#------------------------------------------------------------------------------ #$Date: 2017-06-05 17:30:59 +0300 (Mon, 05 Jun 2017) $ #$Revision: 197524 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/00/3500068.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_3500068 _cell_angle_alpha 90.000 _cell_angle_beta 117.323 _cell_angle_gamma 90.000 _cell_length_a 15.0049 _cell_length_b 7.5241 _cell_length_c 13.8287 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file BENDIM.fcf _cod_data_source_block bendim 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 80.74 86.84 2.24 o 4 0 0 1638.45 1475.37 51.57 o 6 0 0 3756.58 3896.00 109.19 o 8 0 0 18.44 17.04 0.46 o 10 0 0 808.03 803.30 16.03 o 12 0 0 149.24 149.09 2.37 o 14 0 0 585.65 506.01 8.66 o 16 0 0 105.63 86.61 1.87 o 1 1 0 2974.73 2979.00 52.70 o 3 1 0 488.57 495.81 8.22 o 5 1 0 3125.76 3109.68 55.75 o 7 1 0 1404.04 1672.11 18.54 o 9 1 0 595.87 682.03 6.99 o 11 1 0 0.19 0.13 0.21 o 13 1 0 114.81 88.50 1.37 o 15 1 0 389.65 386.00 5.05 o 17 1 0 13.33 16.18 1.82 o 0 2 0 895.90 754.30 26.77 o 2 2 0 11507.23 12297.68 215.40 o 4 2 0 2488.66 2413.57 60.27 o 6 2 0 0.11 0.03 0.12 o 8 2 0 114.40 109.48 1.17 o 10 2 0 282.71 269.84 2.73 o 12 2 0 4.64 6.65 0.34 o 14 2 0 47.61 43.50 1.02 o 16 2 0 57.26 56.04 1.33 o 1 3 0 534.48 494.45 5.85 o 3 3 0 23.22 24.49 0.60 o 5 3 0 169.11 181.61 2.17 o 7 3 0 437.10 471.83 4.74 o 9 3 0 0.79 1.51 0.20 o 11 3 0 0.00 0.01 0.30 o 13 3 0 6.11 5.99 0.46 o 15 3 0 86.86 105.12 1.93 o 0 4 0 428.97 426.44 7.69 o 2 4 0 1968.79 2066.44 32.48 o 4 4 0 14.92 16.10 0.37 o 6 4 0 633.07 632.17 7.16 o 8 4 0 64.18 64.40 0.95 o 10 4 0 42.92 33.94 0.81 o 12 4 0 256.31 255.25 4.09 o 14 4 0 12.41 17.67 0.95 o 1 5 0 115.65 129.74 2.08 o 3 5 0 249.23 279.55 3.46 o 5 5 0 47.76 40.09 0.71 o 7 5 0 677.96 642.70 9.53 o 9 5 0 208.47 218.02 3.51 o 11 5 0 474.96 459.78 7.71 o 13 5 0 40.32 34.34 1.07 o 0 6 0 2839.75 2997.18 52.58 o 2 6 0 174.18 150.82 2.10 o 4 6 0 253.89 247.17 3.13 o 6 6 0 830.77 821.80 18.32 o 8 6 0 322.85 299.91 5.44 o 10 6 0 273.90 280.99 5.87 o 12 6 0 595.66 633.43 10.21 o 1 7 0 0.15 0.62 0.29 o 3 7 0 10.04 10.27 0.95 o 5 7 0 634.00 619.18 11.09 o 7 7 0 11.78 8.37 1.38 o 9 7 0 128.99 129.01 2.81 o 11 7 0 19.81 19.95 1.11 o 0 8 0 299.01 314.49 6.72 o 2 8 0 13.18 13.33 0.60 o 4 8 0 0.03 0.75 0.37 o 6 8 0 96.50 95.44 2.12 o 8 8 0 41.29 45.51 1.29 o 1 9 0 22.30 20.73 0.84 o 3 9 0 174.17 172.26 3.31 o 5 9 0 296.68 290.47 6.22 o -17 1 1 46.64 52.71 1.24 o -15 1 1 40.86 32.22 0.74 o -13 1 1 397.44 368.92 4.65 o -11 1 1 44.77 36.73 0.59 o -9 1 1 1048.60 1158.94 11.78 o -7 1 1 930.61 942.12 9.99 o -5 1 1 2085.27 2077.20 36.28 o -3 1 1 212.53 200.99 3.77 o -1 1 1 487.49 452.82 19.34 o 1 1 1 5838.93 5994.67 124.73 o 3 1 1 1762.53 1731.20 62.38 o 5 1 1 8752.41 9239.08 162.65 o 7 1 1 438.81 389.58 3.93 o 9 1 1 1024.78 1002.59 9.94 o 11 1 1 0.00 1.64 0.27 o 13 1 1 146.48 138.43 1.86 o 15 1 1 39.42 46.08 1.06 o -16 2 1 80.86 73.19 1.55 o -14 2 1 167.90 166.62 2.64 o -12 2 1 746.71 712.86 8.69 o -10 2 1 1794.78 1779.78 18.16 o -8 2 1 1642.72 1832.16 18.95 o -6 2 1 35.35 16.84 0.33 o -4 2 1 306.39 300.71 3.39 o -2 2 1 2357.79 2320.26 81.10 o 0 2 1 11014.34 11227.02 227.11 o 2 2 1 159.22 159.92 2.11 o 4 2 1 71.52 65.42 0.77 o 6 2 1 88.54 110.43 1.16 o 8 2 1 10.34 9.37 0.32 o 10 2 1 11.37 12.92 0.41 o 12 2 1 419.21 368.25 4.97 o 14 2 1 0.04 -0.20 0.36 o 16 2 1 74.93 70.95 2.25 o -15 3 1 483.99 533.01 8.06 o -13 3 1 4.35 4.87 0.44 o -11 3 1 213.98 189.85 2.39 o -9 3 1 1402.50 1362.06 13.95 o -7 3 1 2.25 9.03 0.29 o -5 3 1 0.74 0.18 0.16 o -3 3 1 2160.11 2287.26 32.63 o -1 3 1 22.28 13.66 0.31 o 1 3 1 4.97 3.41 0.17 o 3 3 1 413.59 448.96 4.88 o 5 3 1 301.11 326.05 3.79 o 7 3 1 0.87 1.46 0.21 o 9 3 1 49.87 42.39 0.80 o 11 3 1 391.57 371.56 5.85 o 13 3 1 4.67 3.99 0.47 o 15 3 1 48.11 59.96 1.53 o -16 4 1 148.67 160.14 4.63 o -14 4 1 5.08 5.24 0.48 o -12 4 1 188.89 201.88 3.04 o -10 4 1 2355.22 2489.26 33.11 o -8 4 1 779.02 788.85 9.41 o -6 4 1 552.96 604.54 6.84 o -4 4 1 63.25 52.46 0.82 o -2 4 1 463.66 530.60 6.71 o 0 4 1 437.91 426.13 5.47 o 2 4 1 719.23 724.74 9.21 o 4 4 1 1143.70 1144.18 12.25 o 6 4 1 876.12 882.02 10.60 o 8 4 1 566.41 555.88 6.88 o 10 4 1 191.91 169.99 2.77 o 12 4 1 299.52 291.25 5.17 o 14 4 1 0.02 0.76 0.50 o -15 5 1 8.39 11.90 1.41 o -13 5 1 126.16 121.57 2.33 o -11 5 1 12.79 12.52 0.59 o -9 5 1 468.68 435.17 6.08 o -7 5 1 2087.73 2161.90 31.02 o -5 5 1 637.66 617.96 7.84 o -3 5 1 533.25 497.20 6.33 o -1 5 1 912.37 931.04 11.66 o 1 5 1 23.26 22.19 0.49 o 3 5 1 13.72 17.36 0.48 o 5 5 1 414.18 424.28 5.48 o 7 5 1 4230.10 4406.08 69.16 o 9 5 1 43.29 42.07 1.15 o 11 5 1 201.05 201.31 3.40 o 13 5 1 1195.26 1285.02 23.20 o -14 6 1 258.25 260.01 9.54 o -12 6 1 28.42 28.75 0.98 o -10 6 1 19.24 13.98 0.68 o -8 6 1 195.46 191.07 3.45 o -6 6 1 284.37 270.79 3.91 o -4 6 1 112.96 120.38 1.89 o -2 6 1 777.31 848.56 12.33 o 0 6 1 211.49 219.38 3.13 o 2 6 1 94.87 89.82 1.55 o 4 6 1 138.89 125.38 2.31 o 6 6 1 1209.73 1255.62 26.17 o 8 6 1 181.46 173.56 3.06 o 10 6 1 97.46 95.42 1.92 o 12 6 1 295.76 284.46 4.84 o -11 7 1 24.26 26.44 1.28 o -9 7 1 267.82 266.80 7.02 o -7 7 1 134.18 142.31 2.92 o -5 7 1 38.82 39.94 0.96 o -3 7 1 325.48 330.93 5.61 o -1 7 1 0.30 0.09 0.30 o 1 7 1 119.44 119.06 1.83 o 3 7 1 73.26 70.80 1.31 o 5 7 1 785.10 779.44 11.34 o 7 7 1 10.12 14.49 0.73 o 9 7 1 228.93 250.68 5.69 o 11 7 1 43.80 47.24 1.84 o -10 8 1 93.79 92.82 2.61 o -8 8 1 106.24 106.51 2.04 o -6 8 1 8.72 5.92 0.50 o -4 8 1 53.97 57.33 1.18 o -2 8 1 67.93 69.79 1.42 o 0 8 1 281.69 287.46 4.78 o 2 8 1 116.79 109.03 1.89 o 4 8 1 9.68 10.46 0.56 o 6 8 1 78.57 82.79 1.90 o 8 8 1 0.05 0.22 0.55 o -7 9 1 9.94 11.44 1.05 o -5 9 1 21.78 19.43 0.92 o -3 9 1 2.53 3.62 0.53 o -1 9 1 76.83 79.88 1.43 o 1 9 1 91.53 90.57 1.91 o 3 9 1 9.18 8.92 0.60 o 5 9 1 24.11 20.48 1.09 o -18 0 2 304.13 305.75 7.97 o -16 0 2 68.38 69.13 1.64 o -14 0 2 7.36 4.22 0.42 o -12 0 2 9.15 6.37 0.43 o -10 0 2 190.42 205.17 3.41 o -8 0 2 545.13 616.67 11.13 o -6 0 2 28.28 30.94 0.68 o -4 0 2 0.36 -0.13 0.13 o -2 0 2 21.04 14.45 1.21 o 4 0 2 1133.09 936.20 16.44 o 8 0 2 46.18 44.11 1.04 o 10 0 2 502.99 423.79 7.37 o 12 0 2 808.42 738.93 10.31 o 14 0 2 167.70 159.45 3.48 o 16 0 2 20.34 22.08 2.77 o -17 1 2 68.99 73.00 1.40 o -15 1 2 11.75 11.39 0.55 o -13 1 2 85.46 82.95 1.15 o -11 1 2 698.17 718.72 7.71 o -9 1 2 959.04 1037.63 10.56 o -7 1 2 190.29 181.68 2.08 o -5 1 2 22.84 25.23 0.36 o -1 1 2 1331.71 1212.55 42.73 o 1 1 2 247.09 250.83 3.37 o 3 1 2 48.20 35.89 0.55 o 5 1 2 0.42 1.55 0.13 o 7 1 2 270.48 278.59 2.86 o 9 1 2 59.71 70.53 0.90 o 11 1 2 306.99 242.07 3.10 o 13 1 2 462.93 411.74 4.79 o 15 1 2 8.02 5.18 0.46 o -16 2 2 104.64 91.60 1.79 o -14 2 2 27.70 24.94 0.71 o -12 2 2 388.24 381.80 4.04 o -10 2 2 2.00 5.88 0.25 o -8 2 2 288.35 304.30 3.17 o -6 2 2 25.09 19.43 0.32 o -4 2 2 9015.91 9460.79 166.34 o 0 2 2 5.09 2.29 0.17 o 2 2 2 289.27 272.16 2.86 o 4 2 2 3797.33 4334.71 154.29 o 6 2 2 1267.43 1250.33 11.41 o 8 2 2 48.88 43.11 0.64 o 10 2 2 75.97 68.02 1.13 o 12 2 2 50.69 38.98 1.01 o 14 2 2 9.43 12.16 0.61 o -17 3 2 321.11 324.87 5.38 o -15 3 2 25.26 31.88 0.99 o -13 3 2 585.14 585.76 7.04 o -11 3 2 354.12 371.56 4.43 o -9 3 2 3557.26 3745.25 43.83 o -7 3 2 1340.25 1349.41 16.83 o -5 3 2 6880.82 7204.87 312.99 o -3 3 2 2489.81 2454.51 99.99 o -1 3 2 667.73 602.32 8.14 o 1 3 2 598.28 602.29 6.80 o 3 3 2 145.56 143.76 2.22 o 5 3 2 1151.60 1211.11 15.24 o 7 3 2 512.39 455.84 5.30 o 9 3 2 957.73 893.95 13.37 o 11 3 2 223.99 214.22 3.50 o 13 3 2 134.49 136.27 2.31 o 15 3 2 24.10 28.71 1.22 o -16 4 2 252.04 265.89 4.36 o -14 4 2 0.21 -0.23 0.41 o -12 4 2 18.08 19.06 0.57 o -10 4 2 965.46 983.27 13.93 o -8 4 2 0.24 3.00 0.22 o -6 4 2 104.51 110.75 1.32 o -4 4 2 1069.25 1087.11 12.78 o -2 4 2 254.74 303.69 3.47 o 0 4 2 157.03 162.88 2.21 o 2 4 2 330.41 325.99 4.81 o 4 4 2 175.03 193.27 2.53 o 6 4 2 170.96 183.43 2.47 o 8 4 2 248.75 235.85 3.83 o 10 4 2 622.71 650.64 9.75 o 12 4 2 106.50 113.53 2.07 o 14 4 2 32.54 29.92 1.03 o -15 5 2 17.30 24.55 1.27 o -13 5 2 30.26 35.19 0.96 o -11 5 2 2.10 1.43 0.40 o -9 5 2 1.12 0.59 0.34 o -7 5 2 3.22 1.59 0.25 o -5 5 2 24.52 20.66 0.55 o -3 5 2 1087.76 1111.77 15.14 o -1 5 2 122.24 144.54 1.95 o 1 5 2 204.23 208.51 2.81 o 3 5 2 333.01 344.22 5.58 o 5 5 2 44.93 52.41 1.06 o 7 5 2 317.52 314.82 4.48 o 9 5 2 106.40 104.96 1.99 o 11 5 2 248.02 239.87 3.68 o 13 5 2 1.60 0.70 0.54 o -14 6 2 93.63 79.34 1.92 o -12 6 2 65.68 74.24 1.98 o -10 6 2 0.51 0.25 0.45 o -8 6 2 97.58 89.19 2.03 o -6 6 2 17.20 16.98 0.65 o -4 6 2 64.12 63.46 1.29 o -2 6 2 24.87 21.56 0.63 o 0 6 2 629.73 656.90 8.90 o 2 6 2 414.96 406.65 6.04 o 4 6 2 0.27 1.45 0.30 o 6 6 2 299.47 281.60 4.13 o 8 6 2 0.00 -0.30 0.35 o 10 6 2 34.03 29.28 0.95 o 12 6 2 1135.27 1195.61 21.18 o -11 7 2 76.86 86.47 1.86 o -9 7 2 120.23 114.34 2.35 o -7 7 2 211.08 199.04 4.70 o -5 7 2 255.66 222.79 3.49 o -3 7 2 392.19 378.07 6.24 o -1 7 2 347.94 354.00 5.86 o 1 7 2 25.08 22.50 0.67 o 3 7 2 16.63 15.75 0.59 o 5 7 2 774.40 781.68 11.26 o 7 7 2 400.01 402.56 6.60 o 9 7 2 16.94 18.34 0.93 o -10 8 2 122.37 122.49 2.55 o -8 8 2 108.15 109.87 2.31 o -6 8 2 166.98 156.32 4.43 o -4 8 2 1.44 1.47 0.37 o -2 8 2 168.71 170.33 3.31 o 0 8 2 4.86 5.48 0.71 o 2 8 2 401.94 417.40 6.80 o 4 8 2 122.00 123.27 2.31 o 6 8 2 53.80 48.94 1.37 o 8 8 2 1.72 1.40 0.67 o -7 9 2 91.04 90.57 2.98 o -5 9 2 28.94 30.17 1.08 o -3 9 2 1049.02 1083.20 15.68 o -1 9 2 114.19 118.57 2.45 o 1 9 2 3.93 4.68 0.49 o 3 9 2 652.55 660.22 13.63 o 5 9 2 3.32 2.80 1.52 o -17 1 3 35.10 29.60 0.82 o -15 1 3 43.12 42.20 0.80 o -13 1 3 1156.55 1186.89 15.08 o -11 1 3 237.27 205.34 2.32 o -9 1 3 0.27 0.73 0.12 o -7 1 3 2.83 2.17 0.14 o -5 1 3 281.45 243.69 2.91 o -1 1 3 606.90 640.78 16.93 o 1 1 3 573.28 528.26 6.38 o 3 1 3 546.18 513.69 5.27 o 5 1 3 427.18 403.92 4.15 o 7 1 3 876.85 840.97 8.12 o 9 1 3 278.61 252.56 2.66 o 11 1 3 21.13 36.53 0.79 o 13 1 3 205.63 191.77 2.55 o 15 1 3 28.06 35.26 1.10 o -18 2 3 200.96 211.17 4.36 o -16 2 3 248.27 251.26 3.46 o -14 2 3 152.57 142.05 1.97 o -12 2 3 376.32 357.08 4.74 o -10 2 3 1181.24 1283.66 13.06 o -8 2 3 2088.23 2191.79 23.15 o -6 2 3 3172.42 3234.93 80.00 o -4 2 3 3579.75 3736.45 66.45 o -2 2 3 5790.32 6002.79 105.59 o 0 2 3 240.08 241.70 2.91 o 2 2 3 12015.15 12723.49 223.03 o 4 2 3 47.06 63.25 0.71 o 6 2 3 1423.53 1464.55 15.65 o 8 2 3 206.62 194.16 2.03 o 10 2 3 44.48 35.87 0.72 o 12 2 3 38.85 43.74 1.02 o 14 2 3 50.78 50.18 1.65 o -17 3 3 7.69 10.69 0.57 o -15 3 3 159.92 153.69 2.26 o -13 3 3 0.50 1.80 0.27 o -11 3 3 73.42 83.81 1.13 o -9 3 3 3.63 0.56 0.16 o -7 3 3 0.27 -0.14 0.14 o -5 3 3 240.56 227.27 2.78 o -3 3 3 26.84 40.70 0.83 o -1 3 3 0.03 -0.12 0.12 o 1 3 3 1506.13 1615.97 20.17 o 3 3 3 618.08 628.00 7.89 o 5 3 3 40.99 49.22 0.71 o 7 3 3 122.21 109.10 1.55 o 9 3 3 323.57 376.62 4.90 o 11 3 3 246.54 251.23 3.72 o 13 3 3 24.56 22.72 0.96 o -16 4 3 6.85 6.81 0.58 o -14 4 3 54.03 44.79 0.96 o -12 4 3 74.83 73.42 1.16 o -10 4 3 2538.19 2670.57 31.24 o -8 4 3 748.56 743.81 8.40 o -6 4 3 263.82 219.30 2.73 o -2 4 3 83.68 78.19 1.03 o 0 4 3 24.76 23.87 0.43 o 2 4 3 39.95 33.15 0.54 o 4 4 3 2827.62 3118.62 41.52 o 6 4 3 205.44 191.42 2.56 o 8 4 3 354.48 330.60 4.66 o 10 4 3 1160.37 1173.10 15.04 o 12 4 3 169.35 187.29 4.46 o 14 4 3 31.85 38.69 1.58 o -15 5 3 232.89 235.85 5.32 o -13 5 3 154.95 145.98 2.34 o -11 5 3 60.98 58.59 1.08 o -9 5 3 366.85 362.45 4.49 o -7 5 3 48.26 51.03 1.08 o -5 5 3 26.48 30.80 0.69 o -3 5 3 18.11 24.76 0.53 o -1 5 3 1.73 1.38 0.20 o 1 5 3 116.36 114.93 1.49 o 3 5 3 918.11 984.98 12.52 o 5 5 3 29.43 30.39 0.69 o 7 5 3 115.40 108.57 1.70 o 9 5 3 41.62 36.87 0.95 o 11 5 3 53.96 52.50 1.32 o 13 5 3 130.15 150.79 3.48 o -14 6 3 0.70 0.82 0.72 o -12 6 3 197.74 189.41 3.94 o -10 6 3 24.49 22.44 0.81 o -8 6 3 101.97 101.71 1.83 o -6 6 3 5.42 5.35 0.43 o -4 6 3 11.08 10.04 0.55 o -2 6 3 446.51 477.87 7.01 o 0 6 3 22.92 19.37 0.52 o 2 6 3 30.64 30.79 0.94 o 4 6 3 1031.35 1034.16 15.06 o 6 6 3 58.33 68.44 1.18 o 8 6 3 12.38 13.60 0.67 o 10 6 3 41.00 46.57 1.20 o -13 7 3 155.27 165.09 3.76 o -11 7 3 35.23 31.35 1.12 o -9 7 3 332.50 320.96 6.09 o -7 7 3 8.93 10.46 0.58 o -5 7 3 344.43 339.86 5.68 o -3 7 3 298.67 307.84 5.17 o -1 7 3 8.81 8.29 0.48 o 1 7 3 210.74 214.79 3.15 o 3 7 3 34.68 32.12 0.80 o 5 7 3 857.37 836.91 11.33 o 7 7 3 2.81 1.41 0.48 o 9 7 3 4.51 5.11 0.64 o -10 8 3 14.64 13.70 1.33 o -8 8 3 5.64 7.83 0.88 o -6 8 3 0.68 1.58 0.87 o -4 8 3 3.38 2.67 0.44 o -2 8 3 227.05 226.36 3.85 o 0 8 3 204.84 206.21 3.92 o 2 8 3 2411.00 2491.58 42.28 o 4 8 3 24.98 25.12 1.03 o 6 8 3 46.74 47.23 1.37 o 8 8 3 313.30 332.57 12.53 o -7 9 3 0.72 1.74 0.50 o -5 9 3 0.06 0.55 0.44 o -3 9 3 58.77 59.99 1.20 o -1 9 3 19.38 20.08 0.82 o 1 9 3 468.59 474.53 8.54 o 3 9 3 35.68 35.14 1.56 o -18 0 4 35.34 34.92 1.20 o -16 0 4 511.64 521.00 8.43 o -14 0 4 2196.98 2308.67 36.30 o -12 0 4 55.86 54.05 1.15 o -10 0 4 281.59 255.85 3.81 o -8 0 4 1543.02 1541.79 22.06 o -6 0 4 4.50 6.84 0.40 o -4 0 4 4872.96 4415.16 155.74 o -2 0 4 2052.00 2221.62 77.80 o 0 0 4 62.88 57.42 1.46 o 2 0 4 794.92 891.16 12.97 o 4 0 4 356.38 294.78 4.58 o 6 0 4 4.26 3.96 0.30 o 8 0 4 241.88 229.52 3.87 o 10 0 4 591.39 520.44 8.03 o 12 0 4 21.90 18.30 0.81 o 14 0 4 0.24 -0.76 0.78 o -17 1 4 0.93 1.33 0.34 o -15 1 4 6.52 6.94 0.37 o -13 1 4 688.32 722.05 9.12 o -11 1 4 1549.64 1559.01 16.53 o -9 1 4 50.84 50.56 0.60 o -7 1 4 1198.23 1351.68 13.15 o -5 1 4 1678.09 1753.48 25.81 o -3 1 4 1525.81 1606.11 29.72 o -1 1 4 2196.00 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