data_2019918 _cell_angle_alpha 90.000 _cell_angle_beta 91.125 _cell_angle_gamma 90.000 _cell_length_a 5.7343 _cell_length_b 8.4722 _cell_length_c 13.0708 _exptl_crystal_F_000 828.00 _reflns_d_resolution_high 0.8004 _[local]_cod_data_source_file sk3577BaCuAs2O7sup3.hkl _[local]_cod_data_source_block BaCuAs2O7 _shelx_title ' BaCuAs2O7 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 442.37 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 195694.31 195278.61 1778.50 o 4 0 0 27416.96 26576.68 365.99 o 6 0 0 577.62 602.57 47.98 o 1 1 0 502.61 528.13 11.26 o 2 1 0 20581.94 19355.53 215.52 o 3 1 0 7344.41 7384.35 85.18 o 4 1 0 24227.38 23845.27 317.04 o 5 1 0 5833.98 5828.40 87.98 o 6 1 0 12838.68 13159.33 194.62 o 7 1 0 5452.88 5760.09 121.46 o 0 2 0 2635.76 2812.03 36.29 o 1 2 0 51396.58 52319.51 687.52 o 2 2 0 785.95 787.60 14.02 o 3 2 0 28237.42 26581.83 212.36 o 4 2 0 4301.22 4224.14 70.72 o 5 2 0 17092.15 16856.18 194.66 o 6 2 0 5035.68 5075.44 93.05 o 7 2 0 3933.99 4153.62 117.05 o 1 3 0 1630.27 1740.10 24.17 o 2 3 0 135.52 136.93 7.78 o 3 3 0 4001.91 3871.98 43.57 o 4 3 0 17.84 17.28 20.16 o 5 3 0 12812.56 12736.51 200.44 o 6 3 0 1693.38 1812.32 112.88 o 0 4 0 60258.95 64792.00 788.38 o 1 4 0 931.23 1055.75 15.56 o 2 4 0 18744.09 18514.15 135.25 o 3 4 0 16.50 66.33 24.90 o 4 4 0 952.64 923.13 45.01 o 5 4 0 1736.18 1639.47 46.23 o 6 4 0 211.22 197.22 38.31 o 1 5 0 2506.27 2706.09 29.20 o 2 5 0 9749.69 9913.10 97.57 o 3 5 0 6938.60 6867.99 73.33 o 4 5 0 21069.38 20914.61 261.12 o 5 5 0 1829.22 1779.23 64.34 o 6 5 0 13322.97 14060.99 330.58 o 0 6 0 59195.96 64156.56 636.93 o 1 6 0 9108.95 8938.12 124.03 o 2 6 0 34147.92 34311.49 533.03 o 3 6 0 34.98 31.69 17.67 o 4 6 0 3024.45 2822.98 89.93 o 5 6 0 784.01 780.30 43.70 o 1 7 0 3128.26 3060.92 58.88 o 2 7 0 2804.20 2788.86 41.88 o 3 7 0 9607.78 9432.08 112.27 o 4 7 0 3896.27 3756.52 84.10 o 5 7 0 12206.31 12556.69 198.95 o 0 8 0 13.31 77.99 11.13 o 1 8 0 32170.44 32605.58 644.09 o 2 8 0 298.54 265.15 18.38 o 3 8 0 19990.25 20037.11 266.42 o 4 8 0 1085.75 991.96 56.26 o 1 9 0 144.11 124.64 34.37 o 2 9 0 52.17 11.13 33.73 o 3 9 0 154.06 131.05 33.71 o 0 10 0 16793.81 17763.37 579.60 o 1 10 0 11016.78 11606.95 255.42 o 2 10 0 11459.00 11625.04 252.21 o -7 0 1 1348.64 1400.55 84.25 o -5 0 1 906.85 824.53 42.78 o -3 0 1 1132.05 1096.63 29.36 o -1 0 1 3556.38 3334.40 45.73 o 1 0 1 580.74 669.20 22.31 o 3 0 1 2823.42 2887.52 81.00 o 5 0 1 1361.38 1333.17 57.02 o 7 0 1 7061.60 7797.46 188.42 o -7 1 1 2.05 28.48 44.99 o -6 1 1 4983.55 5318.25 100.60 o -5 1 1 36.06 49.33 13.75 o -4 1 1 6206.98 6024.19 105.90 o -3 1 1 1242.09 1322.38 20.52 o -2 1 1 1919.85 1981.07 22.82 o -1 1 1 2480.53 2467.79 23.22 o 0 1 1 4545.29 4641.29 107.65 o 1 1 1 415.19 499.56 23.32 o 2 1 1 631.59 576.69 12.84 o 3 1 1 2566.51 2386.57 28.81 o 4 1 1 78.88 109.88 14.95 o 5 1 1 10438.16 10301.72 126.63 o 6 1 1 245.99 253.70 49.30 o 7 1 1 5197.93 5396.40 134.58 o -7 2 1 3135.30 3599.15 102.83 o -6 2 1 1477.65 1479.77 45.45 o -5 2 1 2078.35 2158.21 43.62 o -4 2 1 12315.61 12090.22 141.43 o -3 2 1 3363.59 3302.26 36.50 o -2 2 1 22732.70 21729.11 162.55 o -1 2 1 7611.74 8060.14 730.25 o 0 2 1 2147.18 2325.42 26.67 o 1 2 1 30263.00 29780.28 219.16 o 2 2 1 312.31 463.02 12.86 o 3 2 1 23185.45 22610.23 266.16 o 4 2 1 6002.76 5886.26 80.75 o 5 2 1 5547.84 5446.04 93.91 o 6 2 1 2550.08 2671.81 82.52 o 7 2 1 426.37 427.43 69.09 o -6 3 1 4707.47 4962.05 100.98 o -5 3 1 2602.09 2547.50 72.44 o -4 3 1 241.42 245.86 21.46 o -3 3 1 892.79 816.10 23.32 o -2 3 1 21658.27 21358.24 271.11 o -1 3 1 18.65 57.35 7.04 o 0 3 1 72238.90 74712.21 501.13 o 1 3 1 442.13 366.37 17.68 o 2 3 1 34763.40 33462.59 237.22 o 3 3 1 105.26 114.83 13.03 o 4 3 1 8589.69 8222.56 103.59 o 5 3 1 9.94 34.30 31.59 o 6 3 1 1550.15 1481.40 61.63 o -6 4 1 5070.82 5018.10 106.64 o -5 4 1 9922.66 9905.29 142.14 o -4 4 1 27597.25 27521.49 307.17 o -3 4 1 15974.83 15507.72 136.21 o -2 4 1 35578.56 34840.48 226.67 o -1 4 1 8826.66 8823.10 126.07 o 0 4 1 22848.73 24157.45 302.45 o 1 4 1 9308.92 9449.76 78.95 o 2 4 1 56.33 119.30 14.86 o 3 4 1 5987.60 6105.72 159.10 o 4 4 1 64.82 63.89 23.51 o 5 4 1 209.85 221.21 28.45 o 6 4 1 24.38 46.10 52.66 o -6 5 1 4957.76 5329.44 119.06 o -5 5 1 151.00 137.07 31.16 o -4 5 1 3152.96 3111.63 56.34 o -3 5 1 609.32 628.36 21.60 o -2 5 1 462.82 469.90 27.32 o -1 5 1 8762.82 8811.85 150.14 o 0 5 1 1905.12 2138.29 25.88 o 1 5 1 7048.54 7098.38 70.55 o 2 5 1 1295.73 1272.02 22.03 o 3 5 1 13976.35 13592.54 155.43 o 4 5 1 599.14 556.92 28.93 o 5 5 1 9606.31 9626.23 155.22 o 6 5 1 893.46 1009.67 53.81 o -5 6 1 805.63 848.40 41.12 o -4 6 1 3654.42 3582.04 82.96 o -3 6 1 419.32 448.17 53.05 o -2 6 1 3494.48 3637.09 89.45 o -1 6 1 1137.94 1428.93 167.25 o 0 6 1 8004.21 8343.68 80.90 o 1 6 1 8054.14 7985.17 80.37 o 2 6 1 11547.79 11438.08 108.38 o 3 6 1 6159.03 6024.20 71.40 o 4 6 1 6009.31 5704.93 95.91 o 5 6 1 122.71 125.03 38.55 o -5 7 1 258.39 239.62 36.95 o -4 7 1 88.34 81.85 31.96 o -3 7 1 2502.83 2462.86 60.35 o -2 7 1 441.64 408.10 29.73 o -1 7 1 9331.40 9183.09 266.44 o 0 7 1 2836.31 3023.08 87.77 o 1 7 1 3428.95 3854.86 103.12 o 2 7 1 2978.16 2857.72 46.24 o 3 7 1 204.86 179.05 20.62 o 4 7 1 4159.42 3942.08 106.33 o 5 7 1 1232.72 1252.83 57.27 o -4 8 1 1937.95 1807.63 58.66 o -3 8 1 6071.48 5970.94 102.64 o -2 8 1 2008.26 1947.63 61.13 o -1 8 1 705.15 746.78 40.39 o 0 8 1 388.38 424.73 24.11 o 1 8 1 714.81 695.28 17.28 o 2 8 1 438.96 412.10 36.96 o 3 8 1 2250.96 2244.46 60.93 o 4 8 1 2698.16 2513.55 114.25 o -3 9 1 273.38 230.54 37.41 o -2 9 1 13.33 94.17 38.04 o -1 9 1 3488.28 3589.96 80.52 o 0 9 1 2209.23 2264.42 55.29 o 1 9 1 4262.88 4123.09 91.23 o 2 9 1 3005.27 2724.92 72.72 o 3 9 1 768.01 726.68 46.27 o -2 10 1 6514.76 6501.98 211.32 o -1 10 1 3150.44 3024.94 115.90 o 0 10 1 4400.39 4325.00 115.11 o 1 10 1 420.32 571.83 49.03 o 2 10 1 820.97 1010.49 81.36 o -6 0 2 9871.72 9648.54 220.51 o -4 0 2 17968.75 17746.72 496.01 o -2 0 2 7779.53 7631.29 97.78 o 0 0 2 8000.45 7936.21 161.61 o 2 0 2 2617.35 2218.49 40.26 o 4 0 2 20896.82 20243.48 400.77 o 6 0 2 9089.19 9174.03 417.31 o -7 1 2 368.35 461.58 59.01 o -6 1 2 902.00 941.82 34.67 o -5 1 2 226.55 234.92 18.39 o -4 1 2 1188.22 1185.61 26.54 o -3 1 2 3.79 17.44 10.99 o -2 1 2 86.89 60.16 10.44 o -1 1 2 2677.54 3261.49 424.01 o 0 1 2 220.24 260.74 7.29 o 1 1 2 20906.35 20919.18 156.74 o 2 1 2 4.05 -3.00 10.18 o 3 1 2 24871.45 24873.54 192.46 o 4 1 2 45.94 49.18 20.85 o 5 1 2 9259.34 9403.09 127.91 o 6 1 2 4163.08 4401.12 99.01 o 7 1 2 5830.76 6679.37 149.38 o -6 2 2 1246.94 1197.66 51.45 o -5 2 2 107.21 110.83 20.75 o -4 2 2 1865.15 1761.33 40.23 o -3 2 2 6747.62 6678.20 89.90 o -2 2 2 43.31 73.47 7.29 o -1 2 2 31629.95 32648.65 313.89 o 0 2 2 5768.95 5979.24 90.47 o 1 2 2 57018.82 57589.05 488.16 o 2 2 2 1100.45 1039.08 17.70 o 3 2 2 18165.58 17835.57 169.14 o 4 2 2 114.60 118.72 19.94 o 5 2 2 1518.78 1488.16 48.42 o 6 2 2 168.98 182.04 33.08 o -6 3 2 47.00 125.74 34.57 o -5 3 2 17285.49 17215.00 298.04 o -4 3 2 462.70 429.55 30.53 o -3 3 2 40358.84 39533.29 496.03 o -2 3 2 240.62 274.79 35.94 o -1 3 2 24425.34 23185.73 217.54 o 0 3 2 4988.90 5486.06 137.01 o 1 3 2 2980.73 4607.62 503.73 o 2 3 2 7579.81 7474.27 85.23 o 3 3 2 7043.26 7136.00 66.87 o 4 3 2 4113.49 4178.83 85.30 o 5 3 2 3698.21 3636.91 97.47 o 6 3 2 2413.70 2580.58 79.65 o -6 4 2 231.97 200.96 36.59 o -5 4 2 775.70 869.16 71.52 o -4 4 2 1131.17 1122.21 33.14 o -3 4 2 177.09 200.26 16.07 o -2 4 2 1703.72 1736.19 33.80 o -1 4 2 16216.14 16718.67 119.30 o 0 4 2 3202.81 3183.34 85.54 o 1 4 2 19431.00 19423.22 176.49 o 2 4 2 1529.27 1482.37 34.74 o 3 4 2 5719.66 5732.36 61.09 o 4 4 2 1543.13 1465.40 40.19 o 5 4 2 540.91 552.13 31.97 o 6 4 2 216.30 294.22 93.98 o -6 5 2 5473.33 5492.81 174.11 o -5 5 2 123.35 106.09 27.31 o -4 5 2 7072.42 6758.10 85.93 o -3 5 2 451.65 485.62 23.20 o -2 5 2 10117.41 9922.97 94.98 o -1 5 2 1203.70 1770.01 79.62 o 0 5 2 12296.92 12891.19 151.28 o 1 5 2 10139.05 9931.25 78.75 o 2 5 2 2569.33 2823.94 47.51 o 3 5 2 15035.38 14832.67 136.97 o 4 5 2 283.90 299.51 25.86 o 5 5 2 5509.28 5425.31 139.50 o 6 5 2 958.46 1171.21 81.40 o -5 6 2 947.05 894.30 43.71 o -4 6 2 10286.99 9959.50 138.25 o -3 6 2 115.29 102.04 17.55 o -2 6 2 7348.67 7264.83 72.10 o -1 6 2 312.54 306.09 22.11 o 0 6 2 1122.33 1046.93 31.10 o 1 6 2 443.65 443.33 15.12 o 2 6 2 1979.13 2270.01 116.67 o 3 6 2 240.34 208.20 19.28 o 4 6 2 2243.84 2112.51 50.92 o 5 6 2 1292.36 1234.00 52.25 o -5 7 2 1234.23 1225.44 52.52 o -4 7 2 5716.48 5652.32 106.05 o -3 7 2 852.24 806.93 26.36 o -2 7 2 10904.47 10605.05 158.86 o -1 7 2 105.54 314.84 48.07 o 0 7 2 5820.16 5984.11 90.42 o 1 7 2 2405.68 2204.66 35.81 o 2 7 2 1018.68 1069.03 60.29 o 3 7 2 1477.91 1435.98 37.51 o 4 7 2 1738.70 1568.03 48.60 o 5 7 2 2357.25 2427.60 68.32 o -4 8 2 826.78 773.54 46.61 o -3 8 2 4873.64 4788.22 91.01 o -2 8 2 624.27 646.60 41.78 o -1 8 2 10539.67 11231.93 134.68 o 0 8 2 4730.07 5014.22 82.87 o 1 8 2 16323.63 16706.13 216.32 o 2 8 2 2936.11 2801.19 57.09 o 3 8 2 12076.25 11749.63 165.65 o 4 8 2 1.39 1.46 29.33 o -3 9 2 928.82 938.75 55.09 o -2 9 2 1151.13 1310.60 125.39 o -1 9 2 488.40 699.51 39.93 o 0 9 2 348.58 354.65 64.62 o 1 9 2 4334.10 4186.20 91.84 o 2 9 2 7612.57 7536.24 133.21 o 3 9 2 10226.14 10009.46 169.49 o -2 10 2 7994.32 7769.78 178.48 o -1 10 2 1065.18 1030.94 77.58 o 0 10 2 11364.95 11787.79 229.47 o 1 10 2 961.15 1098.99 119.74 o 2 10 2 6202.40 6234.43 180.23 o -7 0 3 3343.00 3326.73 239.79 o -5 0 3 36780.66 37148.28 480.84 o -3 0 3 125129.66 121464.86 1146.94 o -1 0 3 157342.95 151886.86 3000.27 o 3 0 3 85.82 95.77 14.93 o 5 0 3 7699.39 7524.71 221.22 o 7 0 3 3993.32 4262.14 153.65 o -7 1 3 12267.85 14625.96 367.21 o -6 1 3 4513.39 4704.33 93.51 o -5 1 3 14451.78 14682.82 165.81 o -4 1 3 7713.37 7627.21 89.65 o -3 1 3 304.95 317.10 17.73 o -2 1 3 1915.45 1793.09 23.58 o -1 1 3 28629.93 31231.31 224.74 o 0 1 3 5060.23 5359.28 50.67 o 1 1 3 61287.98 62146.36 440.41 o 2 1 3 2569.99 2634.77 36.30 o 3 1 3 34681.34 34091.84 349.27 o 4 1 3 5222.20 4962.26 85.02 o 5 1 3 5729.38 5602.98 88.66 o 6 1 3 1356.55 1437.07 57.90 o -6 2 3 6875.22 7138.94 234.87 o -5 2 3 1156.33 1121.48 38.59 o -4 2 3 22771.12 22004.40 198.78 o -3 2 3 9352.82 9092.39 78.58 o -2 2 3 48774.02 48666.07 430.77 o -1 2 3 3200.84 3031.63 28.89 o 0 2 3 31689.20 31922.79 529.23 o 1 2 3 6.35 91.64 16.11 o 2 2 3 25016.63 25508.32 299.67 o 3 2 3 3845.31 3923.11 43.38 o 4 2 3 2457.63 2354.62 53.94 o 5 2 3 1646.94 1550.03 47.17 o 6 2 3 827.83 902.84 50.44 o -6 3 3 509.18 476.94 43.02 o -5 3 3 1255.78 1219.46 45.93 o -4 3 3 5182.58 4899.06 83.93 o -3 3 3 1302.84 1294.01 24.21 o -2 3 3 7988.79 8082.29 95.79 o -1 3 3 884.00 853.06 14.97 o 0 3 3 15165.76 14859.72 135.14 o 1 3 3 414.15 490.42 12.86 o 2 3 3 42879.45 41627.65 288.48 o 3 3 3 82.69 100.60 15.26 o 4 3 3 65747.50 65485.43 871.88 o 5 3 3 976.82 975.43 40.76 o 6 3 3 31948.21 33789.63 465.89 o -6 4 3 1185.75 1185.59 53.50 o -5 4 3 7921.41 7777.76 132.01 o -4 4 3 454.96 443.95 26.50 o -3 4 3 30900.90 29584.72 298.92 o -2 4 3 2169.13 2162.71 43.48 o -1 4 3 29487.72 28638.30 237.57 o 0 4 3 8803.07 9274.51 188.62 o 1 4 3 10212.09 11712.53 113.96 o 2 4 3 7723.70 7546.26 117.56 o 3 4 3 531.13 530.53 27.32 o 4 4 3 4430.56 4223.00 70.95 o 5 4 3 1957.31 1858.35 76.41 o 6 4 3 339.08 412.56 47.40 o -6 5 3 770.11 682.89 44.30 o -5 5 3 2145.30 2022.10 55.90 o -4 5 3 309.29 302.48 16.76 o -3 5 3 3547.51 3394.29 55.71 o -2 5 3 6181.05 6268.56 154.38 o -1 5 3 40962.91 45135.68 491.25 o 0 5 3 17000.54 17913.83 260.34 o 1 5 3 70445.11 72269.32 998.98 o 2 5 3 12798.61 12395.41 173.67 o 3 5 3 69213.63 70140.76 583.29 o 4 5 3 2046.61 1892.84 43.90 o 5 5 3 23229.74 23017.39 316.49 o 6 5 3 50.82 7.33 41.22 o -5 6 3 9131.63 9001.75 156.83 o -4 6 3 11494.62 11042.95 166.90 o -3 6 3 27581.89 26689.85 430.54 o -2 6 3 21962.80 20995.69 172.48 o -1 6 3 19882.61 19042.16 252.09 o 0 6 3 6185.79 6262.43 80.66 o 1 6 3 3372.54 4394.90 254.63 o 2 6 3 7.02 703.28 258.61 o 3 6 3 678.88 695.04 29.83 o 4 6 3 1366.23 1361.63 61.91 o 5 6 3 1461.72 1436.39 53.20 o -5 7 3 8344.86 8400.23 152.73 o -4 7 3 375.52 411.17 32.29 o -3 7 3 4374.04 4144.21 61.33 o -2 7 3 1097.41 1210.34 101.00 o -1 7 3 98.82 151.76 23.66 o 0 7 3 10317.06 10632.95 132.77 o 1 7 3 951.68 964.14 49.03 o 2 7 3 16733.62 16024.57 158.51 o 3 7 3 242.49 250.95 33.74 o 4 7 3 15747.10 15663.32 223.97 o 5 7 3 2044.74 1975.70 65.00 o -4 8 3 12884.91 12775.91 244.64 o -3 8 3 203.05 172.01 40.28 o -2 8 3 21057.80 19568.41 265.19 o -1 8 3 98.84 330.16 55.15 o 0 8 3 15511.38 15898.13 192.90 o 1 8 3 3449.61 3334.11 72.91 o 2 8 3 4805.66 5229.41 215.09 o 3 8 3 3560.95 3351.12 86.96 o 4 8 3 300.44 297.85 39.39 o -3 9 3 1622.07 1605.86 62.46 o -2 9 3 221.50 165.17 34.91 o -1 9 3 958.48 921.07 63.49 o 0 9 3 594.63 696.48 39.14 o 1 9 3 16.55 58.87 36.14 o 2 9 3 238.05 191.32 35.10 o 3 9 3 2842.30 2709.84 86.52 o -1 10 3 7518.75 7338.09 166.27 o 0 10 3 507.35 496.50 102.03 o 1 10 3 4905.46 5100.11 142.05 o -6 0 4 58.71 75.12 91.82 o -4 0 4 762.45 726.68 42.16 o -2 0 4 392.24 353.07 21.39 o 0 0 4 1793.89 2124.00 69.85 o 2 0 4 9621.70 9781.35 194.85 o 4 0 4 14624.34 14375.37 217.92 o 6 0 4 14800.04 15156.99 314.16 o -6 1 4 6.17 -3.66 43.37 o -5 1 4 4743.43 4698.94 76.04 o -4 1 4 46.62 81.59 19.71 o -3 1 4 28264.23 27466.65 279.21 o -2 1 4 90.06 183.86 16.81 o -1 1 4 33364.07 32732.51 227.21 o 0 1 4 12868.03 12888.91 128.83 o 1 1 4 16404.29 17603.90 378.62 o 2 1 4 34152.95 33359.63 273.43 o 3 1 4 3543.94 3549.99 78.73 o 4 1 4 25020.85 24414.96 294.92 o 5 1 4 1500.98 1518.50 48.73 o 6 1 4 5060.97 4953.71 107.80 o -6 2 4 592.51 637.05 38.66 o -5 2 4 7937.91 8068.98 155.41 o -4 2 4 3416.70 3412.49 75.40 o -3 2 4 2549.04 2596.02 36.36 o -2 2 4 12452.85 12329.43 111.83 o -1 2 4 352.98 519.78 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