10 -3 46679.10 43731.50 117.50 o
-10 11 3 6054.31 5794.56 84.12 o
-1 11 -3 6222.46 6351.99 74.23 o
-7 11 3 10932.30 10351.30 89.43 o
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