#------------------------------------------------------------------------------ #$Date: 2025-09-03 20:48:43 +0300 (Wed, 03 Sep 2025) $ #$Revision: 301991 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/3/00/05/3000548.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_3000548 _cell_angle_alpha 90.000 _cell_angle_beta 117.686 _cell_angle_gamma 90.000 _cell_length_a 15.7746 _cell_length_b 9.7554 _cell_length_c 16.5821 _exptl_crystal_F_000 1116.00 _reflns_d_resolution_high 0.7481 _cod_data_source_file BF4_3.fcf _cod_data_source_block BF4_3 _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 360.58 _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 1485.37 1475.89 17.82 o 3 0 0 289.42 411.48 8.45 o 4 0 0 1348.15 1330.14 16.39 o 5 0 0 1400.53 1442.37 17.86 o 6 0 0 18971.21 18766.50 625.95 o 7 0 0 36807.75 31723.10 1391.14 o 8 0 0 26705.03 27353.31 526.25 o 9 0 0 27740.65 28332.73 470.78 o 10 0 0 8098.60 8048.59 121.04 o 11 0 0 929.93 797.95 16.26 o 12 0 0 40.39 38.98 6.35 o 13 0 0 368.06 390.80 15.52 o 14 0 0 4879.45 4950.04 104.36 o 15 0 0 2293.30 2308.78 55.09 o 16 0 0 1641.32 1691.04 43.60 o 17 0 0 1708.54 1656.60 44.08 o 18 0 0 675.90 719.96 26.42 o 1 1 0 3.58 3.41 0.47 o 2 1 0 9778.17 9903.76 294.59 o 3 1 0 8579.86 8590.44 229.40 o 4 1 0 20.29 14.35 0.98 o 5 1 0 8537.08 8314.16 77.55 o 6 1 0 5785.85 5849.70 47.05 o 7 1 0 7.73 5.97 1.39 o 8 1 0 1951.81 2034.60 19.12 o 9 1 0 1039.52 964.37 11.58 o 10 1 0 1190.59 1092.00 14.36 o 11 1 0 3466.75 3383.92 41.93 o 12 1 0 3526.05 3588.85 47.12 o 13 1 0 695.83 616.52 13.58 o 14 1 0 529.49 513.56 12.77 o 15 1 0 554.97 538.68 14.39 o 16 1 0 14.46 7.79 6.62 o 17 1 0 47.91 45.32 6.07 o 18 1 0 223.11 220.48 11.26 o 0 2 0 268.89 276.04 4.44 o 1 2 0 5576.46 5892.19 74.69 o 2 2 0 2426.60 2507.74 25.13 o 3 2 0 50095.94 51178.17 981.81 o 4 2 0 8234.08 8614.65 87.28 o 5 2 0 8391.82 8783.54 85.40 o 6 2 0 4783.05 5082.58 43.82 o 7 2 0 765.62 781.05 8.97 o 8 2 0 506.85 465.27 6.06 o 9 2 0 543.64 517.96 6.97 o 10 2 0 97.69 93.77 3.94 o 11 2 0 5.09 4.41 2.48 o 12 2 0 68.89 70.15 4.82 o 13 2 0 35.31 38.72 4.32 o 14 2 0 50.12 48.90 5.03 o 15 2 0 18.36 8.96 4.05 o 16 2 0 3.85 -0.11 3.76 o 17 2 0 135.79 134.63 9.15 o 18 2 0 1.15 5.12 4.44 o 1 3 0 2777.87 2970.96 25.79 o 2 3 0 3071.99 2834.21 27.66 o 3 3 0 2114.22 1939.72 19.63 o 4 3 0 9892.09 10130.55 98.32 o 5 3 0 5705.37 5904.44 50.58 o 6 3 0 1587.58 1699.54 16.23 o 7 3 0 4022.98 3833.49 35.41 o 8 3 0 305.52 277.16 5.09 o 9 3 0 463.35 445.16 8.74 o 10 3 0 775.69 756.83 11.88 o 11 3 0 609.24 566.60 11.38 o 12 3 0 201.41 181.40 6.31 o 13 3 0 1417.88 1391.50 22.30 o 14 3 0 31.49 35.59 5.19 o 15 3 0 173.81 151.20 8.97 o 16 3 0 589.98 550.18 14.55 o 17 3 0 18.76 0.84 4.33 o 18 3 0 96.00 90.66 7.78 o 0 4 0 12506.28 12719.57 190.14 o 1 4 0 7117.54 6689.05 56.94 o 2 4 0 14032.61 14217.58 143.25 o 3 4 0 8467.26 9008.23 76.11 o 4 4 0 863.89 936.47 10.61 o 5 4 0 2734.62 2470.48 24.34 o 6 4 0 17487.35 17810.32 188.59 o 7 4 0 18810.51 19291.03 178.87 o 8 4 0 4237.40 4137.75 43.15 o 9 4 0 2064.21 1930.39 23.26 o 10 4 0 3152.62 3163.94 39.61 o 11 4 0 1053.94 1062.28 15.80 o 12 4 0 75.13 53.26 3.93 o 13 4 0 222.75 198.31 7.16 o 14 4 0 1687.98 1710.55 31.06 o 15 4 0 1627.35 1644.10 28.73 o 16 4 0 1212.26 1226.11 23.87 o 17 4 0 1028.89 1148.41 21.77 o 1 5 0 1749.05 1780.80 15.63 o 2 5 0 6906.25 7260.90 60.25 o 3 5 0 7035.79 7001.02 56.62 o 4 5 0 8586.29 8217.13 68.26 o 5 5 0 6551.40 6212.92 55.78 o 6 5 0 4807.49 4770.36 45.38 o 7 5 0 1683.78 1627.77 19.43 o 8 5 0 67.72 70.68 3.59 o 9 5 0 147.47 143.84 5.49 o 10 5 0 364.91 358.48 9.25 o 11 5 0 1712.72 1748.47 24.71 o 12 5 0 6402.85 6756.31 75.90 o 13 5 0 3958.68 4013.14 47.84 o 14 5 0 1196.60 1211.39 21.91 o 15 5 0 241.52 232.33 10.44 o 16 5 0 154.18 149.52 8.14 o 17 5 0 68.14 60.43 5.93 o 0 6 0 10417.24 10943.03 123.77 o 1 6 0 4013.37 4228.85 36.58 o 2 6 0 211.43 179.91 3.66 o 3 6 0 192.95 209.00 3.95 o 4 6 0 3.03 -1.02 1.12 o 5 6 0 1344.81 1336.71 15.95 o 6 6 0 249.09 253.82 6.30 o 7 6 0 2479.99 2469.64 32.08 o 8 6 0 449.81 477.00 9.29 o 9 6 0 2163.39 2360.87 31.69 o 10 6 0 1830.85 1860.13 26.13 o 11 6 0 46.50 22.41 3.49 o 12 6 0 520.23 465.91 10.63 o 13 6 0 22.36 21.70 4.22 o 14 6 0 448.87 480.66 11.58 o 15 6 0 112.98 127.67 7.08 o 16 6 0 110.04 115.90 7.35 o 1 7 0 271.06 304.21 5.32 o 2 7 0 25.83 14.58 1.93 o 3 7 0 82.28 79.21 3.64 o 4 7 0 638.69 617.24 9.63 o 5 7 0 0.38 0.70 1.83 o 6 7 0 362.39 341.64 7.34 o 7 7 0 183.97 207.29 6.80 o 8 7 0 116.30 131.13 9.21 o 9 7 0 779.24 756.32 13.67 o 10 7 0 0.99 5.21 2.79 o 11 7 0 43.42 45.63 4.18 o 12 7 0 0.29 -2.86 2.86 o 13 7 0 426.97 395.40 10.38 o 14 7 0 114.84 90.97 6.10 o 15 7 0 28.68 26.45 4.42 o 0 8 0 9.43 0.29 3.47 o 1 8 0 892.38 767.38 13.34 o 2 8 0 533.02 526.15 11.41 o 3 8 0 32.86 15.39 2.66 o 4 8 0 5.61 5.05 2.28 o 5 8 0 8.86 10.14 2.61 o 6 8 0 236.13 219.50 7.38 o 7 8 0 452.77 419.96 9.93 o 8 8 0 997.77 923.11 16.14 o 9 8 0 940.29 895.20 14.98 o 10 8 0 532.35 522.70 13.72 o 11 8 0 670.41 712.92 14.21 o 12 8 0 38.86 25.06 4.03 o 13 8 0 460.48 438.21 11.19 o 14 8 0 86.74 88.25 6.23 o 1 9 0 1740.67 1753.04 26.84 o 2 9 0 1327.53 1340.48 20.70 o 3 9 0 3461.37 3610.61 46.42 o 4 9 0 4118.96 4408.15 55.02 o 5 9 0 2577.76 2779.63 40.79 o 6 9 0 4616.38 4852.42 55.23 o 7 9 0 954.95 889.29 16.07 o 8 9 0 0.78 -0.38 3.20 o 9 9 0 73.64 81.58 5.34 o 10 9 0 321.55 351.48 9.64 o 11 9 0 595.52 592.06 12.30 o 12 9 0 1699.61 1810.66 26.24 o 13 9 0 1951.80 2002.41 29.05 o 0 10 0 3396.91 3622.89 70.23 o 1 10 0 2917.49 3034.00 42.85 o 2 10 0 995.15 1017.88 18.98 o 3 10 0 8.75 6.04 3.20 o 4 10 0 5.25 4.99 3.18 o 5 10 0 737.55 733.70 14.62 o 6 10 0 1430.70 1474.39 24.16 o 7 10 0 2688.47 2859.36 39.44 o 8 10 0 1122.29 1184.72 19.50 o 9 10 0 412.74 445.71 11.54 o 10 10 0 218.06 233.80 9.64 o 11 10 0 23.84 21.06 3.83 o 1 11 0 6.24 -2.72 3.15 o 2 11 0 1.37 2.27 4.11 o 3 11 0 542.22 569.64 18.75 o 4 11 0 150.73 134.64 7.35 o 5 11 0 25.39 20.86 4.25 o 6 11 0 3.23 3.51 3.63 o 7 11 0 100.91 98.59 6.65 o 8 11 0 6.64 10.10 4.10 o 9 11 0 83.06 78.87 6.26 o 10 11 0 31.59 19.89 13.26 o 0 12 0 298.62 287.93 17.50 o 1 12 0 492.45 492.73 15.11 o 2 12 0 84.91 71.30 6.23 o 3 12 0 110.80 96.18 7.18 o 4 12 0 16.11 20.69 5.01 o 5 12 0 2.78 -1.70 3.56 o 6 12 0 63.37 65.57 5.80 o 7 12 0 116.54 93.96 6.75 o -19 1 1 586.98 627.88 70.95 o -18 1 1 401.60 421.25 23.43 o -17 1 1 522.17 533.82 15.06 o -16 1 1 1072.52 1076.53 21.28 o -15 1 1 525.27 491.47 12.65 o -14 1 1 317.32 295.01 9.38 o -13 1 1 117.50 127.09 6.74 o -12 1 1 505.17 485.84 10.19 o -11 1 1 484.64 433.52 10.79 o -10 1 1 441.61 374.93 5.78 o -9 1 1 1595.13 1395.13 15.04 o -8 1 1 3429.24 3465.96 29.94 o -7 1 1 5776.41 5734.06 45.12 o -6 1 1 15499.74 15516.32 298.86 o -5 1 1 308.15 330.26 4.35 o -4 1 1 27.49 9.47 0.83 o -3 1 1 778.14 729.57 7.41 o -2 1 1 7753.75 8056.51 196.81 o -1 1 1 8320.00 8656.33 227.74 o 0 1 1 2966.57 2938.99 29.77 o 1 1 1 5017.29 5118.04 85.20 o 2 1 1 4442.85 4404.36 44.81 o 3 1 1 8443.16 8585.89 128.34 o 4 1 1 2928.13 3142.01 25.63 o 5 1 1 317.22 294.65 3.90 o 6 1 1 1001.53 880.25 8.87 o 7 1 1 14615.21 14923.74 129.02 o 8 1 1 13944.64 14223.57 115.86 o 9 1 1 4387.27 4294.86 42.61 o 10 1 1 42.06 57.33 3.38 o 11 1 1 94.50 93.83 4.84 o 12 1 1 0.80 -1.57 2.51 o 13 1 1 181.44 167.74 8.70 o 14 1 1 368.24 357.52 11.23 o 15 1 1 1487.03 1489.91 31.43 o 16 1 1 558.76 555.54 17.08 o 17 1 1 417.87 396.06 13.94 o 18 1 1 494.27 497.83 15.57 o -18 2 1 7.11 2.60 4.26 o -17 2 1 0.84 -3.45 3.45 o -16 2 1 249.37 236.44 11.47 o -15 2 1 1676.19 1720.40 28.81 o -14 2 1 3912.02 4009.21 57.15 o -13 2 1 2556.40 2613.56 38.96 o -12 2 1 5198.83 5374.14 78.33 o -11 2 1 1244.75 1171.11 15.50 o -10 2 1 48.07 39.60 2.59 o -9 2 1 0.22 0.58 1.15 o -8 2 1 3067.81 2988.89 27.11 o -7 2 1 10695.49 10987.93 98.96 o -6 2 1 4059.32 3738.38 33.75 o -5 2 1 21531.38 20818.12 512.41 o -4 2 1 60172.45 61615.49 1411.49 o -3 2 1 28098.36 28085.16 590.54 o -2 2 1 718.04 751.49 8.90 o -1 2 1 467.54 456.73 4.37 o 0 2 1 1822.59 1607.63 13.03 o 1 2 1 166.84 192.09 3.08 o 2 2 1 130016.01 130089.29 2271.03 o 3 2 1 77831.16 79846.34 1562.52 o 4 2 1 21926.89 22683.48 526.56 o 5 2 1 14013.44 13812.42 174.64 o 6 2 1 3399.41 3283.88 29.21 o 7 2 1 162.08 134.20 3.25 o 8 2 1 237.00 190.17 3.87 o 9 2 1 7258.03 7253.73 72.24 o 10 2 1 11048.24 11264.29 136.62 o 11 2 1 9569.66 9867.12 112.99 o 12 2 1 5159.33 5259.37 66.93 o 13 2 1 2615.17 2642.43 37.21 o 14 2 1 332.98 333.86 10.68 o 15 2 1 84.02 69.38 6.66 o 16 2 1 564.67 551.13 16.13 o 17 2 1 1330.90 1316.46 27.18 o -18 3 1 703.50 717.39 17.89 o -17 3 1 1360.55 1382.62 25.92 o -16 3 1 1494.31 1543.94 27.39 o -15 3 1 280.21 293.79 10.99 o -14 3 1 4.16 0.00 3.19 o -13 3 1 72.54 65.32 5.05 o -12 3 1 627.52 607.37 12.71 o -11 3 1 620.28 587.47 10.22 o -10 3 1 6576.84 6875.54 72.32 o -9 3 1 9777.40 9743.83 86.01 o -8 3 1 1230.49 955.07 10.54 o -7 3 1 91.08 64.79 2.51 o -6 3 1 587.93 490.93 6.31 o -5 3 1 905.78 890.07 10.31 o -4 3 1 1064.59 934.90 10.52 o -3 3 1 229.44 137.35 3.32 o -2 3 1 10199.45 9936.76 117.85 o -1 3 1 4075.98 4173.44 33.67 o 0 3 1 551.76 496.35 5.46 o 1 3 1 3420.34 3259.01 29.17 o 2 3 1 2280.64 2369.71 22.55 o 3 3 1 772.94 846.83 10.07 o 4 3 1 10015.15 10543.69 106.83 o 5 3 1 18180.41 19058.81 259.42 o 6 3 1 119.06 79.23 2.94 o 7 3 1 355.29 228.50 4.61 o 8 3 1 4219.42 4088.19 42.66 o 9 3 1 1670.60 1627.93 20.00 o 10 3 1 688.96 643.34 11.49 o 11 3 1 252.43 241.60 6.84 o 12 3 1 355.83 352.47 8.47 o 13 3 1 1223.30 1209.04 20.08 o 14 3 1 2774.69 2951.66 45.50 o 15 3 1 2102.16 2166.72 35.49 o 16 3 1 711.72 745.10 18.47 o 17 3 1 435.53 422.08 13.31 o -18 4 1 29.75 25.27 4.94 o -17 4 1 36.51 32.18 5.78 o -16 4 1 280.45 272.47 10.82 o -15 4 1 284.17 282.62 12.85 o -14 4 1 14.88 16.01 3.92 o -13 4 1 73.82 67.16 5.01 o -12 4 1 430.23 432.35 9.42 o -11 4 1 434.71 415.63 9.05 o -10 4 1 543.42 512.84 9.25 o -9 4 1 842.66 864.08 13.22 o -8 4 1 93.37 87.52 3.76 o -7 4 1 11033.16 11470.77 103.69 o -6 4 1 47.64 52.51 2.46 o -5 4 1 334.54 346.30 5.17 o -4 4 1 4749.34 5080.89 44.01 o -3 4 1 7422.51 7795.02 64.12 o -2 4 1 1292.32 1338.52 12.21 o -1 4 1 565.42 631.82 6.41 o 0 4 1 350.62 304.14 3.88 o 1 4 1 8.51 2.61 0.80 o 2 4 1 1805.01 1822.56 16.98 o 3 4 1 1140.35 1024.32 10.53 o 4 4 1 856.09 798.24 9.13 o 5 4 1 9673.37 10149.38 103.66 o 6 4 1 9786.36 10340.99 87.69 o 7 4 1 265.46 257.10 5.13 o 8 4 1 5.41 9.28 1.91 o 9 4 1 517.55 517.75 9.78 o 10 4 1 217.03 222.21 5.88 o 11 4 1 158.27 166.90 6.20 o 12 4 1 654.67 632.34 11.63 o 13 4 1 777.79 776.95 14.15 o 14 4 1 8.96 14.37 4.09 o 15 4 1 111.10 123.51 7.52 o 16 4 1 0.25 -2.32 3.94 o 17 4 1 15.19 6.63 4.18 o -17 5 1 82.45 78.78 6.49 o -16 5 1 184.84 190.18 8.73 o -15 5 1 19.58 15.03 4.16 o -14 5 1 90.29 84.87 6.20 o -13 5 1 174.51 186.37 8.05 o -12 5 1 1.87 -2.59 2.59 o -11 5 1 1041.87 1010.68 16.68 o -10 5 1 565.30 587.44 10.50 o -9 5 1 683.07 672.99 10.68 o -8 5 1 3997.18 4070.13 46.61 o -7 5 1 160.39 134.19 4.53 o -6 5 1 19.25 33.96 2.13 o -5 5 1 104.61 121.77 3.46 o -4 5 1 804.05 674.16 8.01 o -3 5 1 3249.40 3465.83 29.28 o -2 5 1 2783.42 2765.06 23.76 o -1 5 1 2152.71 2074.92 17.35 o 0 5 1 3142.34 3196.49 27.00 o 1 5 1 6126.64 6430.34 52.14 o 2 5 1 2598.74 2823.41 24.23 o 3 5 1 3.29 1.05 1.09 o 4 5 1 69.68 78.30 2.65 o 5 5 1 718.26 612.63 8.55 o 6 5 1 3592.27 3581.49 37.90 o 7 5 1 417.74 414.59 7.63 o 8 5 1 5.23 8.72 2.13 o 9 5 1 3113.54 3206.69 40.17 o 10 5 1 1332.32 1363.57 20.40 o 11 5 1 263.18 257.81 7.01 o 12 5 1 94.15 90.23 5.31 o 13 5 1 234.80 235.08 8.18 o 14 5 1 28.93 21.25 3.48 o 15 5 1 234.44 228.81 8.72 o 16 5 1 80.63 78.19 6.45 o -16 6 1 286.81 252.23 10.04 o -15 6 1 1201.43 1303.20 21.55 o -14 6 1 1013.27 1063.76 19.53 o -13 6 1 332.44 329.38 10.31 o -12 6 1 672.73 665.03 13.27 o -11 6 1 2373.36 2333.39 31.57 o -10 6 1 5023.61 5097.78 61.77 o -9 6 1 62.80 74.85 4.29 o -8 6 1 4084.63 4221.81 48.77 o -7 6 1 1768.50 1708.43 23.48 o -6 6 1 3146.02 3069.84 31.77 o -5 6 1 5357.39 5331.24 48.80 o -4 6 1 3500.03 3379.10 30.88 o -3 6 1 3078.01 3132.41 26.45 o -2 6 1 344.32 285.84 4.55 o -1 6 1 1040.76 993.67 10.14 o 0 6 1 3277.88 3323.99 29.29 o 1 6 1 2230.17 2002.96 17.75 o 2 6 1 950.56 839.09 8.97 o 3 6 1 2947.64 2734.36 24.05 o 4 6 1 4311.47 4438.43 41.15 o 5 6 1 2051.55 1997.90 25.01 o 6 6 1 270.74 282.97 7.44 o 7 6 1 1.40 1.98 2.07 o 8 6 1 1424.40 1383.36 20.07 o 9 6 1 2713.46 2719.67 35.38 o 10 6 1 924.27 907.19 15.35 o 11 6 1 1891.37 1830.90 26.16 o 12 6 1 1081.46 1074.00 17.54 o 13 6 1 344.58 361.41 9.32 o 14 6 1 259.75 262.29 9.45 o 15 6 1 20.15 15.15 4.00 o 16 6 1 166.89 146.21 9.27 o -16 7 1 934.34 954.23 22.43 o -15 7 1 225.93 220.99 8.94 o -14 7 1 202.05 190.68 8.82 o -13 7 1 75.06 71.16 7.10 o -12 7 1 929.95 935.78 17.45 o -11 7 1 3848.80 3852.53 51.82 o -10 7 1 5584.50 5787.69 69.80 o -9 7 1 3701.18 3875.33 51.33 o -8 7 1 1928.41 1977.00 27.35 o -7 7 1 209.59 219.78 6.23 o -6 7 1 18.90 12.33 2.24 o -5 7 1 22.13 21.01 2.41 o -4 7 1 2629.82 2604.22 27.97 o -3 7 1 6629.59 6771.74 68.54 o -2 7 1 10293.10 10414.61 92.10 o -1 7 1 6167.54 6012.09 53.07 o 0 7 1 4362.22 4068.98 35.95 o 1 7 1 2548.17 2497.69 25.89 o 2 7 1 130.95 140.78 4.43 o 3 7 1 344.53 332.84 6.17 o 4 7 1 955.55 911.98 12.69 o 5 7 1 2157.14 2122.81 25.65 o 6 7 1 3850.65 3956.08 49.06 o 7 7 1 1568.49 1663.74 25.71 o 8 7 1 4206.82 4329.38 53.24 o 9 7 1 3791.27 3811.55 47.81 o 10 7 1 118.94 117.60 5.83 o 11 7 1 66.18 55.98 4.89 o 12 7 1 16.77 26.60 3.77 o 13 7 1 2.37 2.05 3.15 o 14 7 1 861.16 906.47 17.61 o 15 7 1 1590.87 1652.87 28.41 o -15 8 1 18.74 22.97 4.42 o -14 8 1 1080.30 1129.56 19.92 o -13 8 1 1098.15 1147.41 19.72 o -12 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