#------------------------------------------------------------------------------ #$Date: 2016-09-21 22:55:27 +0300 (Wed, 21 Sep 2016) $ #$Revision: 186684 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/50/00/3500041.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_3500041 _cell_angle_alpha 90.000 _cell_angle_beta 112.566 _cell_angle_gamma 90.000 _cell_length_a 12.1448 _cell_length_b 4.4764 _cell_length_c 15.0812 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7688 _cod_data_source_file BrNit1.fcf _cod_data_source_block brnit1 _shelx_title ' brnit1_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.44 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0 642.48 836.06 36.79 o 4 0 0 225.99 255.02 5.71 o 5 0 0 273.99 289.90 6.16 o 6 0 0 741.58 759.36 14.09 o 7 0 0 564.94 585.19 10.59 o 8 0 0 1244.74 1262.70 22.76 o 9 0 0 1272.52 1283.69 27.08 o 10 0 0 756.13 780.96 17.34 o 11 0 0 1387.86 1546.90 40.91 o 12 0 0 1002.84 1146.69 30.49 o 13 0 0 454.54 534.79 15.50 o 14 0 0 126.65 141.46 4.36 o 1 1 0 488.04 538.67 15.88 o 2 1 0 2773.54 3715.04 93.34 o 3 1 0 11323.02 14115.65 570.02 o 4 1 0 1478.85 1642.68 27.04 o 5 1 0 1639.08 1673.16 27.20 o 6 1 0 3750.41 3929.94 50.84 o 7 1 0 975.88 929.26 12.29 o 8 1 0 1594.97 1576.33 21.58 o 9 1 0 321.72 314.76 4.56 o 10 1 0 12.73 10.85 0.48 o 11 1 0 14.86 14.53 0.60 o 12 1 0 30.74 25.88 0.85 o 13 1 0 16.25 14.41 0.78 o 14 1 0 75.69 85.02 2.62 o 0 2 0 0.94 3.26 0.91 o 1 2 0 763.04 852.65 15.93 o 2 2 0 392.92 433.69 7.65 o 3 2 0 523.93 584.01 8.72 o 4 2 0 905.70 957.90 15.37 o 5 2 0 728.98 763.38 11.14 o 6 2 0 244.65 242.72 3.69 o 7 2 0 33.36 33.35 0.70 o 8 2 0 156.08 147.16 2.49 o 9 2 0 2.71 2.19 0.30 o 10 2 0 136.53 124.98 2.22 o 11 2 0 11.40 9.50 0.58 o 12 2 0 2.52 1.90 0.55 o 13 2 0 10.61 10.59 0.92 o 1 3 0 7.25 5.92 0.49 o 2 3 0 943.14 946.82 15.22 o 3 3 0 729.11 728.67 12.77 o 4 3 0 2913.44 2982.65 50.39 o 5 3 0 628.12 622.87 10.32 o 6 3 0 528.61 526.72 9.81 o 7 3 0 1412.84 1454.54 26.29 o 8 3 0 186.36 182.92 3.59 o 9 3 0 239.75 238.56 4.78 o 10 3 0 30.05 25.96 0.89 o 11 3 0 21.86 18.32 0.95 o 12 3 0 0.93 -0.16 0.55 o 0 4 0 861.51 912.84 22.70 o 1 4 0 1297.47 1387.77 24.29 o 2 4 0 219.94 224.43 4.51 o 3 4 0 167.78 168.06 3.50 o 4 4 0 419.12 447.62 8.79 o 5 4 0 2.80 1.72 0.54 o 6 4 0 0.11 -0.48 0.48 o 7 4 0 153.70 144.11 3.98 o 8 4 0 142.27 135.15 4.15 o 9 4 0 42.01 37.39 1.35 o 10 4 0 146.20 136.63 5.99 o 1 5 0 99.97 106.88 2.32 o 2 5 0 68.71 70.35 1.60 o 3 5 0 9.85 8.43 0.62 o 4 5 0 9.42 8.07 0.64 o 5 5 0 27.15 25.45 1.04 o 6 5 0 10.26 8.56 0.68 o 7 5 0 21.95 23.06 1.30 o -14 1 1 0.14 -0.56 0.56 o -13 1 1 59.79 61.18 1.54 o -12 1 1 293.18 307.79 6.38 o -11 1 1 309.31 306.18 5.16 o -10 1 1 698.24 707.83 11.14 o -9 1 1 1965.11 1953.26 29.80 o -8 1 1 1714.26 1632.94 23.93 o -7 1 1 1436.85 1392.64 19.86 o -6 1 1 1929.37 1896.18 25.96 o -5 1 1 71.56 64.80 1.04 o -4 1 1 38.38 45.36 0.93 o -3 1 1 3579.16 4448.50 82.76 o -2 1 1 668.34 794.88 19.08 o -1 1 1 14684.00 18108.31 1267.76 o 0 1 1 487.52 600.83 20.77 o 1 1 1 1648.47 2285.22 71.07 o 2 1 1 14402.71 14927.41 1045.03 o 3 1 1 5843.64 7251.10 156.63 o 4 1 1 4472.56 5389.21 90.96 o 5 1 1 2793.31 3062.50 43.61 o 6 1 1 77.86 64.57 1.19 o 7 1 1 99.07 101.15 1.54 o 8 1 1 11.07 12.96 0.42 o 9 1 1 245.74 250.06 3.73 o 10 1 1 292.26 288.28 4.30 o 11 1 1 289.46 295.45 4.98 o 12 1 1 296.57 327.77 6.77 o 13 1 1 166.72 185.28 4.50 o 14 1 1 117.01 132.85 4.44 o -13 2 1 257.31 284.54 9.09 o -12 2 1 323.22 311.98 7.53 o -11 2 1 200.32 183.04 3.35 o -10 2 1 184.63 170.30 3.04 o -9 2 1 0.10 0.01 0.29 o -8 2 1 231.80 209.03 3.29 o -7 2 1 117.34 108.15 1.72 o -6 2 1 392.37 347.01 5.48 o -5 2 1 7062.46 7720.84 112.21 o -4 2 1 8855.17 10160.47 147.50 o -3 2 1 1948.72 1928.17 30.08 o -2 2 1 5245.29 5812.70 96.03 o -1 2 1 6549.22 7874.16 152.96 o 0 2 1 2194.98 2572.75 51.61 o 1 2 1 614.74 686.76 12.48 o 2 2 1 162.08 189.51 2.91 o 3 2 1 509.47 571.46 10.83 o 4 2 1 274.03 249.31 3.70 o 5 2 1 1305.93 1312.13 18.73 o 6 2 1 1293.42 1280.45 19.14 o 7 2 1 2127.46 2138.64 34.31 o 8 2 1 2442.72 2483.76 42.11 o 9 2 1 657.95 669.91 10.81 o 10 2 1 461.78 469.65 9.60 o 11 2 1 544.66 566.53 12.05 o 12 2 1 78.16 87.20 3.09 o 13 2 1 1.41 0.88 0.80 o -12 3 1 42.74 38.64 1.65 o -11 3 1 68.93 60.67 1.81 o -10 3 1 185.57 177.77 4.13 o -9 3 1 107.02 101.78 2.41 o -8 3 1 399.00 383.11 7.28 o -7 3 1 428.85 431.77 8.19 o -6 3 1 41.63 43.10 1.46 o -5 3 1 25.18 22.34 0.82 o -4 3 1 241.75 245.34 4.03 o -3 3 1 0.34 0.82 0.45 o -2 3 1 87.99 80.93 1.68 o -1 3 1 224.63 236.03 4.40 o 0 3 1 191.07 189.10 3.71 o 1 3 1 364.69 340.23 5.26 o 2 3 1 873.50 906.42 12.95 o 3 3 1 725.51 746.70 12.72 o 4 3 1 820.22 851.69 15.43 o 5 3 1 370.22 362.54 7.17 o 6 3 1 10.57 8.80 0.50 o 7 3 1 3.11 1.90 0.38 o 8 3 1 0.01 0.32 0.42 o 9 3 1 2.85 2.06 0.44 o 10 3 1 48.66 47.90 1.17 o 11 3 1 67.90 57.57 1.75 o 12 3 1 4.75 3.93 0.67 o -10 4 1 15.75 9.07 0.82 o -9 4 1 3.98 3.39 0.56 o -8 4 1 141.07 120.96 3.69 o -7 4 1 1.62 -0.28 0.58 o -6 4 1 0.60 0.16 0.55 o -5 4 1 303.74 324.61 6.70 o -4 4 1 0.30 0.24 0.61 o -3 4 1 7.94 4.81 0.49 o -2 4 1 222.14 230.84 4.66 o -1 4 1 46.75 44.93 1.29 o 0 4 1 48.87 42.29 1.17 o 1 4 1 61.11 62.66 1.54 o 2 4 1 11.71 9.29 0.57 o 3 4 1 4.70 3.25 0.46 o 4 4 1 47.90 46.15 1.34 o 5 4 1 66.11 66.66 1.86 o 6 4 1 107.91 102.40 2.82 o 7 4 1 58.37 53.28 1.50 o 8 4 1 35.41 32.46 1.75 o 9 4 1 11.11 10.97 0.72 o 10 4 1 0.14 0.37 0.63 o -7 5 1 76.29 85.08 2.69 o -6 5 1 99.44 106.76 2.72 o -5 5 1 11.28 10.19 0.73 o -4 5 1 27.20 23.68 0.98 o -3 5 1 23.36 17.04 0.75 o -2 5 1 152.99 158.98 3.06 o -1 5 1 170.11 181.53 3.59 o 0 5 1 116.66 125.37 3.16 o 1 5 1 184.51 206.64 4.16 o 2 5 1 152.76 171.02 3.90 o 3 5 1 194.48 219.95 4.58 o 4 5 1 117.38 131.17 3.00 o 5 5 1 56.89 65.62 1.88 o 6 5 1 21.16 19.07 1.14 o 7 5 1 4.03 3.49 0.61 o -15 0 2 181.96 215.64 10.12 o -14 0 2 122.22 128.24 3.66 o -13 0 2 28.59 28.09 1.38 o -12 0 2 263.81 272.70 7.45 o -11 0 2 13.58 12.93 0.86 o -10 0 2 1069.73 1083.41 25.34 o -9 0 2 1749.37 1708.85 31.87 o -8 0 2 4537.58 4551.35 75.19 o -7 0 2 3539.87 3610.61 65.08 o -6 0 2 8258.34 9183.65 184.71 o -5 0 2 9802.70 11242.64 247.95 o -4 0 2 7976.91 9532.03 271.11 o -3 0 2 812.81 981.62 22.93 o -2 0 2 1348.51 1421.33 50.34 o -1 0 2 740.76 766.45 37.91 o 1 0 2 1525.17 1890.85 72.95 o 2 0 2 2989.34 3693.86 128.66 o 3 0 2 12973.75 15717.41 955.03 o 4 0 2 7129.46 8452.79 223.41 o 5 0 2 2283.93 2194.31 40.90 o 6 0 2 6649.07 7602.34 153.09 o 7 0 2 5806.99 6376.64 171.10 o 8 0 2 216.75 193.12 3.71 o 9 0 2 225.74 235.56 4.88 o 10 0 2 12.13 12.70 0.64 o 11 0 2 159.26 161.73 4.23 o 12 0 2 197.17 210.15 5.81 o 13 0 2 187.41 211.04 6.27 o -14 1 2 297.88 330.78 7.47 o -13 1 2 215.80 231.95 5.07 o -12 1 2 324.44 343.98 6.55 o -11 1 2 850.39 865.75 13.95 o -10 1 2 7.88 7.29 0.43 o -9 1 2 396.75 374.32 5.53 o -8 1 2 472.58 442.50 6.37 o -7 1 2 51.00 49.43 0.81 o -6 1 2 230.69 225.60 3.26 o -5 1 2 934.35 979.81 16.15 o -4 1 2 221.93 312.32 5.85 o -3 1 2 3101.96 3620.94 67.37 o -2 1 2 8457.33 10459.45 326.28 o -1 1 2 6143.88 6891.49 222.54 o 0 1 2 8841.64 13362.66 935.66 o 1 1 2 3604.21 4724.25 164.60 o 2 1 2 1286.72 1523.99 33.62 o 3 1 2 481.56 599.02 10.47 o 4 1 2 269.86 300.84 4.52 o 5 1 2 346.17 387.82 5.24 o 6 1 2 411.10 405.56 5.40 o 7 1 2 636.42 650.93 9.33 o 8 1 2 228.42 209.97 3.09 o 9 1 2 278.89 274.32 4.09 o 10 1 2 705.10 742.14 11.42 o 11 1 2 189.79 192.09 3.51 o 12 1 2 197.18 210.73 4.62 o 13 1 2 113.70 119.38 3.17 o -14 2 2 0.07 0.80 0.65 o -13 2 2 2.34 1.70 0.47 o -12 2 2 14.18 10.15 0.79 o -11 2 2 22.94 17.91 0.69 o -10 2 2 130.64 124.55 2.15 o -9 2 2 45.68 39.12 0.82 o -8 2 2 125.48 115.72 1.98 o -7 2 2 732.98 738.09 10.57 o -6 2 2 12.27 14.04 0.48 o -5 2 2 0.42 3.01 0.32 o -4 2 2 806.63 831.63 13.01 o -3 2 2 3.33 1.79 0.24 o -2 2 2 126.33 125.84 2.10 o -1 2 2 9.91 8.29 0.47 o 0 2 2 95.88 91.91 1.56 o 1 2 2 84.63 81.77 1.39 o 2 2 2 43.77 39.23 0.82 o 3 2 2 829.36 923.22 14.44 o 4 2 2 43.92 38.42 0.79 o 5 2 2 1.93 2.25 0.27 o 6 2 2 235.61 243.54 3.80 o 7 2 2 0.80 1.41 0.30 o 8 2 2 0.42 1.13 0.34 o 9 2 2 0.04 0.35 0.34 o 10 2 2 14.38 14.81 0.63 o 11 2 2 1.98 2.51 0.43 o 12 2 2 13.04 12.04 0.78 o -13 3 2 160.56 151.78 4.96 o -12 3 2 184.56 179.77 5.32 o -11 3 2 284.27 274.69 6.63 o -10 3 2 372.73 345.46 7.10 o -9 3 2 6.31 5.29 0.56 o -8 3 2 785.13 714.31 13.94 o -7 3 2 152.59 142.49 3.07 o -6 3 2 985.07 991.69 18.60 o -5 3 2 42.50 39.88 1.25 o -4 3 2 386.71 360.62 6.60 o -3 3 2 1543.79 1564.52 25.12 o -2 3 2 1790.93 1812.12 29.87 o -1 3 2 2107.11 2179.00 34.92 o 0 3 2 1881.24 1919.65 29.98 o 1 3 2 958.78 926.49 13.53 o 2 3 2 730.53 727.77 10.87 o 3 3 2 421.88 440.80 7.12 o 4 3 2 24.18 24.00 0.69 o 5 3 2 3.70 4.59 0.38 o 6 3 2 323.74 321.02 5.92 o 7 3 2 352.38 350.08 6.04 o 8 3 2 211.42 209.94 3.80 o 9 3 2 402.83 392.34 7.73 o 10 3 2 347.92 342.15 6.75 o 11 3 2 190.75 207.57 6.11 o -11 4 2 3.76 1.01 0.77 o -10 4 2 49.88 42.65 1.93 o -9 4 2 415.27 418.13 11.20 o -8 4 2 189.05 198.70 4.92 o -7 4 2 272.41 265.42 6.38 o -6 4 2 273.13 277.06 7.55 o -5 4 2 919.07 984.53 22.12 o -4 4 2 641.32 670.83 13.10 o -3 4 2 15.51 14.78 0.72 o -2 4 2 62.31 56.91 1.31 o -1 4 2 10.10 6.73 0.50 o 0 4 2 38.03 30.69 1.00 o 1 4 2 169.51 174.91 3.91 o 2 4 2 383.98 403.42 8.03 o 3 4 2 732.32 790.02 16.05 o 4 4 2 461.87 491.42 11.58 o 5 4 2 329.63 366.69 9.12 o 6 4 2 362.71 381.06 9.03 o 7 4 2 250.20 257.75 6.55 o 8 4 2 123.74 120.41 3.97 o 9 4 2 3.19 1.24 0.87 o -7 5 2 0.20 1.34 0.70 o -6 5 2 0.33 -0.17 0.68 o -5 5 2 2.47 2.12 0.54 o -4 5 2 15.80 16.04 0.97 o -3 5 2 1.16 -0.29 0.62 o -2 5 2 42.70 36.43 1.36 o -1 5 2 105.66 105.07 2.47 o 0 5 2 24.42 13.41 0.93 o 1 5 2 26.98 21.65 1.23 o 2 5 2 5.31 2.84 0.51 o 3 5 2 4.91 3.92 0.60 o 4 5 2 15.96 16.52 0.89 o 5 5 2 1.51 1.65 0.59 o 6 5 2 17.23 14.49 1.39 o -15 1 3 110.41 129.40 4.88 o -14 1 3 28.95 30.66 1.10 o -13 1 3 442.94 483.10 10.34 o -12 1 3 412.59 415.71 7.37 o -11 1 3 14.09 7.57 0.53 o -10 1 3 0.78 0.06 0.27 o -9 1 3 6.90 4.75 0.45 o -8 1 3 273.79 244.47 3.42 o -7 1 3 1139.59 1089.74 14.15 o -6 1 3 3481.79 3501.32 44.60 o -5 1 3 4075.93 4347.78 71.38 o -4 1 3 4104.75 4758.66 95.64 o -3 1 3 7760.53 8611.18 189.77 o -2 1 3 3660.81 4152.63 77.28 o -1 1 3 1160.40 1442.60 42.72 o 0 1 3 2879.36 3699.02 96.51 o 1 1 3 33.53 33.51 0.81 o 2 1 3 2963.23 3812.44 68.58 o 3 1 3 142.01 167.61 2.44 o 4 1 3 244.55 202.32 2.87 o 5 1 3 3543.40 3765.92 50.54 o 6 1 3 2048.86 2035.14 27.39 o 7 1 3 744.46 719.03 10.54 o 8 1 3 1097.15 1127.85 16.12 o 9 1 3 882.75 898.72 13.48 o 10 1 3 189.68 193.00 3.20 o 11 1 3 22.29 23.18 0.79 o 12 1 3 23.93 23.83 1.12 o 13 1 3 0.37 0.10 0.45 o -14 2 3 46.13 44.79 1.98 o -13 2 3 131.76 128.30 3.40 o -12 2 3 512.02 489.50 10.98 o -11 2 3 369.41 361.21 7.47 o -10 2 3 1153.61 1111.86 17.44 o -9 2 3 3254.15 3171.65 50.90 o -8 2 3 953.33 914.85 14.37 o -7 2 3 348.12 325.17 5.77 o -6 2 3 991.21 891.86 14.71 o -5 2 3 195.14 189.95 3.10 o -4 2 3 30.61 22.11 0.67 o -3 2 3 309.78 306.32 5.12 o -2 2 3 2276.66 2436.57 43.88 o -1 2 3 3312.28 3614.00 61.11 o 0 2 3 2457.38 2572.54 41.22 o 1 2 3 4009.78 4209.50 69.20 o 2 2 3 7258.32 8605.22 137.55 o 3 2 3 4519.40 5110.37 75.94 o 4 2 3 1570.74 1643.91 24.49 o 5 2 3 650.84 691.41 11.14 o 6 2 3 182.02 177.40 3.03 o 7 2 3 5.08 4.08 0.42 o 8 2 3 209.73 207.75 3.75 o 9 2 3 246.68 246.41 4.31 o 10 2 3 346.89 353.34 6.28 o 11 2 3 352.55 364.12 6.91 o 12 2 3 199.82 212.85 6.23 o -13 3 3 17.99 16.28 1.14 o -12 3 3 29.70 26.00 1.46 o -11 3 3 2.86 1.52 0.68 o -10 3 3 1.98 1.07 0.52 o -9 3 3 8.93 7.59 0.54 o -8 3 3 9.37 6.24 0.90 o -7 3 3 75.02 67.33 1.63 o -6 3 3 704.22 667.50 13.07 o -5 3 3 405.70 366.14 7.18 o -4 3 3 609.27 624.46 11.75 o -3 3 3 663.34 651.37 11.49 o -2 3 3 374.03 358.49 6.16 o -1 3 3 612.33 654.22 10.81 o 0 3 3 36.28 36.30 0.79 o 1 3 3 73.61 73.00 1.25 o 2 3 3 10.45 7.87 0.41 o 3 3 3 70.23 70.47 1.32 o 4 3 3 86.75 83.00 1.63 o 5 3 3 113.88 119.69 2.19 o 6 3 3 165.54 172.44 3.06 o 7 3 3 190.21 181.05 3.21 o 8 3 3 160.20 162.14 3.07 o 9 3 3 96.36 93.76 1.84 o 10 3 3 59.63 58.28 1.83 o 11 3 3 32.23 28.50 1.37 o -11 4 3 6.04 5.82 0.81 o -10 4 3 0.11 0.15 0.57 o -9 4 3 48.35 48.57 3.24 o -8 4 3 79.96 76.69 2.54 o -7 4 3 2.05 10.49 1.22 o -6 4 3 93.43 101.36 3.28 o -5 4 3 28.26 51.10 3.71 o -4 4 3 23.70 17.12 1.03 o -3 4 3 0.06 -0.36 0.52 o -2 4 3 171.46 167.23 3.20 o -1 4 3 178.16 177.19 3.18 o 0 4 3 20.64 14.39 0.73 o 1 4 3 239.43 253.18 4.87 o 2 4 3 55.92 53.75 1.76 o 3 4 3 0.56 -0.25 0.48 o 4 4 3 25.76 28.42 0.96 o 5 4 3 9.24 8.92 0.56 o 6 4 3 0.11 -0.43 0.54 o 7 4 3 0.01 0.46 0.62 o 8 4 3 0.25 0.57 0.57 o 9 4 3 5.85 4.36 0.62 o -8 5 3 15.61 13.87 1.68 o -7 5 3 79.85 87.36 2.77 o -6 5 3 106.84 111.62 3.21 o -5 5 3 210.48 225.29 5.59 o -4 5 3 76.86 84.18 2.04 o -3 5 3 84.78 94.55 2.14 o -2 5 3 201.15 211.81 4.65 o -1 5 3 70.21 72.99 1.88 o 0 5 3 63.81 62.44 1.76 o 1 5 3 3.69 2.67 0.49 o 2 5 3 20.40 18.66 0.84 o 3 5 3 6.58 6.39 0.60 o 4 5 3 80.12 86.38 2.88 o 5 5 3 159.37 175.39 6.68 o 6 5 3 99.73 114.99 4.28 o -15 0 4 65.64 70.42 4.87 o -14 0 4 987.15 1091.02 36.38 o -13 0 4 1187.43 1283.47 34.57 o -12 0 4 254.50 251.36 7.48 o -11 0 4 873.90 859.58 21.84 o -10 0 4 1266.93 1229.52 24.81 o -9 0 4 161.20 155.39 3.57 o -8 0 4 178.30 165.19 3.71 o -7 0 4 325.89 351.27 6.62 o -6 0 4 1049.02 1033.21 19.02 o -5 0 4 165.30 142.17 3.59 o -4 0 4 11013.16 12342.29 344.64 o -3 0 4 4141.37 4540.18 116.53 o -2 0 4 14748.13 17189.49 849.25 o 0 0 4 3435.05 3902.98 122.20 o 1 0 4 7934.40 8861.38 276.56 o 2 0 4 2439.84 2672.15 65.94 o 3 0 4 125.22 145.81 3.47 o 4 0 4 586.47 587.78 11.45 o 5 0 4 1145.23 1245.49 24.21 o 6 0 4 791.87 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