data_3500022 _cell_angle_alpha 98.282 _cell_angle_beta 94.042 _cell_angle_gamma 90.826 _cell_length_a 5.7539 _cell_length_b 5.9395 _cell_length_c 12.7858 _exptl_crystal_F_000 729.83 _reflns_d_resolution_high 0.5838 _[local]_cod_data_source_file Pb3FrF9-H2O.fcf _[local]_cod_data_source_block Pb3FeF9-H2O _shelx_title ' PB3FEF9 XH2O - P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 360.71 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 1 0 0 2271.48 1692.87 2647.45 o 5 0 0 13619.89 15305.80 2009.40 o 6 0 0 112.26 3294.15 3594.11 o 8 0 0 1748.39 4238.93 4623.34 o 9 0 0 1058.56 9009.92 4131.11 o -9 1 0 139.99 7785.15 4490.26 o -6 1 0 51.69 3688.54 2281.99 o -4 1 0 95.89 1879.60 761.02 o 0 1 0 3072.87 2956.95 121.61 o 3 1 0 3312.57 4104.16 225.08 o 6 1 0 6617.99 5898.95 637.89 o 8 1 0 2573.45 587.08 2351.07 o 9 1 0 3774.52 5223.86 2901.42 o -9 2 0 5192.60 7345.33 2605.80 o -8 2 0 2355.14 1154.88 1734.44 o -7 2 0 7944.75 9436.21 611.47 o -6 2 0 19550.59 20969.35 955.20 o -3 2 0 940.34 1203.15 122.98 o -2 2 0 126025.46 134035.23 791.88 o 0 2 0 47639.77 50537.29 369.78 o 1 2 0 7569.81 7564.45 207.47 o 3 2 0 605.50 536.74 244.18 o 5 2 0 925.60 790.41 423.27 o 6 2 0 2290.25 214.33 642.00 o 7 2 0 33.90 1824.19 716.86 o 8 2 0 1796.30 1186.39 1087.36 o 9 2 0 48.61 2377.23 1486.33 o -9 3 0 38.58 3937.36 1505.53 o -8 3 0 311.55 180.79 695.46 o -7 3 0 885.99 1212.08 489.82 o -6 3 0 944.34 214.24 500.07 o -5 3 0 9066.22 8407.32 321.37 o -3 3 0 12610.61 11660.54 323.45 o -2 3 0 127.05 221.18 175.05 o -1 3 0 12049.67 12792.58 240.56 o 0 3 0 13494.69 13659.36 252.67 o 1 3 0 2826.40 2709.79 138.61 o 2 3 0 21656.72 21449.59 339.80 o 4 3 0 14496.41 14495.80 406.62 o 5 3 0 20280.46 21740.49 541.88 o 6 3 0 1816.70 1485.35 241.49 o 7 3 0 14742.51 12982.62 543.17 o 8 3 0 25.40 211.44 775.20 o -9 4 0 1968.31 903.77 764.82 o -8 4 0 6089.82 5945.01 255.70 o -7 4 0 697.91 829.45 524.21 o -6 4 0 7673.50 7301.62 384.06 o -4 4 0 11343.02 11376.86 381.47 o -3 4 0 21.74 141.13 240.12 o -2 4 0 2092.15 2274.76 115.55 o -1 4 0 510.88 596.81 91.03 o 0 4 0 860.01 427.29 204.04 o 1 4 0 3154.28 2635.55 124.35 o 2 4 0 2036.99 2285.65 120.03 o 3 4 0 3788.86 4109.73 193.01 o 4 4 0 89.69 150.86 264.31 o 5 4 0 675.75 222.71 346.40 o 7 4 0 19.16 448.81 493.20 o 8 4 0 1074.06 976.66 732.50 o -8 5 0 294.13 545.59 600.20 o -7 5 0 7828.13 7972.36 262.31 o -6 5 0 196.28 386.00 386.00 o -5 5 0 7814.69 8861.82 430.57 o -4 5 0 4536.24 4198.29 202.75 o -3 5 0 509.71 251.13 267.59 o -2 5 0 15074.04 16066.79 379.30 o 0 5 0 20332.43 21474.25 402.04 o 1 5 0 34964.89 35094.68 478.90 o 4 5 0 1901.51 1869.38 171.89 o 5 5 0 18850.71 16870.57 540.16 o 7 5 0 5516.03 5378.27 313.84 o 8 5 0 775.17 584.06 700.27 o -7 6 0 78.66 987.15 345.09 o -6 6 0 19.79 448.56 448.56 o -5 6 0 78.18 224.91 365.79 o -4 6 0 653.73 610.50 164.35 o -3 6 0 1741.33 1937.13 161.41 o -1 6 0 8957.41 8664.90 319.33 o 0 6 0 19.77 230.89 230.89 o 2 6 0 1205.97 1482.88 131.45 o 3 6 0 1092.43 1109.17 149.15 o 4 6 0 2579.94 2705.53 175.41 o 5 6 0 271.12 906.91 392.99 o 6 6 0 2770.98 2371.10 226.06 o -7 7 0 1175.31 1316.37 590.35 o -6 7 0 2854.57 2845.41 265.73 o -4 7 0 6940.59 6439.59 303.99 o -3 7 0 4911.67 5470.31 268.40 o -2 7 0 7135.73 6974.99 266.83 o 0 7 0 6195.66 5948.36 250.28 o 1 7 0 16905.67 16005.86 475.27 o 3 7 0 7060.11 6716.41 310.01 o 5 7 0 1053.12 1049.24 209.75 o -5 8 0 1606.16 1541.75 220.25 o -4 8 0 164.97 650.55 357.82 o -2 8 0 877.06 978.63 353.39 o -1 8 0 2231.87 2582.66 182.62 o 0 8 0 3240.95 3998.55 181.92 o 3 8 0 945.85 1092.36 405.77 o 4 8 0 815.79 1120.75 420.22 o 5 8 0 2846.97 2896.76 241.52 o -3 9 0 2507.85 2591.67 210.07 o -1 9 0 1280.66 1155.30 417.27 o 0 9 0 902.08 990.84 383.57 o 2 9 0 1429.47 1792.86 206.77 o 4 9 0 898.99 818.25 450.15 o 0 10 0 436.83 1190.97 422.67 o -1 -10 1 1635.50 1827.85 228.23 o -3 -9 1 4885.90 5757.11 324.01 o -2 -9 1 3322.13 3985.61 234.32 o 0 -9 1 4949.52 5990.59 280.59 o 1 -9 1 2274.99 2227.33 219.29 o 2 -9 1 4122.55 4501.04 228.37 o 4 -9 1 1392.70 1240.87 225.73 o -5 -8 1 568.63 768.82 422.69 o -2 -8 1 339.27 522.91 165.33 o -1 -8 1 4417.58 4605.60 234.15 o 1 -8 1 2154.33 2440.41 179.88 o 4 -8 1 26.53 64.83 420.14 o 6 -8 1 143.97 419.65 503.68 o -6 -7 1 1058.19 1027.79 474.11 o -4 -7 1 5406.11 6383.50 284.89 o -3 -7 1 6515.61 8087.02 374.42 o -2 -7 1 9978.57 10641.45 428.56 o -1 -7 1 1427.75 1469.96 146.92 o 0 -7 1 5099.22 5236.37 225.24 o 2 -7 1 1371.15 1604.37 153.90 o 3 -7 1 4220.96 4402.41 193.46 o 5 -7 1 5406.23 5629.45 289.37 o 6 -7 1 1046.54 1521.10 227.95 o -7 -6 1 212.61 263.07 482.25 o -6 -6 1 93.14 249.35 426.88 o -5 -6 1 749.20 435.18 376.83 o -3 -6 1 1243.05 1113.21 144.17 o 0 -6 1 1634.92 1781.49 129.73 o 1 -6 1 725.12 826.01 131.93 o 3 -6 1 1687.02 1305.71 160.66 o 4 -6 1 8609.20 10432.53 422.91 o 5 -6 1 1910.28 2345.73 197.83 o 6 -6 1 5963.25 4571.49 279.43 o 7 -6 1 3886.68 3162.06 260.05 o 8 -6 1 1295.44 54.12 593.85 o -8 -5 1 1194.62 643.23 643.23 o -7 -5 1 3219.65 2848.71 178.92 o -6 -5 1 6409.83 6599.10 292.47 o -5 -5 1 1207.43 1131.39 179.84 o -4 -5 1 7836.56 8302.67 373.66 o -3 -5 1 23.36 581.71 222.41 o -2 -5 1 4189.27 4430.42 191.28 o -1 -5 1 3865.74 4452.47 185.03 o 1 -5 1 3951.52 4306.08 182.79 o 4 -5 1 3054.05 2726.12 162.72 o 5 -5 1 485.74 716.45 358.60 o 6 -5 1 928.34 688.35 458.90 o 8 -5 1 25.81 112.20 616.62 o -8 -4 1 1085.28 1551.05 664.41 o -7 -4 1 575.07 1110.22 493.77 o -6 -4 1 216.48 1179.20 403.21 o -4 -4 1 5302.78 5821.80 236.55 o -3 -4 1 1091.62 1120.25 114.99 o -1 -4 1 3075.53 3311.66 151.81 o 0 -4 1 78116.34 80063.86 624.11 o 1 -4 1 6468.80 5795.97 251.34 o 3 -4 1 12539.79 13626.21 342.99 o 4 -4 1 21635.37 22934.05 481.03 o 5 -4 1 11814.55 10293.19 439.94 o 7 -4 1 6511.29 7457.28 363.40 o 9 -4 1 1466.01 1783.13 980.48 o -9 -3 1 56.86 1210.06 950.50 o -8 -3 1 3557.89 3199.58 351.38 o -7 -3 1 311.23 799.70 532.88 o -6 -3 1 3572.32 3173.17 256.59 o -5 -3 1 3585.70 4141.92 208.19 o -4 -3 1 189.07 454.83 269.56 o -3 -3 1 2564.10 2769.29 160.51 o -2 -3 1 4729.60 4655.02 223.70 o -1 -3 1 1372.69 1556.64 82.10 o 0 -3 1 11400.70 11247.80 241.82 o 2 -3 1 1108.63 1242.93 102.54 o 4 -3 1 105.68 214.44 285.75 o 5 -3 1 372.23 411.96 179.80 o 7 -3 1 6.45 510.40 736.55 o 8 -3 1 1087.26 346.92 1042.27 o -9 -2 1 2256.66 2937.79 1227.90 o -8 -2 1 275.57 488.74 723.63 o -7 -2 1 5123.80 6065.23 400.75 o -5 -2 1 2848.76 2929.68 210.90 o -4 -2 1 49690.43 55675.30 700.23 o -1 -2 1 9612.61 10654.75 221.65 o 0 -2 1 116356.60 124458.34 638.60 o 1 -2 1 14993.40 15736.80 254.43 o 2 -2 1 60818.83 62536.84 526.90 o 3 -2 1 15874.63 14941.65 379.06 o 4 -2 1 9.42 170.80 362.04 o 6 -2 1 4352.91 3979.55 422.45 o 8 -2 1 6521.45 4237.25 2210.53 o -9 -1 1 879.10 2856.04 2379.95 o -8 -1 1 126.64 1473.65 1802.29 o -6 -1 1 86.18 626.36 1043.52 o -5 -1 1 105.23 87.52 657.78 o -2 -1 1 313.94 372.61 228.20 o 1 -1 1 238.24 207.76 91.29 o 4 -1 1 3313.47 2801.72 494.67 o 7 -1 1 10555.77 11656.81 3885.69 o 9 -1 1 6611.17 3948.00 2368.20 o -8 0 1 11920.87 15255.28 8063.32 o -7 0 1 1499.04 2757.12 6627.52 o -5 0 1 495.58 8476.64 4896.20 o 2 0 1 1356.70 990.04 2404.20 o 5 0 1 286.98 2186.69 1640.83 o 7 0 1 280.91 1246.30 1495.16 o 8 0 1 136.26 2129.44 1331.27 o 9 0 1 25.08 2699.62 1562.87 o -7 1 1 5303.25 6349.68 3313.43 o -5 1 1 13113.66 15531.50 764.17 o -3 1 1 7700.66 6998.93 327.58 o -2 1 1 13844.78 15907.35 329.99 o 0 1 1 14445.72 14503.80 181.52 o 2 1 1 16921.28 19386.02 379.09 o 3 1 1 73919.91 80385.16 887.77 o 4 1 1 2863.52 3332.36 316.31 o 6 1 1 1382.49 2552.10 1488.20 o 7 1 1 17803.97 15139.07 1231.31 o 8 1 1 4332.72 6549.86 2258.51 o 9 1 1 2812.59 6496.88 2596.86 o -9 2 1 37.29 632.33 2313.64 o -8 2 1 4397.74 3542.81 1145.49 o -6 2 1 5259.07 6721.62 356.14 o -5 2 1 928.18 1038.34 503.33 o -4 2 1 89.41 368.04 310.19 o -3 2 1 16.02 263.55 227.90 o -2 2 1 123.51 183.78 191.76 o 0 2 1 142.64 466.82 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