#------------------------------------------------------------------------------ #$Date: 2016-10-12 08:31:35 +0300 (Wed, 12 Oct 2016) $ #$Revision: 187291 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/42/1544282.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_1544282 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.7075 _cell_length_b 11.0451 _cell_length_c 20.4865 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7096 _cod_data_source_file Na2H2O4HTBA2.fcf _cod_data_source_block b _shelx_title ' mo_Maxim_EuHTBA3_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 330.67 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 109342.11 110093.33 3568.66 o 4 0 0 14939.15 16501.02 334.66 o 6 0 0 2225.26 2626.45 92.40 o 8 0 0 594.98 608.36 157.47 o 1 1 0 257.63 253.11 8.25 o 2 1 0 1467.96 1503.12 28.92 o 3 1 0 602.13 587.04 16.92 o 4 1 0 1802.37 1882.58 38.98 o 5 1 0 9.00 9.75 12.41 o 6 1 0 1438.81 1537.92 46.62 o 7 1 0 873.57 929.15 71.94 o 8 1 0 0.71 -4.09 58.61 o 9 1 0 138.21 -90.46 217.54 o 0 2 0 11396.51 12002.06 380.64 o 1 2 0 315.25 335.18 12.51 o 2 2 0 10391.10 10381.12 192.19 o 3 2 0 2895.27 2946.05 54.35 o 4 2 0 233.69 252.97 15.66 o 5 2 0 22.17 48.22 13.83 o 6 2 0 451.91 492.70 38.33 o 7 2 0 113.37 160.06 30.09 o 8 2 0 32.71 -48.62 48.62 o 1 3 0 14361.32 15517.79 310.87 o 2 3 0 2517.25 2605.16 52.06 o 3 3 0 11271.13 11685.23 203.36 o 4 3 0 7.10 8.95 11.71 o 5 3 0 577.16 612.22 27.13 o 6 3 0 74.63 65.04 20.71 o 7 3 0 3.00 57.66 27.56 o 8 3 0 44.42 38.50 40.65 o 9 3 0 26.74 -121.31 230.95 o 0 4 0 1716.24 1925.53 83.30 o 1 4 0 79.15 59.52 11.76 o 2 4 0 243.71 243.32 16.37 o 3 4 0 0.43 0.28 12.76 o 4 4 0 211.64 219.41 19.95 o 5 4 0 401.03 433.60 25.19 o 6 4 0 446.91 489.23 30.53 o 7 4 0 190.42 212.21 32.57 o 8 4 0 1.23 -10.97 46.16 o 9 4 0 58.58 -52.49 249.62 o 1 5 0 1400.22 1603.01 52.25 o 2 5 0 339.09 405.80 25.56 o 3 5 0 67.16 98.80 16.56 o 4 5 0 1011.31 1086.88 40.93 o 5 5 0 237.53 259.16 23.97 o 6 5 0 295.08 362.42 31.81 o 7 5 0 93.96 109.81 32.63 o 8 5 0 289.73 472.81 58.34 o 0 6 0 2538.10 2900.71 124.86 o 1 6 0 2034.67 2095.15 61.07 o 2 6 0 1341.02 1427.39 50.14 o 3 6 0 192.71 182.14 28.95 o 4 6 0 734.87 797.23 38.67 o 5 6 0 27.22 60.76 25.77 o 6 6 0 77.40 150.13 31.33 o 7 6 0 893.90 856.43 95.15 o 8 6 0 18.82 -65.33 65.33 o 1 7 0 481.00 394.99 30.34 o 2 7 0 2360.60 2299.15 70.58 o 3 7 0 686.27 681.08 47.04 o 4 7 0 23.95 17.82 25.31 o 5 7 0 37.89 42.94 30.11 o 6 7 0 8.55 14.96 36.85 o 7 7 0 0.72 9.35 87.43 o 8 7 0 565.77 599.77 80.98 o 0 8 0 617.64 618.86 139.39 o 1 8 0 3.19 22.63 24.62 o 2 8 0 1154.97 1069.49 58.09 o 3 8 0 558.05 576.34 46.44 o 4 8 0 38.20 29.29 34.02 o 5 8 0 1469.38 1404.59 76.82 o 6 8 0 177.82 231.26 64.67 o 7 8 0 200.42 87.48 72.98 o 8 8 0 17.79 93.59 87.50 o 1 9 0 429.36 475.38 41.11 o 2 9 0 124.60 128.79 35.41 o 3 9 0 18.40 68.06 36.92 o 4 9 0 203.35 144.39 42.19 o 5 9 0 0.38 51.56 56.38 o 6 9 0 31.31 67.14 66.68 o 7 9 0 133.95 14.97 80.70 o 0 10 0 807.16 1108.11 160.97 o 1 10 0 519.22 635.18 52.92 o 2 10 0 541.70 538.26 54.59 o 3 10 0 311.87 321.40 55.13 o 4 10 0 850.44 881.64 78.11 o 5 10 0 799.31 790.02 83.88 o 6 10 0 151.57 240.47 84.06 o 7 10 0 291.01 443.47 101.04 o 1 11 0 1676.28 1538.65 97.30 o 2 11 0 140.82 84.83 48.46 o 3 11 0 102.25 93.78 57.98 o 4 11 0 270.15 286.51 72.54 o 5 11 0 14.61 74.62 82.67 o 6 11 0 0.84 41.70 88.86 o 0 12 0 1932.48 2223.23 244.95 o 1 12 0 94.83 117.02 56.42 o 2 12 0 608.62 599.08 71.81 o 3 12 0 138.60 221.95 71.24 o 4 12 0 8.32 -78.46 78.46 o 5 12 0 14.59 -5.33 94.69 o 6 12 0 1.90 -170.30 256.62 o 1 13 0 1089.22 986.95 98.65 o 2 13 0 0.01 47.61 68.63 o 3 13 0 901.26 1056.19 105.10 o 4 13 0 39.63 47.51 96.61 o 5 13 0 328.85 297.13 194.21 o 0 14 0 109.71 197.87 99.66 o 1 14 0 29.29 -106.67 106.67 o 2 14 0 0.13 24.85 89.10 o 3 14 0 8.77 124.76 203.73 o 4 14 0 954.80 903.90 132.02 o 1 15 0 20.85 -68.51 113.35 o 2 15 0 36.41 -100.14 102.66 o 1 0 1 56.51 63.67 3.27 o 2 0 1 6753.74 7512.14 107.76 o 3 0 1 10.17 9.07 5.56 o 4 0 1 16638.62 17887.69 255.73 o 5 0 1 490.05 479.32 24.29 o 6 0 1 1367.04 1477.92 49.57 o 7 0 1 74.08 46.01 34.53 o 8 0 1 206.61 335.30 73.24 o 9 0 1 12.55 590.22 156.30 o -9 1 1 23.21 -122.48 122.48 o -8 1 1 243.70 217.63 55.43 o -7 1 1 66.53 149.40 36.32 o -6 1 1 338.30 377.59 25.42 o -5 1 1 859.06 883.96 29.05 o -4 1 1 2798.96 2813.80 52.77 o -3 1 1 979.45 899.32 22.85 o -2 1 1 1598.23 1598.91 32.86 o -1 1 1 160.86 141.86 6.71 o 1 1 1 184.23 158.56 7.04 o 2 1 1 1568.45 1588.57 31.96 o 3 1 1 937.21 873.44 20.81 o 4 1 1 2860.40 2875.09 52.57 o 5 1 1 824.83 786.01 30.25 o 6 1 1 341.36 385.99 26.26 o 7 1 1 62.97 104.77 34.97 o 8 1 1 260.44 223.22 60.36 o 9 1 1 25.67 80.48 148.14 o -9 2 1 116.20 87.48 115.48 o -8 2 1 30.25 92.04 50.23 o -7 2 1 1112.72 1117.80 54.99 o -6 2 1 171.76 178.79 23.62 o -5 2 1 1663.41 1713.77 47.23 o -4 2 1 1339.40 1328.66 32.28 o -3 2 1 1100.26 1121.23 26.10 o -2 2 1 3579.04 3342.19 63.23 o -1 2 1 1039.44 981.73 29.47 o 0 2 1 2053.86 2051.67 61.06 o 1 2 1 1038.05 959.69 23.04 o 2 2 1 3603.97 3404.23 68.57 o 3 2 1 1097.60 1123.74 26.66 o 4 2 1 1345.77 1378.10 34.30 o 5 2 1 1657.00 1792.50 43.47 o 6 2 1 182.95 232.20 22.36 o 7 2 1 1100.74 1156.42 53.49 o 8 2 1 32.90 5.68 52.84 o 9 2 1 113.75 73.51 203.54 o -9 3 1 57.95 36.16 104.98 o -8 3 1 139.02 155.53 44.94 o -7 3 1 73.70 117.86 27.87 o -6 3 1 398.49 428.12 28.79 o -5 3 1 1525.67 1527.53 42.33 o -4 3 1 306.91 348.31 18.99 o -3 3 1 4121.08 4171.32 80.31 o -2 3 1 5213.00 5345.37 104.10 o -1 3 1 4961.89 5188.18 149.87 o 0 3 1 1413.12 1367.04 60.62 o 1 3 1 4913.04 5176.93 123.77 o 2 3 1 5250.40 5343.80 96.80 o 3 3 1 4100.35 4188.11 80.42 o 4 3 1 315.94 385.45 20.27 o 5 3 1 1510.41 1492.95 41.05 o 6 3 1 392.05 398.69 27.95 o 7 3 1 71.66 79.39 27.83 o 8 3 1 135.28 178.06 48.35 o 9 3 1 58.37 189.43 157.29 o -9 4 1 10.28 -31.90 109.57 o -8 4 1 175.02 261.53 62.36 o -7 4 1 56.47 47.20 36.08 o -6 4 1 670.22 693.59 38.12 o -5 4 1 396.07 409.81 24.47 o -4 4 1 1721.16 1689.05 46.64 o -3 4 1 144.08 170.57 16.07 o -2 4 1 7099.70 7197.97 137.98 o -1 4 1 935.88 904.83 33.60 o 0 4 1 16075.29 17723.72 400.80 o 1 4 1 938.50 902.69 28.74 o 2 4 1 7006.82 7082.21 127.97 o 3 4 1 138.14 152.54 15.92 o 4 4 1 1757.40 1701.76 46.62 o 5 4 1 391.98 459.12 25.75 o 6 4 1 685.28 739.89 62.40 o 7 4 1 60.39 130.35 29.84 o 8 4 1 172.54 177.33 49.02 o 9 4 1 11.80 -97.85 200.74 o -8 5 1 310.89 276.74 56.15 o -7 5 1 291.36 355.73 37.58 o -6 5 1 677.25 690.54 40.88 o -5 5 1 17.22 50.05 19.82 o -4 5 1 175.64 199.22 22.53 o -3 5 1 1287.20 1262.40 38.67 o -2 5 1 1338.37 1502.74 46.92 o -1 5 1 401.47 411.42 25.06 o 0 5 1 1916.25 2298.09 70.55 o 1 5 1 398.07 421.03 25.81 o 2 5 1 1372.37 1581.28 47.71 o 3 5 1 1278.74 1267.47 42.24 o 4 5 1 183.22 187.15 21.69 o 5 5 1 19.62 18.68 20.09 o 6 5 1 676.33 675.60 36.61 o 7 5 1 291.35 311.52 38.54 o 8 5 1 312.56 321.98 55.16 o -8 6 1 290.83 362.69 60.44 o -7 6 1 44.12 74.00 82.60 o -6 6 1 1341.15 1321.41 64.42 o -5 6 1 992.37 1043.07 54.71 o -4 6 1 3084.14 3062.62 74.18 o -3 6 1 604.87 572.17 36.87 o -2 6 1 10857.41 11852.64 277.30 o -1 6 1 1214.93 1230.53 44.64 o 0 6 1 15055.58 17992.17 478.80 o 1 6 1 1211.13 1232.53 49.40 o 2 6 1 10803.44 11785.16 248.53 o 3 6 1 608.80 646.12 30.35 o 4 6 1 3075.57 3165.72 74.64 o 5 6 1 995.91 1039.55 53.23 o 6 6 1 1350.08 1378.63 69.41 o 7 6 1 44.27 73.97 37.85 o 8 6 1 284.51 373.67 79.75 o -8 7 1 32.10 21.55 60.95 o -7 7 1 3.37 108.83 61.13 o -6 7 1 188.33 230.32 53.83 o -5 7 1 171.66 150.99 34.18 o -4 7 1 229.85 249.45 33.10 o -3 7 1 315.92 281.44 38.69 o -2 7 1 80.89 93.69 23.08 o -1 7 1 1891.52 1941.45 62.60 o 0 7 1 186.24 231.56 29.24 o 1 7 1 1963.44 1936.31 63.62 o 2 7 1 79.08 75.98 23.48 o 3 7 1 315.43 311.62 28.31 o 4 7 1 228.34 259.05 28.22 o 5 7 1 179.74 151.73 30.96 o 6 7 1 185.00 242.70 41.98 o 7 7 1 3.78 -58.88 58.88 o 8 7 1 33.00 51.10 60.69 o -8 8 1 65.78 70.58 87.74 o -7 8 1 53.56 0.37 82.39 o -6 8 1 165.41 220.23 63.13 o -5 8 1 89.91 80.19 42.77 o -4 8 1 468.00 466.06 45.94 o -3 8 1 702.15 686.23 54.20 o -2 8 1 1117.84 1030.54 52.75 o -1 8 1 26.34 1.23 26.67 o 0 8 1 58.70 102.68 33.79 o 1 8 1 22.42 8.80 25.56 o 2 8 1 1110.91 1069.48 54.49 o 3 8 1 710.05 743.56 44.42 o 4 8 1 469.71 465.17 39.85 o 5 8 1 95.32 100.07 41.14 o 6 8 1 170.96 130.12 71.08 o 7 8 1 57.12 -86.54 109.20 o 8 8 1 68.39 -6.89 87.62 o -7 9 1 39.34 -80.07 80.07 o -6 9 1 402.52 513.78 78.98 o -5 9 1 429.93 386.37 66.23 o -4 9 1 499.84 553.90 77.91 o -3 9 1 2009.46 1962.81 81.95 o -2 9 1 378.62 338.42 37.10 o -1 9 1 720.58 830.94 53.46 o 0 9 1 89.79 113.80 42.80 o 1 9 1 704.00 773.26 45.08 o 2 9 1 379.97 370.84 39.61 o 3 9 1 2046.58 2029.46 74.81 o 4 9 1 502.50 409.80 47.13 o 5 9 1 417.03 443.82 66.06 o 6 9 1 411.72 467.03 74.58 o 7 9 1 42.44 138.81 81.43 o -7 10 1 287.59 314.55 97.14 o -6 10 1 270.56 417.98 84.02 o -5 10 1 570.18 619.24 80.49 o -4 10 1 97.50 115.95 58.57 o -3 10 1 569.55 679.69 76.90 o -2 10 1 172.96 124.17 43.21 o -1 10 1 309.66 340.31 47.48 o 0 10 1 75.85 -2.37 58.14 o 1 10 1 313.26 355.03 42.74 o 2 10 1 175.11 149.54 38.01 o 3 10 1 568.56 596.77 63.22 o 4 10 1 103.14 94.98 87.27 o 5 10 1 571.94 571.48 76.62 o 6 10 1 267.98 346.78 82.24 o 7 10 1 283.79 472.23 103.38 o -6 11 1 242.11 393.00 99.45 o -5 11 1 1207.30 1125.12 106.95 o -4 11 1 658.39 559.17 79.41 o -3 11 1 1825.75 1785.35 117.12 o -2 11 1 384.11 407.30 63.62 o -1 11 1 3335.29 2988.69 158.29 o 0 11 1 1341.54 1578.17 215.79 o 1 11 1 3339.46 3173.82 132.57 o 2 11 1 377.21 351.46 52.06 o 3 11 1 1834.29 1844.45 91.78 o 4 11 1 642.26 543.30 80.52 o 5 11 1 1205.07 1310.77 166.96 o 6 11 1 238.41 276.46 99.80 o -6 12 1 250.20 508.57 272.95 o -5 12 1 119.28 86.23 99.41 o -4 12 1 345.34 376.57 97.63 o -3 12 1 2.15 170.49 92.15 o -2 12 1 567.44 662.98 73.54 o -1 12 1 149.94 121.71 56.34 o 0 12 1 1510.99 1550.18 160.83 o 1 12 1 147.01 199.73 62.12 o 2 12 1 574.13 509.34 112.35 o 3 12 1 3.58 54.74 62.09 o 4 12 1 344.91 272.41 91.10 o 5 12 1 128.34 206.88 94.89 o 6 12 1 242.47 436.25 274.11 o -5 13 1 300.85 405.28 132.47 o -4 13 1 278.94 329.97 142.31 o -3 13 1 106.68 199.32 87.57 o -2 13 1 226.70 266.99 76.46 o -1 13 1 468.67 417.11 134.55 o 0 13 1 293.46 266.77 92.85 o 1 13 1 478.71 477.52 137.85 o 2 13 1 223.23 198.05 94.79 o 3 13 1 111.30 102.05 82.44 o 4 13 1 273.55 155.34 90.33 o 5 13 1 298.41 431.89 110.78 o -4 14 1 971.83 1069.82 308.24 o -3 14 1 92.37 237.39 109.78 o -2 14 1 708.36 621.61 111.32 o -1 14 1 49.42 -97.50 97.50 o 0 14 1 585.09 637.14 78.89 o 1 14 1 48.46 -59.16 81.94 o 2 14 1 699.28 655.93 157.63 o 3 14 1 96.57 309.19 156.97 o 4 14 1 969.44 872.11 130.63 o -2 15 1 269.02 217.32 123.52 o -1 15 1 5.68 48.49 132.95 o 0 15 1 1243.20 1396.76 107.26 o 1 15 1 6.12 -83.33 148.31 o 2 15 1 268.99 269.50 111.04 o 1 0 2 172.33 160.64 6.67 o 2 0 2 47814.27 50854.30 1000.09 o 3 0 2 763.87 804.87 21.38 o 4 0 2 16809.83 17531.25 281.61 o 5 0 2 57.62 53.15 15.39 o 6 0 2 5655.81 5777.22 125.44 o 7 0 2 278.08 290.83 42.48 o 8 0 2 1046.25 1042.48 129.25 o 9 0 2 0.12 561.06 159.80 o -9 1 2 48.68 -73.49 122.48 o -8 1 2 749.08 646.76 80.03 o -7 1 2 69.35 16.13 34.92 o -6 1 2 136.45 168.81 23.11 o -5 1 2 64.16 97.00 15.38 o -4 1 2 2289.49 2345.01 49.67 o -3 1 2 85.98 105.11 11.02 o -2 1 2 8755.96 8853.55 165.00 o -1 1 2 345.33 318.07 10.43 o 0 1 2 495.10 474.97 23.33 o 1 1 2 346.22 320.24 9.10 o 2 1 2 8669.88 8903.10 164.87 o 3 1 2 86.10 101.27 10.81 o 4 1 2 2257.27 2372.25 47.31 o 5 1 2 61.81 65.77 17.78 o 6 1 2 132.67 157.31 28.13 o 7 1 2 65.89 65.74 37.96 o 8 1 2 742.26 630.27 93.05 o 9 1 2 52.27 -125.26 125.26 o -9 2 2 4.56 -110.81 110.81 o -8 2 2 239.35 328.71 153.91 o -7 2 2 73.25 83.56 30.29 o -6 2 2 290.63 317.07 27.20 o -5 2 2 374.52 399.42 22.79 o -4 2 2 2364.20 2317.60 46.41 o -3 2 2 3203.19 3222.00 56.40 o -2 2 2 507.02 510.27 21.12 o -1 2 2 161.48 145.68 10.26 o 0 2 2 913.45 869.40 31.75 o 1 2 2 150.40 157.97 8.18 o 2 2 2 501.27 484.61 19.57 o 3 2 2 3178.12 3208.09 58.19 o 4 2 2 2340.53 2381.77 47.84 o 5 2 2 374.04 422.79 22.35 o 6 2 2 284.03 331.33 24.25 o 7 2 2 69.51 154.15 37.69 o 8 2 2 232.52 211.70 89.21 o 9 2 2 3.96 -121.37 325.44 o -9 3 2 161.71 237.95 114.31 o -8 3 2 113.63 97.93 45.74 o -7 3 2 910.00 1015.84 52.58 o -6 3 2 172.54 195.52 26.32 o -5 3 2 3011.50 3140.11 65.95 o -4 3 2 1641.95 1595.54 38.69 o -3 3 2 978.12 994.33 30.79 o -2 3 2 5507.37 5514.71 107.98 o -1 3 2 3276.43 3391.08 112.66 o 0 3 2 384.82 408.41 29.52 o 1 3 2 3308.13 3529.24 71.05 o 2 3 2 5532.86 5541.77 99.89 o 3 3 2 965.80 993.21 29.87 o 4 3 2 1627.71 1550.75 37.92 o 5 3 2 3029.71 3213.95 71.95 o 6 3 2 168.41 189.44 41.80 o 7 3 2 913.43 994.59 68.86 o 8 3 2 114.32 70.12 56.28 o 9 3 2 164.73 263.63 167.40 o -9 4 2 13.91 26.83 103.81 o -8 4 2 593.58 576.57 60.15 o -7 4 2 55.16 72.57 43.30 o -6 4 2 312.15 325.30 28.51 o -5 4 2 565.83 576.69 29.42 o -4 4 2 1925.79 1938.42 50.57 o -3 4 2 2962.82 3036.83 63.56 o -2 4 2 1981.80 1922.32 46.60 o -1 4 2 729.79 810.75 30.76 o 0 4 2 12.61 -1.09 14.12 o 1 4 2 718.11 810.57 27.75 o 2 4 2 1972.68 1930.48 40.82 o 3 4 2 2955.78 2975.42 63.37 o 4 4 2 1917.28 1893.37 49.99 o 5 4 2 556.71 593.10 29.19 o 6 4 2 298.70 340.25 26.47 o 7 4 2 53.93 77.83 30.23 o 8 4 2 585.01 662.02 58.60 o 9 4 2 15.68 104.66 292.19 o -8 5 2 39.13 33.81 50.46 o -7 5 2 438.30 447.02 41.27 o -6 5 2 303.00 319.55 31.80 o -5 5 2 241.57 223.68 25.24 o -4 5 2 723.60 694.59 35.45 o -3 5 2 177.81 195.52 19.56 o -2 5 2 643.86 673.26 34.92 o -1 5 2 1937.58 1990.73 73.64 o 0 5 2 386.60 348.78 27.15 o 1 5 2 1928.70 1957.68 54.45 o 2 5 2 637.29 630.71 28.27 o 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