data_2240754 _cell_angle_alpha 90.000 _cell_angle_beta 92.074 _cell_angle_gamma 90.000 _cell_length_a 13.7387 _cell_length_b 5.2701 _cell_length_c 14.7588 _exptl_crystal_F_000 1232.56 _reflns_d_resolution_high 0.7110 _cod_data_source_file br2250modelIsup2.hkl _cod_data_source_block modelI _shelx_title ' Usovit-analoge Verbindung Ba(Ca,Fe)AlF7 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 507.09 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 7482.72 7137.48 198.45 o 4 0 0 547.87 495.99 33.95 o 6 0 0 70851.20 78407.85 2591.27 o 8 0 0 950.83 895.46 42.63 o 10 0 0 87657.77 94617.54 1593.85 o 12 0 0 399.94 553.26 45.87 o 14 0 0 170.31 186.33 43.69 o 16 0 0 65551.38 71492.74 570.01 o 18 0 0 3748.16 4167.00 204.23 o 1 1 0 6136.89 6359.65 42.42 o 3 1 0 241789.77 236436.58 1835.34 o 5 1 0 42940.59 42766.15 210.60 o 7 1 0 33670.22 31092.88 1113.10 o 9 1 0 1588.60 1447.41 64.63 o 11 1 0 12148.89 11091.59 967.84 o 13 1 0 66339.02 69336.66 4289.45 o 15 1 0 2928.30 3226.09 133.17 o 17 1 0 303.54 455.11 86.76 o 19 1 0 12826.36 14075.07 251.94 o 0 2 0 187705.22 189271.58 495.71 o 2 2 0 10196.30 10749.98 162.41 o 4 2 0 60160.96 62669.55 202.76 o 6 2 0 40050.64 38885.26 275.59 o 8 2 0 13947.20 13328.56 125.43 o 10 2 0 62945.66 57931.36 2439.49 o 12 2 0 44.85 53.30 34.74 o 14 2 0 823.22 931.58 96.16 o 16 2 0 42105.39 40762.35 4327.04 o 18 2 0 3347.42 3742.78 94.61 o 1 3 0 302.52 303.86 14.72 o 3 3 0 99871.66 106650.55 2812.25 o 5 3 0 7586.42 7688.72 85.29 o 7 3 0 12853.55 12477.22 118.32 o 9 3 0 228.27 284.24 44.93 o 11 3 0 512.92 545.46 29.35 o 13 3 0 52433.95 45631.73 3792.28 o 15 3 0 3428.83 2884.67 426.74 o 17 3 0 9.71 108.69 32.39 o 0 4 0 84023.76 82131.20 408.22 o 2 4 0 7848.41 8566.73 130.74 o 4 4 0 510.07 512.81 26.11 o 6 4 0 14328.63 14658.93 355.21 o 8 4 0 181.23 192.61 20.55 o 10 4 0 16417.89 15278.23 282.49 o 12 4 0 1882.68 1809.78 47.52 o 14 4 0 934.19 834.56 89.14 o 16 4 0 13714.18 10257.15 1881.62 o 1 5 0 566.16 533.30 22.53 o 3 5 0 20696.92 21972.52 617.73 o 5 5 0 280.95 359.09 30.86 o 7 5 0 6959.49 7013.55 358.67 o 9 5 0 2208.70 2067.68 95.76 o 11 5 0 544.94 525.18 47.45 o 13 5 0 7223.25 6214.04 168.93 o 0 6 0 5014.39 5097.70 132.99 o 2 6 0 434.90 455.76 26.62 o 4 6 0 209.18 224.31 38.14 o 6 6 0 597.91 645.72 28.77 o 8 6 0 116.87 119.15 29.87 o 10 6 0 2631.88 2589.51 102.69 o 1 7 0 415.50 454.04 30.95 o 3 7 0 1305.01 1172.08 42.08 o 5 7 0 1856.29 1964.41 45.03 o -19 1 1 814.14 893.26 44.18 o -17 1 1 446.40 516.32 63.14 o -15 1 1 1957.10 2050.97 94.26 o -13 1 1 1773.41 1832.85 157.58 o -11 1 1 617.24 585.90 54.75 o -9 1 1 192.68 175.29 30.35 o -7 1 1 22938.81 22784.64 514.72 o -5 1 1 644.95 546.57 16.73 o -3 1 1 1411.37 1379.87 20.54 o -1 1 1 4461.57 4762.79 120.64 o 1 1 1 2783.43 3260.18 113.24 o 3 1 1 6036.68 5872.03 56.34 o 5 1 1 11082.59 11438.39 112.72 o 7 1 1 745.48 759.44 42.66 o 9 1 1 59.51 76.44 23.83 o 11 1 1 793.19 861.30 32.22 o 13 1 1 7484.13 7659.23 350.41 o 15 1 1 169.94 173.08 34.43 o 17 1 1 473.84 555.28 67.02 o 19 1 1 1344.51 1585.77 51.35 o -18 2 1 1675.53 1803.73 118.76 o -16 2 1 1276.81 1232.02 115.82 o -14 2 1 607.59 538.08 93.83 o -12 2 1 6159.81 5147.75 507.31 o -10 2 1 8788.96 8391.39 309.21 o -8 2 1 3938.09 3677.87 83.86 o -6 2 1 846.07 846.06 20.11 o -4 2 1 36339.79 36542.50 558.29 o -2 2 1 7880.54 7877.04 66.17 o 0 2 1 3713.81 3753.67 76.35 o 2 2 1 8515.36 10231.47 274.67 o 4 2 1 12105.00 12355.28 89.34 o 6 2 1 9257.22 8877.13 106.00 o 8 2 1 1051.25 967.06 25.88 o 10 2 1 1805.06 1642.24 55.70 o 12 2 1 3002.72 2715.74 336.44 o 14 2 1 6606.07 5410.93 784.48 o 16 2 1 2607.92 2680.97 294.51 o 18 2 1 1065.21 1068.55 47.59 o -17 3 1 5619.13 4849.04 758.30 o -15 3 1 2619.47 2319.24 318.93 o -13 3 1 4571.88 4087.19 327.70 o -11 3 1 572.04 551.99 39.99 o -9 3 1 744.79 722.79 25.10 o -7 3 1 49565.91 47457.15 644.89 o -5 3 1 6646.44 6723.60 81.39 o -3 3 1 23546.11 24473.77 687.57 o -1 3 1 10193.12 11010.15 253.10 o 1 3 1 6579.61 6792.94 238.85 o 3 3 1 32240.42 34640.60 967.53 o 5 3 1 1509.73 1554.01 30.63 o 7 3 1 132.34 168.06 16.78 o 9 3 1 47218.15 43204.73 689.94 o 11 3 1 5367.00 5010.36 163.50 o 13 3 1 5905.87 5215.49 574.75 o 15 3 1 1165.94 966.49 157.56 o 17 3 1 593.98 612.11 50.44 o -16 4 1 978.28 865.43 83.99 o -14 4 1 1720.21 1569.19 135.36 o -12 4 1 8440.73 7414.93 142.63 o -10 4 1 14669.46 13846.40 445.36 o -8 4 1 1169.22 1163.35 29.01 o -6 4 1 1756.80 1668.65 40.66 o -4 4 1 20706.17 21826.83 554.62 o -2 4 1 45350.69 48775.35 1211.70 o 0 4 1 23800.79 24848.67 312.31 o 2 4 1 13.83 62.55 16.07 o 4 4 1 7527.78 7853.90 231.33 o 6 4 1 26688.35 27084.07 744.78 o 8 4 1 9223.26 8809.29 159.29 o 10 4 1 887.21 886.75 37.99 o 12 4 1 9518.75 8511.25 366.66 o 14 4 1 9755.03 8280.97 762.12 o 16 4 1 7776.78 5893.75 1127.26 o -13 5 1 9266.55 8516.56 288.31 o -11 5 1 226.39 178.57 34.89 o -9 5 1 5650.60 5603.15 138.97 o -7 5 1 33747.60 34304.44 1377.28 o -5 5 1 9673.36 10332.96 386.60 o -3 5 1 14092.39 14913.02 247.12 o -1 5 1 9173.39 9304.99 169.35 o 1 5 1 17320.35 17358.96 227.59 o 3 5 1 22668.50 23890.19 549.38 o 5 5 1 806.99 891.17 34.03 o 7 5 1 51.96 24.30 23.10 o 9 5 1 23882.63 23962.30 812.48 o 11 5 1 8188.18 8010.23 417.61 o 13 5 1 9645.48 9090.97 533.25 o -10 6 1 18453.87 18484.54 670.43 o -8 6 1 2748.49 2864.81 98.00 o -6 6 1 330.04 487.56 27.87 o -4 6 1 24096.90 25084.31 423.11 o -2 6 1 13749.22 14260.35 154.79 o 0 6 1 11175.12 11331.69 212.63 o 2 6 1 29.73 73.20 25.68 o 4 6 1 3465.71 3488.74 50.99 o 6 6 1 19819.89 20697.29 558.75 o 8 6 1 5658.11 5964.57 114.05 o 10 6 1 1485.36 1526.13 43.07 o -5 7 1 11050.76 11090.32 156.91 o -3 7 1 1436.88 1501.08 39.91 o -1 7 1 4261.03 4428.11 65.81 o 1 7 1 7837.27 8056.85 112.44 o 3 7 1 11954.34 12169.77 266.34 o 5 7 1 1251.25 1267.54 39.64 o -18 0 2 22.44 -4.58 83.31 o -16 0 2 11141.01 12206.52 248.66 o -14 0 2 19185.42 20558.28 569.98 o -12 0 2 35946.92 37740.14 942.59 o -10 0 2 35168.77 38712.09 537.33 o -8 0 2 2110.89 2221.80 59.45 o -6 0 2 103310.83 99256.59 1854.75 o -4 0 2 77939.92 73030.70 2098.62 o -2 0 2 11235.23 10915.95 100.39 o 0 0 2 3300.83 3133.14 38.86 o 2 0 2 10900.70 10607.36 164.68 o 4 0 2 108608.80 109318.80 1812.34 o 6 0 2 244467.67 242134.75 5152.95 o 8 0 2 467.26 538.75 38.87 o 10 0 2 65082.33 79052.23 1042.11 o 12 0 2 29557.47 33848.45 371.86 o 14 0 2 17330.32 19495.81 296.53 o 16 0 2 4196.98 4759.13 98.92 o 18 0 2 2572.06 2717.46 79.28 o -19 1 2 14972.79 15698.22 211.03 o -17 1 2 11811.81 11960.65 403.93 o -15 1 2 7509.11 7889.04 471.72 o -13 1 2 8.61 45.02 31.93 o -11 1 2 18790.50 17545.05 1746.19 o -9 1 2 79972.25 75318.91 3786.44 o -7 1 2 62918.67 58951.58 820.03 o -5 1 2 24981.39 25836.50 140.33 o -3 1 2 68818.06 67652.97 378.32 o -1 1 2 39257.96 38996.32 1066.25 o 1 1 2 58324.40 65122.14 1004.92 o 3 1 2 29174.78 28873.00 237.89 o 5 1 2 9414.10 9183.51 274.36 o 7 1 2 144806.50 137039.25 8666.81 o 9 1 2 64173.75 59893.11 4926.31 o 11 1 2 20377.94 19909.83 919.81 o 13 1 2 2319.15 2674.70 50.31 o 15 1 2 4470.65 4971.75 202.23 o 17 1 2 17233.36 18325.99 387.83 o -18 2 2 1229.30 1213.23 85.06 o -16 2 2 7321.21 7014.93 673.11 o -14 2 2 14853.48 13343.79 1774.86 o -12 2 2 26963.81 23719.18 1912.12 o -10 2 2 22214.49 20579.76 351.86 o -8 2 2 41.61 544.93 179.78 o -6 2 2 78484.65 77148.80 267.21 o -4 2 2 57172.33 57064.59 357.23 o -2 2 2 37702.94 38577.57 586.14 o 0 2 2 5542.26 6222.96 179.00 o 2 2 2 70857.29 77471.78 2104.72 o 4 2 2 77468.04 76579.22 682.19 o 6 2 2 30038.12 28160.61 528.44 o 8 2 2 1473.55 1348.97 26.87 o 10 2 2 20537.66 18620.72 1173.30 o 12 2 2 18081.43 15221.18 1977.53 o 14 2 2 14185.91 11823.13 1576.24 o 16 2 2 2826.13 2870.22 310.76 o 18 2 2 303.33 330.96 41.68 o -17 3 2 5496.24 4718.44 723.79 o -15 3 2 3106.89 2770.76 472.29 o -13 3 2 3.43 21.47 53.04 o -11 3 2 557.09 598.53 36.01 o -9 3 2 58488.84 54759.20 1328.83 o -7 3 2 51065.43 48170.51 240.58 o -5 3 2 726.10 757.52 44.97 o -3 3 2 44448.83 45393.48 359.13 o -1 3 2 11034.37 11918.50 290.03 o 1 3 2 32650.42 33605.55 754.32 o 3 3 2 3160.18 3211.09 99.08 o 5 3 2 1742.97 1740.94 41.13 o 7 3 2 48202.83 46218.21 556.76 o 9 3 2 29104.00 26769.25 884.50 o 11 3 2 8133.26 7285.51 546.18 o 13 3 2 2875.26 2463.73 308.46 o 15 3 2 763.40 663.21 95.48 o 17 3 2 7475.96 6321.08 1023.15 o -16 4 2 4933.93 4092.36 566.00 o -14 4 2 1132.27 1009.49 104.12 o -12 4 2 11345.32 10226.12 371.82 o -10 4 2 4509.54 4200.81 97.91 o -8 4 2 66.15 108.62 31.19 o -6 4 2 42089.54 40918.36 248.57 o -4 4 2 7864.15 8179.01 242.48 o -2 4 2 2642.98 2806.38 69.19 o 0 4 2 891.91 1044.68 33.66 o 2 4 2 65.01 98.45 17.70 o 4 4 2 43223.81 44598.53 1394.65 o 6 4 2 15739.10 16089.46 566.89 o 8 4 2 1918.58 1899.33 57.32 o 10 4 2 18039.58 16170.86 387.14 o 12 4 2 4369.00 4019.65 237.47 o 14 4 2 4666.10 3835.43 452.95 o 16 4 2 170.49 126.83 42.48 o -13 5 2 1148.72 1040.97 42.25 o -11 5 2 93.44 56.34 26.77 o -9 5 2 10204.07 9428.95 227.31 o -7 5 2 989.15 1036.08 37.32 o -5 5 2 1260.37 1353.65 45.28 o -3 5 2 5357.82 5636.87 83.36 o -1 5 2 749.99 882.17 44.93 o 1 5 2 9956.63 10284.50 211.51 o 3 5 2 1095.45 1163.64 27.78 o 5 5 2 1255.87 1377.45 36.60 o 7 5 2 18697.37 18452.03 390.56 o 9 5 2 4058.99 4012.71 129.56 o 11 5 2 1204.26 1164.88 36.42 o 13 5 2 695.41 636.32 78.14 o -10 6 2 324.41 409.09 48.62 o -8 6 2 1163.13 1143.36 47.38 o -6 6 2 5921.60 5983.83 258.96 o -4 6 2 827.63 977.32 49.30 o -2 6 2 1523.76 1642.73 42.84 o 0 6 2 3902.69 4058.81 60.16 o 2 6 2 2887.16 2959.45 45.89 o 4 6 2 6681.22 6622.48 99.74 o 6 6 2 363.38 398.75 27.31 o 8 6 2 1393.97 1429.61 37.72 o 10 6 2 4416.68 4215.92 128.47 o -5 7 2 84.75 79.94 33.12 o -3 7 2 4768.62 4649.93 71.86 o -1 7 2 972.84 1055.83 36.59 o 1 7 2 272.68 289.59 28.47 o 3 7 2 285.93 357.35 29.70 o 5 7 2 3221.91 3238.17 53.17 o -17 1 3 12.59 31.38 53.07 o -15 1 3 218.26 227.41 32.79 o -13 1 3 1264.33 1248.57 94.00 o -11 1 3 779.86 741.42 71.65 o -9 1 3 17117.38 16199.10 516.42 o -7 1 3 300.55 335.23 25.93 o -5 1 3 15212.53 15224.17 634.04 o -3 1 3 1674.19 1611.58 34.53 o -1 1 3 8125.66 8019.98 211.68 o 1 1 3 16.35 52.27 15.15 o 3 1 3 293.43 335.15 16.50 o 5 1 3 4209.67 3715.81 142.84 o 7 1 3 13639.04 12835.42 425.16 o 9 1 3 948.14 838.58 47.30 o 11 1 3 7073.16 6991.02 308.85 o 13 1 3 54.27 42.39 66.74 o 15 1 3 9.43 53.96 49.13 o 17 1 3 194.09 250.58 34.77 o -18 2 3 2358.85 2234.32 133.02 o -16 2 3 1287.76 1308.91 97.20 o -14 2 3 7339.75 6411.01 836.73 o -12 2 3 873.27 871.32 51.80 o -10 2 3 20.00 42.88 32.58 o -8 2 3 8372.94 8109.26 104.98 o -6 2 3 1715.66 1713.94 26.66 o -4 2 3 17493.33 17653.99 373.63 o -2 2 3 3091.03 3230.81 45.46 o 0 2 3 14770.53 15870.68 347.54 o 2 2 3 71251.23 80066.45 1565.49 o 4 2 3 1942.69 1882.61 64.83 o 6 2 3 14.97 38.58 20.08 o 8 2 3 2363.82 2315.21 33.72 o 10 2 3 3112.28 2711.24 247.21 o 12 2 3 5977.98 4651.40 877.86 o 14 2 3 346.48 364.68 68.83 o 16 2 3 120.11 111.86 33.10 o 18 2 3 3681.80 4361.32 249.82 o -17 3 3 7162.25 6240.47 866.38 o -15 3 3 164.72 160.13 74.51 o -13 3 3 6268.16 5616.48 338.35 o -11 3 3 15126.58 13692.51 402.03 o -9 3 3 3321.91 3068.16 47.63 o -7 3 3 5.50 12.12 36.97 o -5 3 3 5867.49 5933.41 80.63 o -3 3 3 6599.77 6673.04 77.77 o -1 3 3 54841.87 57558.46 1212.06 o 1 3 3 148.82 206.07 14.03 o 3 3 3 7169.24 7839.29 225.44 o 5 3 3 19028.31 19283.12 611.03 o 7 3 3 9710.38 9117.62 177.58 o 9 3 3 9115.58 8327.95 255.45 o 11 3 3 281.99 344.32 34.55 o 13 3 3 2204.28 1881.73 256.08 o 15 3 3 15263.35 10702.40 2349.41 o 17 3 3 655.21 600.83 82.63 o -16 4 3 3466.17 2787.25 336.81 o -14 4 3 18217.11 15958.73 653.18 o -12 4 3 1476.39 1506.46 82.45 o -10 4 3 435.18 540.97 26.80 o -8 4 3 18621.16 18153.03 311.47 o -6 4 3 13580.07 13214.97 132.16 o -4 4 3 7630.36 7989.56 154.61 o -2 4 3 21593.36 23340.85 615.46 o 0 4 3 2106.89 2274.83 47.48 o 2 4 3 31741.26 32231.58 185.49 o 4 4 3 26269.85 27588.95 766.96 o 6 4 3 3682.80 3866.61 149.09 o 8 4 3 12093.46 11755.00 442.92 o 10 4 3 8392.29 7937.03 321.09 o 12 4 3 13299.68 11269.44 989.34 o 14 4 3 54.65 54.28 40.55 o -13 5 3 2513.22 2336.34 108.47 o -11 5 3 15792.63 14791.43 177.07 o -9 5 3 8864.12 8394.25 176.91 o -7 5 3 2025.39 2184.55 94.51 o -5 5 3 16146.92 17106.65 462.13 o -3 5 3 17636.80 18837.66 621.37 o -1 5 3 22832.28 23975.28 267.42 o 1 5 3 418.32 444.58 22.11 o 3 5 3 375.40 421.82 21.90 o 5 5 3 30201.41 31146.67 738.25 o 7 5 3 19550.56 20040.99 474.96 o 9 5 3 5414.25 5362.57 176.68 o 11 5 3 2576.17 2414.03 159.96 o 13 5 3 2694.13 2525.67 271.53 o -10 6 3 350.05 395.78 34.58 o -8 6 3 10071.98 10636.13 320.88 o -6 6 3 8651.47 8961.56 253.08 o -4 6 3 12002.92 12925.77 363.75 o -2 6 3 933.39 1099.06 42.72 o 0 6 3 14695.66 14893.59 189.38 o 2 6 3 40163.89 40307.81 369.25 o 4 6 3 6104.69 6268.48 163.03 o 6 6 3 7.70 64.50 28.90 o 8 6 3 6379.18 6300.51 183.44 o 10 6 3 5559.94 5469.17 172.15 o -5 7 3 5059.33 5421.52 167.79 o -3 7 3 7866.01 8015.47 160.50 o -1 7 3 16897.25 17579.60 188.10 o 1 7 3 820.21 873.79 34.45 o 3 7 3 2373.52 2421.85 47.86 o 5 7 3 13627.81 13634.91 171.23 o -18 0 4 17913.78 17810.34 625.80 o -16 0 4 22182.54 22954.84 324.59 o -14 0 4 12445.23 13947.75 441.17 o -12 0 4 28657.71 29057.45 706.39 o -10 0 4 23869.64 25016.08 298.15 o -8 0 4 108750.33 102606.91 3267.06 o -6 0 4 348.78 675.46 121.53 o -4 0 4 2566.46 3247.57 121.62 o -2 0 4 162558.98 169944.39 3879.04 o 0 0 4 111354.00 106021.64 529.48 o 2 0 4 108719.71 120725.48 827.72 o 4 0 4 12494.09 11230.62 339.51 o 6 0 4 2933.13 2879.58 60.05 o 8 0 4 65186.95 67063.74 866.31 o 10 0 4 10073.80 11591.62 204.49 o 12 0 4 15521.64 19162.69 529.56 o 14 0 4 26579.94 32135.22 1042.28 o 16 0 4 22325.72 26711.92 457.57 o 18 0 4 20736.73 23917.84 741.53 o -17 1 4 4779.20 4941.00 229.34 o -15 1 4 29383.51 30119.32 745.98 o -13 1 4 20461.41 20419.33 1191.98 o -11 1 4 37772.65 35056.48 1996.18 o -9 1 4 30502.80 30812.53 1112.32 o -7 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