#------------------------------------------------------------------------------
#$Date: 2025-01-01 05:27:36 +0200 (Wed, 01 Jan 2025) $
#$Revision: 297027 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/33/2023339.hkl $
#------------------------------------------------------------------------------
#
# 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_2023339
_cell_angle_alpha                101.781
_cell_angle_beta                 91.365
_cell_angle_gamma                92.345
_cell_length_a                   6.8130
_cell_length_b                   8.0580
_cell_length_c                   16.0110
_exptl_crystal_F_000             500.00
_reflns_d_resolution_high        0.7680
_cod_data_source_file            vx3009Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' BaTPBA P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            212.16
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0 0 1451.65 1669.14 22.90 o
2 0 0 6349.84 6700.02 82.82 o
3 0 0 3789.03 3602.88 55.59 o
4 0 0 2787.72 3109.66 56.74 o
5 0 0 1364.28 1462.41 77.33 o
6 0 0 1094.08 1068.53 169.82 o
7 0 0 5.86 -49.70 49.70 o
8 0 0 91.63 228.25 82.51 o
-8 1 0 459.00 343.16 91.32 o
-7 1 0 1119.05 1128.41 99.49 o
-6 1 0 469.07 575.27 57.75 o
-5 1 0 13.44 27.94 40.59 o
-4 1 0 427.53 457.31 26.94 o
-3 1 0 1768.01 1729.26 38.45 o
-2 1 0 14788.59 14117.42 143.75 o
-1 1 0 970.09 929.46 27.08 o
0 1 0 1.49 -4.44 4.44 o
1 1 0 181.41 202.62 16.94 o
2 1 0 11871.21 11849.55 149.89 o
3 1 0 4013.09 4003.31 74.17 o
4 1 0 799.23 795.24 41.09 o
5 1 0 117.51 35.87 36.15 o
6 1 0 516.99 574.35 86.14 o
7 1 0 653.75 562.59 108.45 o
8 1 0 434.73 371.91 146.38 o
-8 2 0 142.27 45.05 74.18 o
-7 2 0 89.68 -26.62 49.93 o
-6 2 0 150.11 74.95 48.18 o
-5 2 0 2624.10 2548.41 116.19 o
-4 2 0 2605.49 2670.11 60.52 o
-3 2 0 2654.23 2692.02 50.74 o
-2 2 0 2050.80 2183.93 44.68 o
-1 2 0 7152.72 7034.34 86.81 o
0 2 0 2141.50 2048.23 36.76 o
1 2 0 3844.68 3796.62 65.35 o
2 2 0 5482.57 5445.96 87.69 o
3 2 0 890.58 954.92 45.02 o
4 2 0 3382.46 3405.84 78.09 o
5 2 0 3351.46 3166.64 248.01 o
6 2 0 193.76 189.71 71.35 o
7 2 0 53.06 73.45 71.85 o
8 2 0 41.95 -26.70 69.75 o
-8 3 0 189.55 247.87 191.71 o
-7 3 0 1088.96 967.52 92.51 o
-6 3 0 1113.54 1275.21 139.79 o
-5 3 0 398.87 461.76 49.76 o
-4 3 0 352.80 346.80 31.18 o
-3 3 0 3906.18 4023.07 73.80 o
-2 3 0 9134.99 8720.34 105.82 o
-1 3 0 6424.89 6398.05 78.82 o
0 3 0 273.43 310.78 18.00 o
1 3 0 2933.04 2965.60 52.17 o
2 3 0 7240.26 7420.05 116.79 o
3 3 0 6081.56 6192.99 121.31 o
4 3 0 558.74 581.08 41.75 o
5 3 0 5.46 18.55 59.06 o
6 3 0 652.68 593.02 92.01 o
7 3 0 965.95 773.17 108.39 o
8 3 0 366.96 320.41 100.45 o
-8 4 0 133.11 85.86 106.82 o
-7 4 0 2.14 11.22 58.51 o
-6 4 0 159.53 152.29 51.36 o
-5 4 0 1708.66 1766.68 77.55 o
-4 4 0 2365.60 2420.31 70.07 o
-3 4 0 681.24 734.57 45.26 o
-2 4 0 421.06 454.51 25.38 o
-1 4 0 1437.83 1439.23 33.99 o
0 4 0 4247.56 4309.57 60.61 o
1 4 0 2485.66 2553.22 53.79 o
2 4 0 257.97 269.94 28.04 o
3 4 0 146.68 111.43 29.45 o
4 4 0 507.91 594.14 64.61 o
5 4 0 1876.68 1867.31 207.42 o
6 4 0 571.94 639.51 100.47 o
7 4 0 83.09 14.27 104.20 o
-7 5 0 831.92 764.81 214.78 o
-6 5 0 476.28 548.28 88.87 o
-5 5 0 37.55 81.72 56.03 o
-4 5 0 157.77 162.57 49.80 o
-3 5 0 1058.19 1118.84 76.61 o
-2 5 0 2509.23 2488.99 95.83 o
-1 5 0 2547.14 2481.20 79.24 o
0 5 0 1403.67 1411.89 51.44 o
1 5 0 1378.44 1506.18 50.78 o
2 5 0 2947.13 3293.28 92.77 o
3 5 0 3345.73 3120.86 158.51 o
4 5 0 683.69 759.52 75.34 o
5 5 0 12.74 -1.96 74.29 o
6 5 0 196.66 139.14 73.43 o
7 5 0 516.15 368.32 96.62 o
-7 6 0 61.61 132.18 92.70 o
-6 6 0 261.18 125.86 68.97 o
-5 6 0 1540.16 1567.30 118.02 o
-4 6 0 1071.71 1045.51 85.58 o
-3 6 0 589.99 668.85 70.25 o
-2 6 0 45.06 -37.24 37.24 o
-1 6 0 865.22 1067.74 75.67 o
0 6 0 3336.74 3365.20 99.89 o
1 6 0 2507.92 2559.95 89.48 o
2 6 0 511.58 521.28 71.89 o
3 6 0 64.59 100.91 46.87 o
4 6 0 551.97 454.69 66.95 o
5 6 0 1217.66 1008.57 156.91 o
6 6 0 462.01 326.99 115.33 o
-6 7 0 336.78 486.85 146.26 o
-5 7 0 201.68 136.09 67.61 o
-4 7 0 69.09 19.41 48.84 o
-3 7 0 1303.19 1199.55 91.82 o
-2 7 0 1786.96 1857.81 100.86 o
-1 7 0 504.98 651.63 71.12 o
0 7 0 0.98 5.29 38.41 o
1 7 0 108.80 -25.11 42.58 o
2 7 0 352.52 474.95 64.58 o
3 7 0 1559.01 1549.14 123.54 o
4 7 0 446.61 558.66 136.86 o
5 7 0 82.70 210.63 107.77 o
6 7 0 92.28 156.36 115.33 o
-5 8 0 451.47 431.03 133.51 o
-4 8 0 877.10 980.33 95.02 o
-3 8 0 509.00 396.97 70.71 o
-2 8 0 2.15 -53.00 87.59 o
-1 8 0 537.48 541.78 62.43 o
0 8 0 958.74 1123.77 78.32 o
1 8 0 1024.25 1031.24 78.18 o
2 8 0 424.13 552.46 75.76 o
3 8 0 2.15 39.57 78.39 o
4 8 0 154.00 173.32 94.85 o
5 8 0 699.39 358.63 130.30 o
-4 9 0 51.99 -26.84 76.62 o
-3 9 0 296.57 295.43 94.79 o
-2 9 0 835.60 818.06 169.54 o
-1 9 0 612.96 686.13 149.52 o
0 9 0 134.56 102.11 50.43 o
1 9 0 112.93 104.52 59.12 o
2 9 0 494.35 396.51 96.50 o
3 9 0 401.42 593.37 107.79 o
-2 10 0 3.57 3.55 82.12 o
-1 10 0 114.78 26.21 79.50 o
0 10 0 423.99 448.72 107.16 o
1 10 0 280.61 276.07 98.11 o
-1 -10 1 513.08 494.58 177.40 o
0 -10 1 378.37 369.44 144.46 o
1 -10 1 287.38 235.89 91.21 o
2 -10 1 26.76 -72.89 72.89 o
-4 -9 1 330.44 385.27 153.11 o
-3 -9 1 521.36 624.50 108.17 o
-2 -9 1 570.44 586.60 121.84 o
-1 -9 1 196.40 98.72 62.16 o
0 -9 1 154.74 124.17 50.36 o
1 -9 1 745.19 808.40 92.57 o
2 -9 1 849.77 802.70 90.83 o
3 -9 1 367.88 382.62 93.96 o
4 -9 1 19.71 -13.29 87.72 o
-5 -8 1 275.09 55.49 106.45 o
-4 -8 1 740.15 892.55 117.11 o
-3 -8 1 1.97 -22.91 61.31 o
-2 -8 1 463.33 388.50 85.88 o
-1 -8 1 697.49 687.41 66.88 o
0 -8 1 1482.16 1460.97 83.05 o
1 -8 1 416.62 465.15 71.26 o
2 -8 1 9.51 1.60 49.50 o
3 -8 1 820.75 820.68 85.72 o
4 -8 1 436.24 423.66 72.58 o
5 -8 1 175.89 191.58 77.22 o
-6 -7 1 180.77 41.61 98.09 o
-5 -7 1 62.97 44.70 83.26 o
-4 -7 1 716.24 662.89 99.59 o
-3 -7 1 687.32 732.85 99.87 o
-2 -7 1 1568.29 1667.52 111.34 o
-1 -7 1 710.19 658.83 60.66 o
0 -7 1 251.03 213.02 45.29 o
1 -7 1 1326.95 1361.61 94.29 o
2 -7 1 1940.72 1801.92 99.49 o
3 -7 1 856.53 1001.14 135.01 o
4 -7 1 360.97 310.72 60.41 o
5 -7 1 381.21 361.25 82.44 o
6 -7 1 610.55 659.03 128.53 o
-6 -6 1 653.30 437.72 95.45 o
-5 -6 1 1005.03 923.91 89.26 o
-4 -6 1 566.28 522.65 89.82 o
-3 -6 1 230.30 232.76 67.11 o
-2 -6 1 720.11 796.09 71.80 o
-1 -6 1 2206.08 2160.18 81.85 o
0 -6 1 2665.79 2613.94 88.14 o
1 -6 1 912.36 1030.29 74.35 o
2 -6 1 53.55 57.42 43.34 o
3 -6 1 579.95 624.86 101.22 o
4 -6 1 1279.33 1320.66 89.27 o
5 -6 1 1258.20 1579.31 118.84 o
6 -6 1 247.47 269.99 78.61 o
7 -6 1 11.94 -53.63 73.79 o
-7 -5 1 407.12 478.60 103.69 o
-6 -5 1 513.01 508.88 79.83 o
-5 -5 1 9.92 10.97 47.27 o
-4 -5 1 893.09 977.86 81.58 o
-3 -5 1 2958.31 2857.55 103.67 o
-2 -5 1 1177.60 1193.78 61.48 o
-1 -5 1 155.45 167.38 27.21 o
0 -5 1 0.80 13.15 20.39 o
1 -5 1 518.51 485.03 43.37 o
2 -5 1 2383.09 2233.66 91.43 o
3 -5 1 1979.51 1934.84 90.34 o
4 -5 1 670.81 689.17 82.23 o
5 -5 1 185.66 211.27 79.36 o
6 -5 1 414.43 479.75 84.44 o
7 -5 1 570.64 544.43 97.19 o
-8 -4 1 202.26 117.20 84.94 o
-7 -4 1 106.32 199.19 79.58 o
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-5 -4 1 2733.54 2634.34 143.98 o
-4 -4 1 982.23 1056.01 76.28 o
-3 -4 1 96.50 146.03 33.41 o
-2 -4 1 1095.22 1229.43 44.22 o
-1 -4 1 1806.69 1806.94 44.00 o
0 -4 1 5264.75 5201.82 79.16 o
1 -4 1 4393.36 4481.63 100.86 o
2 -4 1 725.54 751.95 29.05 o
3 -4 1 1446.03 1393.12 80.02 o
4 -4 1 2527.81 2515.09 72.60 o
5 -4 1 3051.74 3111.54 98.85 o
6 -4 1 682.96 682.43 90.68 o
7 -4 1 44.57 70.38 62.38 o
8 -4 1 425.53 509.28 138.89 o
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-6 -3 1 300.82 221.56 76.47 o
-5 -3 1 16.87 -21.08 41.36 o
-4 -3 1 882.45 869.69 50.95 o
-3 -3 1 3598.62 3667.71 78.26 o
-2 -3 1 2799.78 2820.30 62.96 o
-1 -3 1 3466.09 3276.13 53.62 o
0 -3 1 289.35 279.61 18.53 o
1 -3 1 1600.59 1607.69 35.76 o
2 -3 1 3271.13 3285.50 54.14 o
3 -3 1 4280.16 4211.60 70.08 o
4 -3 1 840.81 851.29 41.77 o
5 -3 1 160.28 135.78 39.35 o
6 -3 1 494.11 478.64 68.95 o
7 -3 1 923.54 906.75 76.58 o
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1 -1 1 12027.53 12372.58 144.51 o
2 -1 1 5899.83 5875.10 69.97 o
3 -1 1 5267.42 5463.38 71.95 o
4 -1 1 2016.44 2010.69 44.21 o
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7 -1 1 2008.01 2248.84 200.51 o
8 -1 1 433.14 452.71 171.71 o
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-6 0 1 350.55 328.68 60.67 o
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0 0 1 9800.91 9034.55 160.15 o
1 0 1 12559.88 12487.72 233.81 o
2 0 1 3.24 29.18 13.52 o
3 0 1 4781.02 4873.85 81.18 o
4 0 1 75.02 38.74 19.32 o
5 0 1 1794.83 1759.10 85.30 o
6 0 1 634.10 757.18 72.18 o
7 0 1 479.35 575.50 134.66 o
8 0 1 156.62 243.62 84.16 o
-8 1 1 360.27 408.96 218.47 o
-7 1 1 994.08 1154.87 96.61 o
-6 1 1 769.03 840.59 124.29 o
-5 1 1 239.11 276.66 41.49 o
-4 1 1 905.38 895.37 33.21 o
-3 1 1 4229.31 4149.07 59.84 o
-2 1 1 9712.71 9680.45 106.72 o
-1 1 1 257.06 203.99 13.51 o
0 1 1 5.52 4.98 6.33 o
1 1 1 20.93 39.44 16.14 o
2 1 1 4637.51 4389.52 80.16 o
3 1 1 6929.92 6986.46 107.68 o
4 1 1 2649.80 2542.81 63.58 o
5 1 1 29.01 123.02 57.84 o
6 1 1 1009.15 893.50 98.94 o
7 1 1 908.85 928.75 109.45 o
8 1 1 391.30 336.07 93.58 o
-8 2 1 112.54 -12.31 71.80 o
-7 2 1 76.90 -17.66 69.99 o
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-5 2 1 2095.17 2159.82 99.06 o
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0 2 1 45010.40 45188.96 557.47 o
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3 2 1 14.26 23.94 19.31 o
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5 2 1 3393.85 3422.81 115.83 o
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7 2 1 2.36 -61.85 61.85 o
8 2 1 85.82 36.98 78.25 o
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0 3 1 71.96 52.82 12.41 o
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3 3 1 3077.87 2965.22 72.35 o
4 3 1 599.54 647.80 53.52 o
5 3 1 0.38 -65.93 65.93 o
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