#------------------------------------------------------------------------------ #$Date: 2017-06-05 17:54:18 +0300 (Mon, 05 Jun 2017) $ #$Revision: 197526 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/00/3500070.hkl $ #------------------------------------------------------------------------------ # # 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_3500070 _cell_angle_alpha 90.000 _cell_angle_beta 121.185 _cell_angle_gamma 90.000 _cell_length_a 13.1602 _cell_length_b 9.0351 _cell_length_c 11.5554 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file T0595.fcf _cod_data_source_block t0595 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 3047.42 2942.07 111.69 o 6 0 0 6197.69 5672.72 104.03 o 8 0 0 1509.21 1571.67 29.24 o 10 0 0 9353.53 9515.41 206.29 o 12 0 0 33.95 43.54 2.69 o 14 0 0 1014.50 1047.95 79.44 o 3 1 0 216.66 189.95 4.88 o 5 1 0 11737.33 11866.69 203.00 o 7 1 0 1946.83 2120.93 29.95 o 9 1 0 3523.99 3531.25 49.71 o 11 1 0 1049.63 1080.20 18.06 o 13 1 0 12.26 19.50 1.74 o 0 2 0 280.57 298.68 14.84 o 2 2 0 1823.46 1895.48 46.81 o 4 2 0 460.49 396.73 8.23 o 6 2 0 456.77 409.11 5.62 o 8 2 0 1.73 6.19 0.85 o 10 2 0 275.16 595.35 26.89 o 12 2 0 37.77 126.65 10.62 o 14 2 0 152.86 138.25 4.45 o 1 3 0 4461.79 4755.64 173.74 o 3 3 0 1555.90 1469.08 32.20 o 5 3 0 418.19 287.41 4.25 o 7 3 0 1105.58 1054.30 15.13 o 9 3 0 960.52 848.30 14.27 o 11 3 0 104.56 180.75 4.89 o 13 3 0 0.32 2.65 1.54 o 2 4 0 634.74 557.97 12.76 o 4 4 0 19741.60 19485.35 667.30 o 6 4 0 4432.74 4225.58 59.39 o 8 4 0 751.12 791.78 12.67 o 10 4 0 4454.17 4219.35 68.55 o 12 4 0 32.13 28.24 1.92 o 1 5 0 8838.83 8624.88 201.76 o 3 5 0 180.44 137.27 2.85 o 5 5 0 14481.08 14718.10 237.35 o 7 5 0 487.91 490.27 8.50 o 9 5 0 2427.68 2417.84 39.63 o 11 5 0 1906.36 1769.87 35.65 o 13 5 0 257.27 249.12 11.73 o 0 6 0 2625.23 2816.94 133.06 o 2 6 0 545.03 486.21 8.01 o 4 6 0 1223.47 1151.45 17.37 o 6 6 0 1759.47 1780.93 29.31 o 8 6 0 42.74 44.26 1.92 o 10 6 0 1019.94 1327.43 84.46 o 12 6 0 5.86 10.35 1.55 o 3 7 0 5.50 11.31 1.73 o 5 7 0 4.03 5.80 1.08 o 7 7 0 12.21 9.97 1.15 o 9 7 0 4.20 4.22 1.04 o 11 7 0 54.45 44.10 2.06 o 0 8 0 984.20 1074.85 30.81 o 2 8 0 429.30 434.90 9.24 o 4 8 0 848.37 784.97 15.01 o 6 8 0 899.63 863.15 16.51 o 8 8 0 13.15 24.42 1.51 o 10 8 0 531.86 513.49 10.01 o 1 9 0 3667.95 3592.33 87.66 o 3 9 0 1249.78 1186.34 25.61 o 5 9 0 1735.02 1728.99 34.72 o 7 9 0 199.71 184.63 4.40 o 9 9 0 762.62 703.97 17.62 o 0 10 0 1932.19 2041.81 70.82 o 2 10 0 64.28 73.47 2.92 o 4 10 0 676.49 667.33 17.11 o 6 10 0 735.15 711.00 19.28 o 1 11 0 45.35 80.94 4.27 o 3 11 0 2.32 5.46 1.58 o 5 11 0 58.64 59.22 3.02 o -15 1 1 97.04 96.67 3.89 o -13 1 1 149.83 154.58 3.70 o -11 1 1 1787.58 2131.24 58.28 o -9 1 1 623.54 592.26 9.13 o -7 1 1 2621.85 2380.39 33.51 o -5 1 1 2853.83 2757.61 66.97 o -3 1 1 12647.65 13066.55 469.19 o -1 1 1 3875.30 4799.31 316.54 o 1 1 1 16.10 23.25 1.66 o 3 1 1 5665.78 5267.34 127.57 o 5 1 1 4419.34 4794.99 60.00 o 7 1 1 2728.69 2750.50 37.35 o 9 1 1 1438.15 1500.21 22.36 o 11 1 1 59.99 278.77 7.91 o 13 1 1 711.37 663.78 25.53 o -14 2 1 9.87 15.62 2.39 o -12 2 1 4548.43 4436.93 82.93 o -10 2 1 1230.49 1362.01 20.38 o -8 2 1 3268.16 3095.38 45.52 o -4 2 1 1552.40 1594.37 32.07 o 0 2 1 2971.95 3943.05 193.68 o 4 2 1 12974.17 12380.67 249.46 o 6 2 1 1074.37 973.36 13.98 o 8 2 1 10929.17 10749.91 157.12 o 10 2 1 160.51 148.51 3.01 o 12 2 1 1483.18 1452.77 32.68 o -13 3 1 432.88 385.44 8.39 o -11 3 1 2549.60 3297.34 90.40 o -9 3 1 422.93 449.40 8.62 o -7 3 1 8476.86 8467.58 118.44 o -5 3 1 1846.34 1684.53 28.09 o -3 3 1 1362.19 1273.39 30.15 o 1 3 1 109.26 101.52 5.86 o 5 3 1 1930.71 1991.66 28.19 o 7 3 1 4290.39 4344.16 63.82 o 9 3 1 5119.07 5146.32 88.62 o 11 3 1 456.41 704.71 23.43 o 13 3 1 962.37 934.65 37.19 o -14 4 1 195.70 163.67 4.95 o -12 4 1 206.38 340.85 18.35 o -10 4 1 49.14 220.98 11.14 o -8 4 1 1344.16 1405.06 20.97 o -6 4 1 342.67 301.71 4.88 o -4 4 1 921.76 923.77 15.29 o -2 4 1 153.89 109.08 5.45 o 0 4 1 1334.91 1268.58 44.18 o 2 4 1 1100.73 953.03 17.85 o 4 4 1 1602.45 1645.26 25.55 o 6 4 1 4.54 8.24 0.84 o 8 4 1 1490.24 1405.83 22.06 o 12 4 1 35.08 148.53 6.61 o -13 5 1 50.10 36.12 2.33 o -11 5 1 141.66 172.36 4.57 o -9 5 1 74.51 56.71 2.04 o -7 5 1 349.07 317.88 5.48 o -5 5 1 6.35 11.27 0.86 o -3 5 1 789.13 802.30 13.59 o -1 5 1 5.33 56.23 3.90 o 3 5 1 2.15 5.35 0.83 o 5 5 1 697.45 692.12 11.15 o 7 5 1 180.33 149.01 3.15 o 9 5 1 86.14 83.73 2.58 o 11 5 1 6.85 21.29 2.87 o -12 6 1 786.42 767.46 17.29 o -10 6 1 230.94 284.58 9.02 o -8 6 1 1610.98 1559.26 29.24 o -6 6 1 2836.01 2722.19 44.64 o -4 6 1 28.18 26.14 1.39 o -2 6 1 10524.11 10594.83 171.31 o 0 6 1 3311.61 3600.68 98.30 o 2 6 1 8649.27 8817.21 142.73 o 4 6 1 2235.50 2158.92 32.04 o 6 6 1 20.74 27.30 1.50 o 8 6 1 3445.72 3304.06 61.14 o 10 6 1 96.52 96.35 5.18 o -11 7 1 938.32 1190.59 24.07 o -9 7 1 39.58 46.78 2.29 o -7 7 1 3451.22 3394.42 58.67 o -5 7 1 1860.68 1752.02 26.19 o -3 7 1 3264.60 3046.73 49.83 o -1 7 1 12104.55 12245.04 224.64 o 1 7 1 719.55 668.46 11.52 o 3 7 1 9803.98 9770.43 149.93 o 5 7 1 994.32 977.36 16.36 o 7 7 1 2695.12 2721.01 47.09 o 9 7 1 2183.12 2076.34 38.66 o 11 7 1 500.11 611.72 21.97 o -10 8 1 54.29 57.82 2.76 o -8 8 1 832.29 842.31 15.06 o -6 8 1 1198.48 1121.03 25.25 o -4 8 1 540.03 508.95 9.99 o -2 8 1 2102.65 2072.91 45.33 o 0 8 1 49.07 60.33 2.22 o 2 8 1 471.43 445.45 8.77 o 4 8 1 2092.06 2087.20 41.85 o 6 8 1 200.87 184.71 4.26 o 8 8 1 659.79 643.70 11.59 o 10 8 1 2.26 7.68 1.50 o -9 9 1 3.79 2.91 1.29 o -7 9 1 6.09 6.92 1.17 o -5 9 1 109.87 98.84 2.81 o -3 9 1 92.10 94.50 3.60 o -1 9 1 54.01 142.66 8.72 o 1 9 1 0.02 9.94 2.12 o 3 9 1 105.49 94.92 2.83 o 5 9 1 0.32 2.23 1.36 o 7 9 1 2.07 4.31 1.26 o -8 10 1 59.20 49.76 2.52 o -6 10 1 1.59 5.04 1.64 o -4 10 1 97.01 88.88 3.31 o -2 10 1 270.32 264.65 7.27 o 0 10 1 314.03 326.54 7.95 o 2 10 1 192.80 201.97 5.30 o 4 10 1 295.24 291.07 7.90 o 6 10 1 5.12 4.60 1.29 o -5 11 1 958.96 911.63 26.23 o -3 11 1 1793.97 1704.68 48.32 o -1 11 1 813.92 824.23 23.82 o 1 11 1 393.58 380.52 10.05 o 3 11 1 473.55 475.74 12.15 o -14 0 2 2511.60 2289.90 93.10 o -12 0 2 1034.01 1075.37 28.10 o -10 0 2 2167.62 2151.10 52.86 o -8 0 2 28857.71 28281.42 1368.86 o -6 0 2 3138.20 3371.38 118.15 o -2 0 2 317.51 371.31 18.74 o 4 0 2 1484.88 1291.36 28.53 o 6 0 2 16193.51 17074.79 369.76 o 8 0 2 2635.92 2679.81 53.64 o 10 0 2 3580.08 3528.09 86.25 o 12 0 2 1470.16 1306.16 37.42 o -15 1 2 165.76 149.06 4.73 o -13 1 2 1633.40 1558.43 28.20 o -11 1 2 112.01 379.02 10.20 o -9 1 2 3773.03 3512.80 54.07 o -7 1 2 4349.51 4251.84 65.21 o -5 1 2 6942.81 7158.45 173.21 o -1 1 2 667.13 675.35 16.79 o 3 1 2 6702.90 7014.98 128.41 o 5 1 2 4226.63 4206.87 56.62 o 7 1 2 7855.61 7932.08 106.79 o 9 1 2 261.99 318.76 5.54 o 11 1 2 1774.24 2153.21 39.97 o 13 1 2 54.80 42.91 4.32 o -14 2 2 0.32 3.21 1.51 o -12 2 2 28.91 211.87 8.69 o -10 2 2 436.93 556.36 9.02 o -8 2 2 19.16 22.61 1.09 o -6 2 2 18.35 11.07 0.82 o -4 2 2 97.37 28.95 2.05 o -2 2 2 873.47 743.79 15.19 o 0 2 2 355.53 369.42 11.10 o 2 2 2 702.19 671.08 19.85 o 4 2 2 52.82 59.31 1.32 o 6 2 2 802.90 822.51 11.44 o 8 2 2 45.13 29.23 1.38 o 12 2 2 53.79 69.29 3.11 o -15 3 2 99.04 80.96 3.62 o -13 3 2 408.18 364.99 8.83 o -11 3 2 101.00 87.56 2.52 o -9 3 2 1388.65 1364.86 22.52 o -7 3 2 56.80 64.18 1.41 o -5 3 2 1925.72 1886.82 39.22 o -3 3 2 194.39 259.33 6.85 o -1 3 2 2535.48 2451.67 59.79 o 1 3 2 1940.10 2155.05 95.10 o 3 3 2 3088.48 3203.69 41.62 o 5 3 2 752.79 760.06 11.06 o 7 3 2 1455.02 1452.29 21.72 o 9 3 2 56.63 46.57 1.98 o 11 3 2 495.74 484.79 9.61 o -14 4 2 968.45 912.38 20.53 o -12 4 2 500.55 538.06 12.60 o -10 4 2 1300.78 1191.22 22.41 o -8 4 2 7897.20 7904.53 144.96 o -6 4 2 47.66 28.58 1.90 o -4 4 2 33874.56 31604.67 1130.82 o -2 4 2 2404.80 2176.38 49.99 o 0 4 2 15153.59 18772.31 908.95 o 2 4 2 9150.93 9016.50 145.50 o 4 4 2 18.62 52.10 1.72 o 6 4 2 10515.30 10693.24 156.26 o 8 4 2 674.61 652.87 10.60 o 10 4 2 1561.74 1623.16 28.68 o 12 4 2 488.49 422.49 12.03 o -13 5 2 1331.29 1312.12 30.59 o -11 5 2 13.36 408.41 48.22 o -9 5 2 2943.24 2961.71 51.22 o -7 5 2 5348.81 5375.42 92.40 o -5 5 2 2955.23 2683.87 49.75 o -3 5 2 39356.67 39043.90 1890.11 o -1 5 2 3410.29 3564.56 61.34 o 1 5 2 19902.95 18674.10 638.86 o 3 5 2 3352.07 3325.71 54.09 o 5 5 2 6511.97 6812.69 95.64 o 7 5 2 5922.60 5929.54 91.12 o 9 5 2 1144.89 1091.40 19.29 o 11 5 2 696.90 1057.22 32.16 o -12 6 2 59.73 128.37 8.03 o -10 6 2 800.09 829.76 18.57 o -8 6 2 425.45 372.95 7.58 o -6 6 2 416.34 409.05 7.36 o -4 6 2 403.60 368.59 6.65 o -2 6 2 786.98 753.13 13.71 o 0 6 2 283.08 274.60 9.80 o 2 6 2 3364.43 3360.62 52.00 o 4 6 2 86.15 77.21 1.93 o 6 6 2 1032.67 962.71 16.11 o 8 6 2 29.91 36.16 1.68 o -11 7 2 38.42 38.23 2.02 o -9 7 2 8.83 7.69 1.10 o -7 7 2 209.68 196.64 3.96 o -5 7 2 97.99 90.40 2.31 o -3 7 2 30.37 25.68 1.36 o -1 7 2 17.25 47.61 3.27 o 1 7 2 154.94 203.91 11.89 o 3 7 2 234.72 222.74 5.68 o 5 7 2 37.14 34.73 1.63 o 7 7 2 15.60 19.60 1.35 o 9 7 2 1.42 5.07 1.35 o -10 8 2 88.10 80.31 2.88 o -8 8 2 256.38 257.36 5.16 o -6 8 2 764.80 713.72 12.89 o -4 8 2 4095.68 3825.35 76.15 o -2 8 2 954.12 899.21 18.38 o 0 8 2 2457.65 2578.28 51.46 o 2 8 2 690.22 682.71 14.16 o 4 8 2 71.39 61.38 2.84 o 6 8 2 1815.24 1793.87 39.54 o 8 8 2 32.59 31.89 1.79 o -9 9 2 968.30 1001.95 26.61 o -7 9 2 1516.01 1457.85 29.49 o -5 9 2 1852.68 1849.63 37.14 o -3 9 2 3791.86 3903.72 110.02 o -1 9 2 175.11 181.82 4.85 o 1 9 2 4065.02 4049.11 88.17 o 3 9 2 544.41 552.65 12.68 o 5 9 2 1481.86 1421.16 34.13 o 7 9 2 1020.06 985.34 21.86 o -8 10 2 473.16 467.27 11.96 o -6 10 2 324.50 283.29 7.66 o -4 10 2 369.15 374.54 11.49 o -2 10 2 192.48 185.35 5.46 o 0 10 2 135.83 158.66 4.36 o 2 10 2 1413.44 1426.56 31.47 o 4 10 2 46.32 41.44 1.92 o 6 10 2 307.61 302.66 6.85 o -5 11 2 75.47 79.08 3.42 o -3 11 2 77.59 71.75 4.30 o -1 11 2 0.02 16.78 4.88 o 1 11 2 153.57 232.24 24.21 o 3 11 2 14.48 19.79 1.74 o -15 1 3 387.49 379.19 10.05 o -13 1 3 24.92 20.96 1.40 o -11 1 3 2213.30 2264.72 35.10 o -9 1 3 293.23 304.30 5.80 o -7 1 3 1296.67 1328.62 21.75 o -5 1 3 3767.09 3382.49 73.55 o -3 1 3 2727.13 2484.43 73.08 o -1 1 3 12445.76 13748.09 485.73 o 1 1 3 6450.84 7531.75 210.47 o 3 1 3 1164.73 938.65 18.06 o 5 1 3 8826.19 8825.25 118.60 o 7 1 3 170.03 162.25 3.05 o 9 1 3 1250.45 1178.64 20.83 o 11 1 3 117.66 99.70 2.86 o -14 2 3 552.23 541.61 14.05 o -12 2 3 770.79 721.79 14.98 o -10 2 3 8296.88 8558.59 131.28 o -8 2 3 119.28 81.84 1.88 o -6 2 3 22974.67 22235.07 975.71 o -4 2 3 18665.86 18995.23 738.02 o -2 2 3 18265.98 18133.41 457.88 o 2 2 3 120.55 188.09 3.71 o 4 2 3 21640.45 22235.77 809.50 o 6 2 3 6013.55 6129.69 85.95 o 8 2 3 6312.57 6383.32 98.17 o 10 2 3 2064.55 1951.90 36.31 o 12 2 3 183.62 193.80 10.13 o -15 3 3 1017.44 984.31 24.50 o -13 3 3 0.33 2.68 1.57 o -11 3 3 2315.66 2641.98 76.38 o -9 3 3 6392.85 6485.39 111.31 o -7 3 3 7439.06 7255.08 117.25 o -5 3 3 26067.70 26425.93 953.32 o -3 3 3 5274.48 6003.20 168.31 o -1 3 3 16002.38 15937.75 404.15 o 1 3 3 11027.30 11150.37 190.55 o 3 3 3 10614.34 10868.84 160.86 o 5 3 3 9213.02 9059.95 117.23 o 7 3 3 672.79 667.49 9.88 o 9 3 3 1289.28 1280.16 22.57 o 11 3 3 428.83 437.89 10.30 o -14 4 3 54.29 40.61 2.19 o -12 4 3 323.56 325.96 8.12 o -10 4 3 16.35 89.26 10.54 o -8 4 3 67.52 61.21 1.78 o -6 4 3 724.25 650.13 11.65 o -4 4 3 966.82 894.53 20.19 o -2 4 3 81.92 77.07 1.81 o 0 4 3 2922.20 3123.41 64.62 o 2 4 3 0.93 3.14 0.68 o 4 4 3 665.40 625.41 9.24 o 6 4 3 220.13 246.92 4.41 o 8 4 3 211.90 189.67 4.18 o 10 4 3 1189.56 1117.84 24.56 o -13 5 3 82.93 79.30 2.92 o -11 5 3 87.07 92.43 3.74 o -9 5 3 144.31 150.64 3.83 o -7 5 3 89.46 84.36 2.55 o -5 5 3 14.95 11.74 1.00 o -3 5 3 1112.31 1079.37 18.99 o 1 5 3 1195.57 1385.81 39.38 o 3 5 3 92.66 111.46 2.51 o 5 5 3 394.33 372.08 6.62 o 7 5 3 60.27 40.89 1.64 o 9 5 3 56.00 45.38 1.93 o 11 5 3 185.98 210.99 8.14 o -14 6 3 86.10 63.65 5.86 o -12 6 3 58.29 54.29 3.09 o -10 6 3 1630.22 1644.35 33.45 o -8 6 3 982.03 916.17 16.27 o -6 6 3 11864.21 11760.66 180.32 o -4 6 3 704.30 662.87 11.37 o -2 6 3 3546.01 3483.05 64.34 o 0 6 3 4369.92 4831.35 103.15 o 2 6 3 359.63 385.78 7.81 o 4 6 3 6663.44 6423.99 94.18 o 6 6 3 452.98 439.60 7.78 o 8 6 3 465.93 452.16 7.92 o 10 6 3 626.42 578.08 18.37 o -13 7 3 25.96 38.75 1.98 o -11 7 3 1153.65 1324.23 24.88 o -9 7 3 3411.41 3446.87 59.57 o -7 7 3 2787.06 2718.83 47.09 o -5 7 3 12036.28 11934.48 204.63 o -3 7 3 1072.11 1105.10 19.81 o -1 7 3 8386.11 8175.24 150.31 o 1 7 3 1899.71 1817.88 30.07 o 3 7 3 3659.89 3652.65 72.69 o 5 7 3 3198.68 3180.25 58.82 o 7 7 3 215.75 198.45 4.18 o 9 7 3 863.36 838.81 20.94 o -12 8 3 264.74 245.75 6.72 o -10 8 3 241.36 325.62 17.57 o -8 8 3 129.54 116.62 2.99 o -6 8 3 76.15 91.70 6.18 o -4 8 3 1590.64 1460.80 32.37 o -2 8 3 239.25 223.29 5.69 o 0 8 3 3202.16 3533.79 70.25 o 2 8 3 1.02 5.13 1.13 o 4 8 3 835.09 851.85 17.51 o 6 8 3 635.24 627.25 14.40 o 8 8 3 88.09 82.04 3.85 o -9 9 3 19.24 15.24 1.72 o -7 9 3 191.05 186.74 5.11 o -5 9 3 15.19 15.75 3.81 o -3 9 3 3.94 6.31 1.54 o -1 9 3 220.22 288.19 9.09 o 1 9 3 10.89 120.02 5.66 o 3 9 3 3.95 4.38 1.12 o 5 9 3 147.74 145.42 3.71 o 7 9 3 44.42 36.51 1.94 o -8 10 3 98.30 89.05 4.18 o -6 10 3 934.37 863.41 21.67 o -4 10 3 16.40 21.61 1.96 o -2 10 3 214.71 193.59 4.76 o 0 10 3 86.33 110.37 3.71 o 2 10 3 70.38 70.96 2.57 o 4 10 3 378.51 354.04 12.42 o -5 11 3 835.51 820.23 28.85 o -3 11 3 7.32 9.47 1.62 o -1 11 3 1337.82 1323.80 37.72 o 1 11 3 157.09 159.16 4.79 o -16 0 4 434.35 455.95 34.36 o -14 0 4 191.84 146.81 4.90 o -12 0 4 3778.84 3826.54 159.71 o -10 0 4 2609.37 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