data_2019504
_cell_angle_alpha                90.000
_cell_angle_beta                 104.967
_cell_angle_gamma                90.000
_cell_length_a                   8.3602
_cell_length_b                   14.5133
_cell_length_c                   13.9874
_exptl_crystal_F_000             1032.00
_reflns_d_resolution_high        0.8032
_cod_data_source_file            ov3045GaBr3_Terpysup3.hkl
_cod_data_source_block           GaBr3_Terpy
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 1 in P2(1)/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            552.29
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
2 0 0 2523.22 2440.65 37.24 o
4 0 0 52432.41 52662.88 324.21 o
6 0 0 38.79 37.63 10.43 o
8 0 0 2475.42 2483.95 44.57 o
10 0 0 559.41 519.43 28.62 o
1 1 0 23939.37 23684.94 134.77 o
2 1 0 158.49 201.32 8.06 o
3 1 0 1288.16 1185.47 22.06 o
4 1 0 1985.33 1876.34 26.94 o
5 1 0 560.04 576.84 18.63 o
6 1 0 426.19 453.56 11.58 o
7 1 0 1.67 8.12 6.55 o
8 1 0 4020.38 4181.47 40.46 o
9 1 0 64.87 64.12 6.34 o
10 1 0 4.37 11.77 7.17 o
0 2 0 269.42 286.57 11.30 o
1 2 0 6611.77 6450.16 32.68 o
2 2 0 16.28 17.00 4.14 o
3 2 0 1299.76 1323.47 22.55 o
4 2 0 261.54 263.42 10.83 o
5 2 0 1103.49 1181.89 25.49 o
6 2 0 93.41 82.39 5.82 o
7 2 0 24235.47 25069.82 128.48 o
8 2 0 63.09 59.36 7.19 o
9 2 0 4870.18 4889.56 51.72 o
1 3 0 8368.09 7949.96 39.80 o
2 3 0 579.10 592.82 11.01 o
3 3 0 213.43 224.22 10.42 o
4 3 0 7379.81 7273.77 54.61 o
5 3 0 6248.23 6198.68 66.58 o
6 3 0 157.20 161.18 12.65 o
7 3 0 647.25 644.97 16.53 o
8 3 0 2760.84 2856.45 39.06 o
9 3 0 78.72 89.20 7.75 o
0 4 0 156923.31 158318.86 513.85 o
1 4 0 2462.19 2375.66 25.47 o
2 4 0 25698.09 25344.47 116.33 o
3 4 0 2964.43 2872.88 36.49 o
4 4 0 16872.15 16512.46 121.89 o
5 4 0 887.56 846.27 26.75 o
6 4 0 278.37 509.69 41.83 o
7 4 0 303.92 317.30 12.97 o
8 4 0 2376.90 2467.99 35.95 o
9 4 0 107.00 85.38 10.21 o
1 5 0 10.04 8.68 4.25 o
2 5 0 3070.69 2918.58 37.36 o
3 5 0 11245.27 10754.93 64.25 o
4 5 0 141.03 160.19 15.23 o
5 5 0 3832.61 3886.11 43.11 o
6 5 0 2164.63 2177.86 28.33 o
7 5 0 465.79 497.79 15.11 o
8 5 0 1632.01 1713.52 29.53 o
9 5 0 651.78 624.35 21.41 o
0 6 0 9137.55 9051.40 182.77 o
1 6 0 8627.80 8722.99 85.56 o
2 6 0 6570.61 6320.15 50.10 o
3 6 0 698.55 728.33 22.10 o
4 6 0 280.17 198.21 12.35 o
5 6 0 44.61 64.38 8.44 o
6 6 0 756.16 774.18 18.50 o
7 6 0 10514.50 10661.67 69.09 o
8 6 0 612.55 621.28 20.67 o
9 6 0 1064.91 1010.01 27.87 o
1 7 0 13397.27 13354.88 92.83 o
2 7 0 1394.08 1386.96 25.09 o
3 7 0 1633.62 1602.92 27.65 o
4 7 0 7749.83 7380.78 79.46 o
5 7 0 14408.72 14859.42 135.30 o
6 7 0 1178.36 1251.06 27.21 o
7 7 0 1270.26 1288.38 25.29 o
8 7 0 2235.89 2273.19 36.04 o
9 7 0 485.26 485.55 22.00 o
0 8 0 37370.54 35912.40 557.08 o
1 8 0 5404.84 5314.85 57.97 o
2 8 0 1753.79 1710.79 31.38 o
3 8 0 5772.56 5720.54 56.07 o
4 8 0 6974.47 6900.79 66.42 o
5 8 0 2086.89 2037.85 31.44 o
6 8 0 390.30 415.38 16.40 o
7 8 0 716.35 734.01 18.71 o
8 8 0 234.50 231.75 11.71 o
1 9 0 205.37 190.29 14.24 o
2 9 0 4290.53 4056.57 55.81 o
3 9 0 14124.01 13843.42 103.42 o
4 9 0 377.64 380.51 19.18 o
5 9 0 3908.29 3935.22 52.97 o
6 9 0 4158.74 4297.34 51.35 o
7 9 0 3247.78 3331.66 42.60 o
8 9 0 411.84 366.99 16.38 o
0 10 0 7397.88 7219.74 110.22 o
1 10 0 3228.67 3166.01 51.28 o
2 10 0 1688.88 1686.52 27.66 o
3 10 0 911.08 938.69 30.57 o
4 10 0 2274.14 2350.93 58.64 o
5 10 0 2269.06 2265.65 41.19 o
6 10 0 1957.69 2009.58 39.45 o
7 10 0 3900.31 4074.50 56.35 o
8 10 0 298.06 301.54 20.09 o
1 11 0 2983.92 3001.51 38.76 o
2 11 0 1299.50 1273.95 26.89 o
3 11 0 1066.35 1029.24 34.67 o
4 11 0 7033.36 7158.73 108.12 o
5 11 0 7299.15 7324.33 94.49 o
6 11 0 128.51 135.80 13.25 o
7 11 0 1698.78 1700.52 41.98 o
0 12 0 102.13 121.21 14.23 o
1 12 0 2850.02 2817.55 42.73 o
2 12 0 942.05 985.73 33.50 o
3 12 0 8560.69 8445.43 96.61 o
4 12 0 588.69 622.91 28.65 o
5 12 0 1419.71 1502.19 37.92 o
6 12 0 221.49 207.08 13.70 o
7 12 0 418.24 392.76 18.36 o
1 13 0 588.23 687.93 24.18 o
2 13 0 4970.92 4898.37 82.83 o
3 13 0 12767.07 13045.53 110.56 o
4 13 0 280.39 300.56 24.25 o
5 13 0 3755.56 3752.68 51.12 o
6 13 0 3035.40 2959.66 76.92 o
0 14 0 2810.54 2715.09 71.52 o
1 14 0 341.06 329.99 20.59 o
2 14 0 854.64 931.94 37.04 o
3 14 0 666.48 662.89 30.53 o
4 14 0 1892.86 1953.79 41.39 o
5 14 0 2415.35 2346.59 38.46 o
6 14 0 653.01 665.98 21.34 o
1 15 0 2852.80 2785.77 59.97 o
2 15 0 309.10 371.66 29.03 o
3 15 0 199.60 193.04 22.97 o
4 15 0 2997.92 3121.00 47.73 o
5 15 0 3946.05 3897.21 70.48 o
0 16 0 323.41 341.47 45.91 o
1 16 0 1619.79 1580.45 46.70 o
2 16 0 5173.80 5220.13 114.90 o
3 16 0 1801.48 1728.94 68.36 o
4 16 0 42.09 60.32 9.70 o
1 17 0 0.02 4.11 17.07 o
2 17 0 967.09 900.43 59.40 o
3 17 0 1765.74 1699.71 72.28 o
-9 0 1 1.45 13.14 8.98 o
-7 0 1 6851.12 7172.56 69.00 o
-5 0 1 24141.99 23847.80 207.28 o
-3 0 1 10654.99 10334.40 144.07 o
-1 0 1 4914.21 4954.54 34.84 o
1 0 1 1054.22 1034.66 20.90 o
3 0 1 7047.54 6548.54 87.11 o
5 0 1 16784.46 16871.77 136.67 o
7 0 1 36632.27 38244.59 181.91 o
9 0 1 1237.59 1351.77 33.41 o
-10 1 1 191.38 146.92 10.34 o
-9 1 1 694.07 674.97 17.06 o
-8 1 1 5755.62 5976.50 52.09 o
-7 1 1 1782.08 1839.81 24.61 o
-6 1 1 18.01 10.59 4.68 o
-5 1 1 5424.29 5286.76 50.26 o
-4 1 1 11302.68 10859.43 65.76 o
-3 1 1 1077.76 1098.87 20.91 o
-2 1 1 371.04 411.67 10.71 o
-1 1 1 16394.47 16305.13 66.16 o
0 1 1 1194.21 1186.51 16.12 o
1 1 1 12641.27 12090.72 105.89 o
2 1 1 4504.28 4608.05 42.42 o
3 1 1 11532.59 11492.20 80.00 o
4 1 1 26.37 21.10 6.26 o
5 1 1 243.04 271.50 14.61 o
6 1 1 530.70 567.82 13.19 o
7 1 1 1338.56 1382.06 25.00 o
8 1 1 1146.43 1181.92 21.63 o
9 1 1 399.99 383.29 11.38 o
-10 2 1 1636.62 1355.91 71.14 o
-9 2 1 5.70 -2.88 5.75 o
-8 2 1 32.18 52.24 6.70 o
-7 2 1 0.02 5.15 5.29 o
-6 2 1 1627.60 1610.64 21.49 o
-5 2 1 0.43 1.07 7.29 o
-4 2 1 47667.51 46903.58 189.56 o
-3 2 1 0.44 5.15 5.37 o
-2 2 1 73753.52 74511.56 294.28 o
-1 2 1 51.81 57.24 3.93 o
0 2 1 57211.24 58481.36 367.06 o
1 2 1 141.70 142.02 5.45 o
2 2 1 8437.90 8683.27 52.88 o
3 2 1 881.85 908.05 22.25 o
4 2 1 179.52 249.14 10.40 o
5 2 1 733.24 734.13 20.42 o
6 2 1 6081.52 6292.55 53.49 o
7 2 1 97.49 112.86 8.95 o
8 2 1 613.46 670.98 18.79 o
9 2 1 48.56 48.23 6.13 o
-10 3 1 83.49 60.04 8.84 o
-9 3 1 257.92 253.24 12.55 o
-8 3 1 2324.21 2412.19 34.63 o
-7 3 1 531.81 554.80 14.71 o
-6 3 1 2.59 20.63 7.85 o
-5 3 1 13.42 33.23 7.67 o
-4 3 1 9037.77 8758.02 56.55 o
-3 3 1 1010.03 962.68 20.64 o
-2 3 1 6248.68 6014.57 38.44 o
-1 3 1 10211.04 9903.34 57.23 o
0 3 1 29760.78 28998.99 138.72 o
1 3 1 2.23 25.32 6.42 o
2 3 1 17836.56 17180.80 89.44 o
3 3 1 13001.06 12736.72 81.14 o
4 3 1 2725.06 2701.16 36.19 o
5 3 1 648.50 627.62 19.38 o
6 3 1 3207.23 3305.19 33.50 o
7 3 1 760.78 806.70 23.03 o
8 3 1 674.51 673.31 19.40 o
9 3 1 39.80 29.10 6.36 o
-9 4 1 4.96 9.19 6.46 o
-8 4 1 7.24 12.06 5.79 o
-7 4 1 3048.29 3101.56 36.62 o
-6 4 1 0.15 26.10 9.33 o
-5 4 1 19879.25 19810.36 119.03 o
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-3 4 1 5699.71 5525.05 49.89 o
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-1 4 1 26471.27 25747.05 94.55 o
0 4 1 737.62 709.28 20.04 o
1 4 1 956.35 931.34 22.73 o
2 4 1 319.25 301.82 9.54 o
3 4 1 15126.63 14772.30 89.00 o
4 4 1 331.75 318.26 13.92 o
5 4 1 9463.12 9402.86 80.60 o
6 4 1 147.75 162.40 9.95 o
7 4 1 28365.09 29394.79 168.92 o
8 4 1 941.72 970.19 22.61 o
9 4 1 1206.06 1252.61 51.69 o
-9 5 1 2248.40 2282.03 50.63 o
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-1 5 1 7879.83 7524.64 60.19 o
0 5 1 561.89 564.94 20.18 o
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3 5 1 1964.03 1902.89 28.94 o
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6 5 1 22.59 43.79 18.90 o
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8 5 1 572.59 601.16 18.74 o
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7 6 1 752.74 742.24 21.83 o
8 6 1 444.20 460.07 16.01 o
9 6 1 23.23 22.47 5.77 o
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-8 7 1 1544.63 1502.13 25.31 o
-7 7 1 3220.17 3264.61 39.78 o
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3 7 1 26259.07 26516.50 135.35 o
4 7 1 5115.55 5134.38 53.83 o
5 7 1 25.42 46.19 6.71 o
6 7 1 5195.06 5420.70 60.92 o
7 7 1 335.50 375.57 15.76 o
8 7 1 426.73 396.03 14.14 o
9 7 1 196.74 171.74 13.09 o
-9 8 1 333.36 274.08 28.60 o
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-1 8 1 4648.32 4286.53 57.80 o
0 8 1 383.30 425.78 24.19 o
1 8 1 249.39 249.79 13.65 o
2 8 1 1360.88 1362.10 33.08 o
3 8 1 2751.64 2628.44 44.97 o
4 8 1 660.83 659.72 19.94 o
5 8 1 1351.65 1375.29 26.52 o
6 8 1 489.48 485.26 19.26 o
7 8 1 7394.38 7757.12 62.97 o
8 8 1 2758.97 2719.18 45.41 o
-8 9 1 3021.84 2919.55 76.11 o
-7 9 1 6771.17 6810.58 63.51 o
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0 9 1 8131.93 7942.59 78.27 o
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2 9 1 9605.88 9392.47 100.46 o
3 9 1 343.62 367.37 15.85 o
4 9 1 11790.67 11911.25 136.44 o
5 9 1 911.89 908.48 24.28 o
6 9 1 134.54 142.90 11.32 o
7 9 1 1103.80 1158.55 24.94 o
8 9 1 95.44 106.72 10.98 o
-8 10 1 580.87 485.97 36.60 o
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0 10 1 12849.13 12985.57 116.43 o
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1 11 1 1884.29 1962.60 30.12 o
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3 12 1 246.59 275.37 22.47 o
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6 1 2 3766.10 3934.43 36.17 o
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4 2 2 372.43 400.65 13.53 o
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