#------------------------------------------------------------------------------ #$Date: 2026-01-20 17:28:07 +0000 (Tue, 20 Jan 2026) $ #$Revision: 304194 $ #$URL: svn://www.crystallography.net/cod/hkl/3/50/01/3500150.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_3500150 _cell_angle_alpha 90.000 _cell_angle_beta 110.499 _cell_angle_gamma 90.000 _cell_length_a 12.7636 _cell_length_b 4.5286 _cell_length_c 12.0133 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.6994 _cod_data_source_file nitbr1.fcf _cod_data_source_block nitbr1 _shelx_title ' nitbr1_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.96 _shelx_f_squared_multiplier 1.000 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 2347.06 2431.04 52.82 o 6 0 0 10794.83 11019.32 274.44 o 8 0 0 3892.49 3478.33 67.27 o 10 0 0 6773.40 5694.94 193.14 o 12 0 0 521.61 655.27 47.67 o 14 0 0 1228.72 1340.56 45.07 o 16 0 0 1298.66 1321.73 107.70 o 1 1 0 11462.25 12722.59 248.17 o 5 1 0 20336.73 19094.14 315.11 o 7 1 0 4675.82 4491.91 65.28 o 9 1 0 7604.93 7329.50 117.46 o 11 1 0 5005.77 4671.38 86.33 o 13 1 0 748.58 772.24 19.80 o 15 1 0 1700.78 1820.67 53.20 o 0 2 0 8958.68 8841.08 191.30 o 2 2 0 318.04 342.99 6.99 o 4 2 0 4790.66 5067.49 76.09 o 6 2 0 1259.82 1209.46 18.47 o 8 2 0 393.20 382.36 8.18 o 10 2 0 949.52 867.73 16.66 o 12 2 0 70.00 83.45 3.19 o 14 2 0 195.22 231.99 11.13 o 16 2 0 161.06 187.11 21.34 o 1 3 0 25.52 33.17 5.85 o 3 3 0 17.26 37.68 1.88 o 5 3 0 137.39 151.25 5.66 o 7 3 0 67.76 61.74 2.30 o 9 3 0 82.53 89.36 3.59 o 11 3 0 71.50 71.92 2.73 o 13 3 0 21.42 20.84 2.35 o 15 3 0 21.55 24.69 2.12 o 0 4 0 5480.43 5720.62 96.38 o 2 4 0 161.45 171.45 3.32 o 4 4 0 3044.41 3019.25 36.60 o 6 4 0 743.42 798.39 12.79 o 8 4 0 332.36 337.30 7.09 o 10 4 0 503.71 535.13 11.30 o 12 4 0 42.37 54.83 2.74 o 1 5 0 1519.82 1519.33 25.18 o 3 5 0 41.01 122.61 3.98 o 5 5 0 2325.02 2331.32 35.86 o 7 5 0 483.64 454.34 10.53 o 9 5 0 1051.37 1058.55 22.48 o 0 6 0 1763.00 1911.54 50.64 o 2 6 0 84.25 79.78 2.95 o 4 6 0 985.25 944.03 43.98 o 6 6 0 385.87 346.40 11.13 o -17 1 1 252.97 263.02 11.90 o -15 1 1 303.44 342.05 11.41 o -13 1 1 547.28 565.28 16.34 o -11 1 1 2503.12 2387.29 65.41 o -9 1 1 65.22 217.33 5.75 o -7 1 1 7205.42 6892.11 106.96 o -5 1 1 1218.76 1407.56 19.50 o -3 1 1 6321.44 7436.03 100.53 o -1 1 1 8470.88 9595.57 193.47 o 1 1 1 87.00 120.40 2.31 o 3 1 1 9811.86 10333.93 152.40 o 5 1 1 1899.10 1857.30 24.65 o 7 1 1 2125.00 2089.65 32.19 o 9 1 1 2872.21 2637.97 45.20 o 11 1 1 28.86 28.41 2.48 o 13 1 1 1015.08 1092.42 27.81 o 15 1 1 115.88 152.93 6.65 o -14 2 1 56.14 62.94 3.93 o -12 2 1 2910.06 3175.35 60.01 o -10 2 1 1550.75 1493.74 26.71 o -8 2 1 3197.87 3035.66 50.05 o -6 2 1 13643.48 14301.71 218.62 o -4 2 1 2.10 3.85 0.93 o -2 2 1 29269.73 28601.37 781.94 o 0 2 1 7878.43 8235.99 157.13 o 2 2 1 13631.87 14197.86 224.29 o 4 2 1 16097.59 16155.12 212.76 o 6 2 1 391.44 428.23 7.05 o 8 2 1 8536.90 7987.36 145.66 o 10 2 1 1116.07 1084.56 18.55 o 12 2 1 1443.29 1463.85 31.73 o 14 2 1 1279.05 1373.74 47.03 o -15 3 1 472.37 458.78 29.50 o -13 3 1 1043.06 1021.36 30.67 o -11 3 1 3896.32 3969.14 64.43 o -9 3 1 175.54 471.29 11.99 o -7 3 1 9615.29 9352.47 127.64 o -5 3 1 2278.18 2366.63 33.01 o -3 3 1 6811.37 7131.39 86.21 o -1 3 1 12464.87 11739.18 202.65 o 1 3 1 77.43 86.80 3.34 o 3 3 1 13216.68 13406.12 192.34 o 5 3 1 3294.41 3217.62 38.88 o 7 3 1 3904.52 3725.79 61.68 o 9 3 1 4522.29 4601.08 72.04 o 11 3 1 78.89 79.34 2.76 o 13 3 1 1657.28 1751.48 59.10 o -12 4 1 744.00 782.26 23.67 o -10 4 1 511.41 523.69 10.17 o -8 4 1 896.97 866.54 19.08 o -6 4 1 3441.93 3397.35 43.09 o -4 4 1 43.90 46.61 1.83 o -2 4 1 5530.79 5490.19 60.44 o 0 4 1 1104.79 1125.80 13.42 o 2 4 1 2566.25 2507.99 33.26 o 4 4 1 2825.60 2815.21 36.24 o 6 4 1 48.19 60.87 2.27 o 8 4 1 1737.86 1708.00 31.69 o 10 4 1 371.95 381.67 8.93 o 12 4 1 316.53 315.22 10.21 o -11 5 1 54.27 49.95 3.10 o -9 5 1 13.09 19.57 1.56 o -7 5 1 127.99 126.19 4.08 o -5 5 1 54.12 57.27 2.05 o -3 5 1 69.82 72.90 2.63 o -1 5 1 355.98 347.67 7.77 o 1 5 1 2.84 3.33 0.98 o 3 5 1 434.24 447.66 7.23 o 5 5 1 109.26 112.77 3.13 o 7 5 1 165.89 166.59 5.82 o 9 5 1 121.73 123.19 3.90 o -6 6 1 23.85 21.44 1.85 o -4 6 1 5.92 8.38 2.20 o -2 6 1 55.02 54.00 2.49 o 0 6 1 54.47 53.63 2.41 o 2 6 1 37.00 36.60 2.46 o 4 6 1 84.63 63.50 3.92 o -16 0 2 152.92 145.94 6.83 o -14 0 2 3606.19 3801.02 191.34 o -12 0 2 4748.41 5096.72 311.81 o -10 0 2 4812.61 5028.53 171.31 o -8 0 2 22006.09 20017.24 403.87 o -6 0 2 350.08 412.06 7.58 o -4 0 2 34954.48 34886.24 1407.90 o -2 0 2 6187.21 7602.52 163.67 o 0 0 2 4514.54 4677.63 109.23 o 2 0 2 27371.18 26272.04 669.28 o 4 0 2 4673.72 4672.61 81.01 o 6 0 2 18234.82 18060.97 325.92 o 8 0 2 10745.47 9311.20 202.06 o 10 0 2 3200.90 2975.28 77.82 o 12 0 2 6022.23 5848.57 197.45 o 14 0 2 35.38 32.13 3.59 o 16 0 2 1153.49 1237.33 71.64 o -17 1 2 318.05 325.89 14.14 o -15 1 2 586.30 659.83 20.67 o -13 1 2 2563.67 2573.51 68.30 o -11 1 2 72.98 80.65 3.42 o -9 1 2 6025.52 5916.16 87.06 o -7 1 2 9462.88 9377.33 119.55 o -5 1 2 2722.02 2829.41 39.03 o -1 1 2 1331.64 1357.76 19.32 o 3 1 2 8975.02 9141.93 116.86 o 5 1 2 10176.52 9684.83 121.60 o 7 1 2 7898.01 7284.29 108.48 o 9 1 2 9.72 157.49 4.99 o 11 1 2 2215.63 2136.71 40.34 o 13 1 2 893.38 948.12 22.79 o 15 1 2 115.74 136.36 6.70 o -16 2 2 12.83 14.16 2.34 o -14 2 2 417.41 422.57 13.89 o -12 2 2 576.95 586.12 18.49 o -10 2 2 487.09 517.33 10.53 o -8 2 2 3037.90 2982.82 51.63 o -6 2 2 4.63 12.83 1.47 o -4 2 2 4561.75 4569.03 63.47 o -2 2 2 1694.40 1747.67 29.91 o 0 2 2 1296.92 1358.19 20.58 o 2 2 2 3797.28 3749.14 56.03 o 4 2 2 260.85 271.35 5.30 o 6 2 2 2035.25 1923.17 29.07 o 8 2 2 1299.88 1292.62 21.72 o 10 2 2 321.33 332.49 6.99 o 12 2 2 748.79 794.72 17.26 o 14 2 2 0.11 1.91 1.36 o -15 3 2 1.97 1.51 1.42 o -13 3 2 8.14 10.27 1.54 o -11 3 2 14.84 12.01 1.89 o -9 3 2 24.42 36.15 2.08 o -7 3 2 207.50 206.86 5.53 o -5 3 2 12.03 14.79 1.34 o -3 3 2 618.97 656.95 12.56 o -1 3 2 2.81 4.52 1.02 o 1 3 2 582.39 599.29 10.81 o 3 3 2 11.45 23.67 2.55 o 5 3 2 91.13 91.87 3.74 o 7 3 2 20.41 36.26 2.22 o 9 3 2 0.01 -0.23 1.85 o 11 3 2 3.68 7.12 1.20 o 13 3 2 14.64 14.24 1.70 o -14 4 2 383.57 354.64 12.80 o -12 4 2 460.16 435.46 12.05 o -10 4 2 493.23 482.08 9.86 o -8 4 2 1749.11 1658.59 26.37 o -6 4 2 30.42 31.98 1.87 o -4 4 2 2013.98 2037.13 24.64 o -2 4 2 688.72 679.68 9.22 o 0 4 2 343.12 377.31 6.25 o 2 4 2 2207.57 2179.59 31.60 o 4 4 2 270.45 271.21 5.18 o 6 4 2 1590.70 1677.02 23.85 o 8 4 2 993.53 985.50 19.82 o 10 4 2 354.35 366.64 7.87 o 12 4 2 595.89 562.49 19.45 o -11 5 2 12.78 11.23 1.33 o -9 5 2 746.08 664.15 14.99 o -7 5 2 1134.81 1087.65 18.38 o -5 5 2 345.25 329.57 6.83 o -3 5 2 3800.95 3797.66 55.90 o -1 5 2 59.20 61.32 2.12 o 1 5 2 3675.00 3734.35 44.35 o 3 5 2 945.97 994.99 15.52 o 5 5 2 1000.44 1070.74 18.52 o 7 5 2 1003.12 964.65 28.63 o 9 5 2 0.91 12.80 2.77 o -6 6 2 0.74 -1.25 1.45 o -4 6 2 950.24 960.79 23.72 o -2 6 2 332.49 336.96 8.36 o 0 6 2 247.49 260.74 7.20 o 2 6 2 843.73 868.11 20.23 o 4 6 2 43.53 41.34 2.97 o -17 1 3 106.82 111.01 4.83 o -15 1 3 608.75 646.71 23.69 o -13 1 3 46.67 48.79 3.09 o -11 1 3 1019.30 1132.76 24.74 o -9 1 3 2552.00 2632.47 34.56 o -7 1 3 22.43 22.13 1.57 o -5 1 3 11615.85 12422.46 177.58 o -3 1 3 4669.52 5307.13 71.68 o -1 1 3 16192.30 16214.35 326.43 o 1 1 3 10496.82 10691.43 152.60 o 3 1 3 2617.46 2782.83 35.44 o 5 1 3 6459.59 5882.78 71.20 o 7 1 3 59.71 67.66 2.74 o 9 1 3 1374.13 1338.94 22.74 o 11 1 3 654.36 650.53 14.45 o 13 1 3 36.44 41.67 3.14 o 15 1 3 337.28 357.86 15.46 o -14 2 3 2549.60 2355.78 70.69 o -12 2 3 476.63 485.28 13.33 o -10 2 3 9951.85 9881.03 171.95 o -8 2 3 334.36 388.77 6.69 o -6 2 3 13589.77 15362.30 243.94 o -4 2 3 6124.24 6201.53 99.48 o -2 2 3 2350.12 2447.31 35.11 o 0 2 3 12647.52 12842.03 203.06 o 2 2 3 3028.96 2978.57 46.34 o 4 2 3 6907.12 6552.64 101.10 o 6 2 3 8982.12 8407.96 122.16 o 8 2 3 585.83 585.94 11.38 o 10 2 3 5218.71 5072.40 88.78 o 12 2 3 113.74 158.55 5.10 o 14 2 3 1007.05 1013.59 88.50 o -15 3 3 1031.73 957.99 103.25 o -13 3 3 106.07 98.23 4.25 o -11 3 3 1693.14 1749.40 31.47 o -9 3 3 4136.95 4148.00 66.59 o -7 3 3 159.31 167.06 3.98 o -5 3 3 14342.33 14239.65 174.23 o -3 3 3 2751.15 3222.63 38.02 o -1 3 3 14378.28 13762.43 172.41 o 1 3 3 10466.24 9996.70 140.23 o 3 3 3 3071.76 3295.01 41.53 o 5 3 3 8527.62 8650.59 115.77 o 7 3 3 145.13 146.75 5.56 o 9 3 3 2166.76 2366.76 39.58 o 11 3 3 1206.98 1231.56 29.09 o 13 3 3 63.43 77.12 4.32 o -14 4 3 558.95 510.62 19.54 o -12 4 3 155.75 156.60 4.35 o -10 4 3 2103.80 2036.10 35.47 o -8 4 3 83.50 80.18 2.85 o -6 4 3 2452.36 2528.93 33.47 o -4 4 3 1945.89 1874.48 23.58 o -2 4 3 375.88 378.92 5.89 o 0 4 3 3760.72 3763.17 49.08 o 2 4 3 621.71 607.25 8.98 o 4 4 3 2017.26 2092.27 28.22 o 6 4 3 2083.00 2146.52 30.22 o 8 4 3 220.59 244.44 6.28 o 10 4 3 1237.46 1265.34 29.59 o -11 5 3 73.68 67.16 3.92 o -9 5 3 150.70 136.92 4.20 o -7 5 3 38.24 37.35 1.79 o -5 5 3 382.99 353.23 8.16 o -3 5 3 8.30 19.63 1.44 o -1 5 3 292.81 300.44 5.72 o 1 5 3 135.52 141.35 3.54 o 3 5 3 35.51 48.55 2.21 o 5 5 3 151.39 163.46 4.19 o 7 5 3 18.90 22.20 1.76 o 9 5 3 44.36 38.79 2.39 o -6 6 3 76.56 69.01 6.85 o -4 6 3 11.15 11.37 1.55 o -2 6 3 17.36 16.62 1.74 o 0 6 3 17.53 14.95 1.56 o 2 6 3 5.93 6.83 1.32 o 4 6 3 6.66 5.63 1.76 o -16 0 4 1812.29 1857.60 81.86 o -14 0 4 53.87 61.06 5.47 o -12 0 4 6816.02 7844.83 386.39 o -10 0 4 3408.79 2922.33 183.32 o -8 0 4 8087.56 8219.61 158.26 o -6 0 4 26252.07 26116.30 686.56 o -4 0 4 128.41 135.01 3.12 o 0 0 4 12027.13 12446.77 250.67 o 2 0 4 23545.89 22876.62 434.93 o 4 0 4 18273.96 15436.96 393.89 o 6 0 4 835.42 823.73 16.21 o 8 0 4 8312.02 7596.81 179.04 o 10 0 4 958.56 942.26 26.16 o 12 0 4 1025.84 1063.42 39.60 o 14 0 4 1248.36 1373.72 80.07 o -17 1 4 952.08 1270.86 60.61 o -15 1 4 606.48 703.11 27.91 o -13 1 4 1735.70 1916.26 52.62 o -11 1 4 6006.38 6057.89 117.30 o -9 1 4 206.23 384.09 8.15 o -7 1 4 15947.49 16252.60 232.68 o -5 1 4 4029.99 4234.17 54.81 o -3 1 4 12602.05 13028.06 185.71 o -1 1 4 18123.72 18073.24 325.69 o 1 1 4 126.82 125.21 2.29 o 3 1 4 15708.25 14833.02 199.74 o 5 1 4 4215.79 4051.02 49.70 o 7 1 4 3914.18 3770.13 58.94 o 9 1 4 5227.63 5034.00 84.37 o 11 1 4 102.57 106.08 4.33 o 13 1 4 1799.74 1856.58 56.00 o -16 2 4 259.22 262.44 9.41 o -14 2 4 20.21 17.47 2.36 o -12 2 4 948.43 949.37 34.76 o -10 2 4 263.03 257.07 7.46 o -8 2 4 945.08 956.89 14.97 o -6 2 4 2374.67 2533.11 39.36 o -4 2 4 15.32 20.60 1.78 o -2 2 4 4066.83 3833.52 57.79 o 0 2 4 1231.38 1255.97 17.80 o 2 2 4 1893.81 1892.95 28.30 o 4 2 4 2597.61 2533.30 36.81 o 6 2 4 124.06 143.06 3.44 o 8 2 4 1213.28 1172.64 21.26 o 10 2 4 99.25 99.91 3.35 o 12 2 4 168.31 167.06 4.90 o 14 2 4 138.98 153.06 8.69 o -15 3 4 6.51 9.68 1.68 o -13 3 4 34.32 35.47 2.47 o -11 3 4 34.90 31.62 2.55 o -9 3 4 17.20 17.74 1.68 o -7 3 4 46.04 65.47 3.31 o -5 3 4 5.39 6.53 0.94 o -3 3 4 8.96 13.13 1.22 o -1 3 4 63.94 62.37 2.67 o 1 3 4 44.03 45.76 2.18 o 3 3 4 152.23 174.63 5.24 o 5 3 4 100.57 98.55 2.93 o 7 3 4 78.17 80.42 3.74 o 9 3 4 67.09 65.78 2.96 o 11 3 4 12.58 11.14 1.20 o 13 3 4 17.81 19.43 2.59 o -14 4 4 0.37 1.52 1.27 o -12 4 4 579.32 584.77 17.97 o -10 4 4 382.66 359.00 7.42 o -8 4 4 572.16 563.77 9.31 o -6 4 4 2231.47 2197.37 29.33 o -4 4 4 11.13 15.59 1.43 o -2 4 4 3445.84 3321.12 41.34 o 0 4 4 581.46 573.99 8.86 o 2 4 4 1612.74 1659.12 24.49 o 4 4 4 1219.37 1235.56 17.36 o 6 4 4 84.28 89.07 2.71 o 8 4 4 607.10 632.55 11.60 o 10 4 4 94.28 96.82 3.42 o -11 5 4 852.36 632.52 17.74 o -9 5 4 29.85 55.72 2.57 o -7 5 4 1909.72 1702.07 45.26 o -5 5 4 407.61 379.34 7.24 o -3 5 4 1159.87 1254.15 21.08 o -1 5 4 1851.17 1882.61 28.55 o 1 5 4 9.67 14.51 2.34 o 3 5 4 1791.34 1911.59 30.65 o 5 5 4 561.08 545.91 14.85 o 7 5 4 526.54 534.88 16.68 o -6 6 4 670.82 723.83 51.36 o -4 6 4 1.16 1.87 1.36 o -2 6 4 1113.83 1219.25 27.88 o 0 6 4 324.55 325.90 9.23 o 2 6 4 558.93 553.87 17.31 o -17 1 5 350.67 392.38 18.63 o -15 1 5 142.00 172.55 9.45 o -13 1 5 2256.02 2390.44 63.99 o -11 1 5 4.71 12.20 1.54 o -9 1 5 4978.26 5028.84 69.68 o -7 1 5 1111.77 1164.62 18.46 o -5 1 5 3568.18 3768.30 45.76 o -3 1 5 2699.36 2682.01 32.70 o -1 1 5 42.47 56.59 1.55 o 1 1 5 2687.83 2587.86 31.48 o 3 1 5 3500.76 3565.03 45.46 o 5 1 5 566.89 547.62 8.83 o 7 1 5 3694.03 3385.69 57.25 o 9 1 5 18.52 69.04 4.30 o 11 1 5 1238.62 1259.04 24.49 o 13 1 5 139.18 143.78 7.16 o -16 2 5 16.12 12.98 2.00 o -14 2 5 1463.37 1222.82 64.26 o -12 2 5 1224.89 1183.59 36.61 o -10 2 5 559.30 573.43 9.81 o -8 2 5 9107.61 9306.05 117.22 o -6 2 5 1827.27 1975.13 26.88 o -4 2 5 17724.90 18020.53 297.04 o -2 2 5 14329.11 13563.24 182.27 o 0 2 5 9668.01 9734.28 135.39 o 2 2 5 16044.89 14969.71 285.48 o 4 2 5 298.49 300.10 7.54 o 6 2 5 5850.58 5589.78 73.32 o 8 2 5 875.18 865.69 16.23 o 10 2 5 428.27 441.77 9.68 o 12 2 5 1011.18 1123.84 29.82 o -15 3 5 269.56 233.51 11.63 o -13 3 5 3603.30 3411.88 101.02 o -11 3 5 10.74 15.14 1.65 o -9 3 5 7698.56 7743.92 108.79 o -7 3 5 2297.45 2307.09 28.00 o -5 3 5 4164.95 4180.59 48.41 o -3 3 5 7286.82 6972.71 77.86 o -1 3 5 107.44 95.08 2.36 o 1 3 5 5778.31 5630.98 79.78 o 3 3 5 5290.82 5437.29 85.48 o 5 3 5 1023.41 1033.40 15.58 o 7 3 5 5886.27 5673.87 96.40 o 9 3 5 25.62 109.10 3.96 o 11 3 5 1984.04 2137.71 55.55 o -14 4 5 431.82 301.28 14.90 o -12 4 5 335.26 306.20 10.38 o -10 4 5 231.33 211.73 5.03 o -8 4 5 2171.29 2074.07 29.88 o -6 4 5 154.84 148.99 3.46 o -4 4 5 3523.71 3374.98 46.21 o -2 4 5 2136.57 2082.61 26.62 o 0 4 5 1563.95 1595.15 22.75 o 2 4 5 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