data_2240101 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.9363 _cell_length_b 13.2370 _cell_length_c 16.4810 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file wm5074Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' [(CH3)2NH2]2Ni(SO4)2*8H2O in Pbca (Nr. 61,abc) Z=4 Messung 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.18 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, 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 72999.17 50393.81 1377.46 o 4 0 0 93.33 56.14 29.13 o 6 0 0 9052.91 7987.76 163.60 o 8 0 0 231.08 151.47 180.56 o 10 0 0 463.44 587.01 85.93 o 2 1 0 13364.04 11882.07 308.44 o 4 1 0 1304.64 1540.80 62.69 o 6 1 0 790.14 828.37 77.18 o 8 1 0 699.82 665.79 100.54 o 10 1 0 469.14 468.64 103.85 o 0 2 0 3035.70 3215.71 94.47 o 2 2 0 8416.03 7281.58 186.30 o 4 2 0 9075.27 7182.82 232.14 o 6 2 0 2654.95 2322.78 99.41 o 8 2 0 962.10 1095.95 105.23 o 10 2 0 598.73 826.76 104.04 o 2 3 0 149.68 -15.25 116.94 o 4 3 0 1127.08 1189.76 58.37 o 6 3 0 637.92 534.99 71.55 o 8 3 0 27.98 -123.94 202.92 o 10 3 0 202.27 111.10 84.13 o 0 4 0 19025.16 19913.32 469.00 o 2 4 0 8929.86 9173.87 239.62 o 4 4 0 14108.86 12218.22 333.96 o 6 4 0 1366.68 1113.46 87.48 o 8 4 0 4345.90 4024.72 154.41 o 10 4 0 1926.45 1675.75 126.92 o 2 5 0 6464.69 6421.13 212.45 o 4 5 0 7054.18 6044.27 179.89 o 6 5 0 6312.82 5822.27 189.98 o 8 5 0 1357.48 1358.83 109.51 o 10 5 0 92.85 242.43 74.92 o 0 6 0 751.92 588.69 51.63 o 2 6 0 4591.00 4332.79 116.69 o 4 6 0 2061.64 1875.80 88.55 o 6 6 0 19.92 -27.54 66.16 o 8 6 0 165.62 111.10 78.40 o 2 7 0 780.92 753.35 61.63 o 4 7 0 797.12 772.52 74.55 o 6 7 0 19.68 91.79 183.58 o 8 7 0 5.58 -30.52 145.56 o 0 8 0 1334.41 1463.78 84.98 o 2 8 0 2645.63 2490.85 103.65 o 4 8 0 4089.92 3878.36 135.95 o 6 8 0 3257.57 2942.05 138.28 o 8 8 0 1181.57 1146.14 110.77 o 2 9 0 124.83 108.42 70.68 o 4 9 0 1599.29 1540.54 101.06 o 6 9 0 373.99 344.43 83.89 o 8 9 0 1.86 -481.19 247.88 o 0 10 0 3055.80 2757.09 124.36 o 2 10 0 227.37 198.63 72.63 o 4 10 0 13.38 63.35 70.54 o 6 10 0 4236.58 4387.23 172.17 o 8 10 0 1844.65 1989.05 140.65 o 2 11 0 47.38 71.32 159.52 o 4 11 0 825.32 836.05 108.13 o 6 11 0 133.90 95.23 226.77 o 0 12 0 5471.33 5400.01 170.91 o 2 12 0 3380.79 3637.30 148.72 o 4 12 0 1659.60 1580.39 124.35 o 6 12 0 324.03 0.00 266.59 o 2 13 0 25.17 125.48 77.43 o 4 13 0 2.97 32.45 213.34 o 0 14 0 277.32 159.83 291.29 o 2 14 0 1465.82 1743.75 125.87 o 4 14 0 1104.61 1256.94 120.65 o 2 15 0 125.75 -142.98 237.27 o 1 1 1 1477.29 1535.26 23.88 o 2 1 1 433.65 549.75 46.61 o 3 1 1 157.46 170.66 24.03 o 4 1 1 3848.52 3935.03 234.96 o 5 1 1 6848.00 6105.61 455.36 o 6 1 1 415.04 406.72 44.79 o 7 1 1 4043.15 3737.65 309.13 o 8 1 1 44.32 -28.84 74.68 o 9 1 1 1296.26 1432.80 121.76 o 10 1 1 58.22 74.08 98.26 o 0 2 1 5081.06 5843.32 94.63 o 1 2 1 2109.52 2213.24 57.23 o 2 2 1 58.73 90.74 35.90 o 3 2 1 9785.84 9274.60 190.59 o 4 2 1 92.08 79.34 31.61 o 5 2 1 588.00 552.05 38.38 o 6 2 1 222.78 128.66 55.46 o 7 2 1 118.50 -34.21 102.89 o 8 2 1 1372.27 1192.83 75.38 o 9 2 1 415.01 456.67 142.17 o 10 2 1 496.77 439.47 93.49 o 1 3 1 53426.85 56272.72 1210.07 o 2 3 1 16915.48 18028.76 311.46 o 3 3 1 16654.01 16354.52 607.82 o 4 3 1 47.15 -39.08 44.85 o 5 3 1 1081.04 1028.72 69.02 o 6 3 1 237.35 259.56 43.38 o 7 3 1 179.29 197.76 66.12 o 8 3 1 236.16 168.35 78.59 o 9 3 1 34.83 -32.44 129.61 o 10 3 1 116.76 101.60 64.24 o 0 4 1 3806.51 4041.07 78.19 o 1 4 1 402.97 465.47 27.40 o 2 4 1 34.56 -61.05 54.95 o 3 4 1 514.69 449.18 29.96 o 4 4 1 8.51 -166.56 83.28 o 5 4 1 655.56 641.47 65.30 o 6 4 1 79.21 22.97 57.04 o 7 4 1 154.38 91.86 55.55 o 8 4 1 138.16 159.00 72.02 o 9 4 1 28.19 60.87 92.36 o 10 4 1 53.03 63.93 98.29 o 1 5 1 1665.07 1726.02 59.65 o 2 5 1 853.04 879.05 43.64 o 3 5 1 18948.20 19004.85 518.15 o 4 5 1 986.49 1083.57 129.52 o 5 5 1 4925.41 4970.50 154.50 o 6 5 1 175.95 245.52 121.88 o 7 5 1 701.98 778.54 57.81 o 8 5 1 4.62 -90.57 117.66 o 9 5 1 671.38 718.52 93.60 o 10 5 1 0.17 44.26 75.23 o 0 6 1 678.45 774.90 39.90 o 1 6 1 57.39 53.72 39.88 o 2 6 1 631.96 755.56 35.48 o 3 6 1 79.24 35.61 40.99 o 4 6 1 167.12 171.23 49.05 o 5 6 1 96.21 -20.92 69.02 o 6 6 1 2.67 -243.17 146.46 o 7 6 1 114.10 124.49 57.32 o 8 6 1 11.17 -6.88 113.31 o 9 6 1 24.35 -61.20 118.33 o 1 7 1 2733.14 2702.93 53.10 o 2 7 1 2372.59 2303.91 90.45 o 3 7 1 2365.77 2400.54 61.03 o 4 7 1 1768.74 1820.72 59.53 o 5 7 1 1700.40 1787.92 64.44 o 6 7 1 768.88 746.35 57.03 o 7 7 1 3320.03 3317.58 117.84 o 8 7 1 66.70 53.19 135.82 o 9 7 1 1889.43 1993.48 91.70 o 0 8 1 721.83 778.82 53.01 o 1 8 1 111.13 91.23 127.84 o 2 8 1 466.23 465.64 44.40 o 3 8 1 962.13 926.99 111.39 o 4 8 1 65.54 -63.58 118.12 o 5 8 1 4252.17 4290.44 154.82 o 6 8 1 60.59 39.06 155.07 o 7 8 1 1143.29 1143.57 73.53 o 8 8 1 223.27 296.30 58.10 o 9 8 1 134.64 190.51 98.28 o 1 9 1 5931.22 6088.70 98.10 o 2 9 1 41.87 -0.30 59.68 o 3 9 1 1889.00 1801.14 64.27 o 4 9 1 683.20 823.64 55.86 o 5 9 1 836.61 842.55 58.61 o 6 9 1 315.42 -25.43 140.96 o 7 9 1 445.26 331.40 65.13 o 8 9 1 0.03 -63.44 93.37 o 0 10 1 122.37 -115.99 155.60 o 1 10 1 212.06 152.75 105.69 o 2 10 1 84.89 -103.74 102.27 o 3 10 1 79.66 154.24 93.08 o 4 10 1 64.34 -45.87 134.05 o 5 10 1 339.05 377.68 53.00 o 6 10 1 0.26 23.79 58.21 o 7 10 1 0.05 21.93 87.56 o 8 10 1 56.13 48.39 143.21 o 1 11 1 2090.68 2118.72 73.17 o 2 11 1 205.56 109.87 103.02 o 3 11 1 515.81 511.91 57.89 o 4 11 1 0.52 50.29 55.68 o 5 11 1 2069.61 1952.80 94.34 o 6 11 1 1.74 -75.09 196.09 o 7 11 1 890.17 892.60 75.59 o 0 12 1 263.10 214.43 87.58 o 1 12 1 0.60 25.67 47.03 o 2 12 1 575.02 623.42 56.17 o 3 12 1 16.92 -216.32 136.38 o 4 12 1 160.52 235.06 144.65 o 5 12 1 386.72 259.20 63.08 o 6 12 1 30.94 94.78 89.00 o 1 13 1 26.10 92.87 76.22 o 2 13 1 0.04 -76.49 71.50 o 3 13 1 203.06 42.13 80.58 o 4 13 1 356.20 394.14 71.59 o 5 13 1 950.77 957.25 76.02 o 0 14 1 216.67 -16.99 127.15 o 1 14 1 64.34 -89.01 96.25 o 2 14 1 232.07 163.79 131.42 o 3 14 1 44.42 103.87 97.09 o 4 14 1 32.54 -47.42 94.98 o 1 15 1 997.75 864.09 79.78 o 2 15 1 147.92 30.38 87.90 o 3 15 1 2069.07 2076.90 96.10 o 0 0 2 47485.65 51196.72 981.62 o 1 0 2 993.12 1085.61 42.31 o 2 0 2 11119.94 10372.91 470.43 o 3 0 2 2633.26 2567.95 42.17 o 4 0 2 2647.69 2358.50 50.83 o 5 0 2 851.73 787.47 79.75 o 6 0 2 3017.19 2622.30 85.59 o 7 0 2 310.93 246.51 43.22 o 8 0 2 743.57 732.94 65.91 o 9 0 2 61.34 -87.91 81.90 o 10 0 2 95.75 42.47 90.03 o 1 1 2 7741.46 8325.54 131.56 o 2 1 2 138.40 88.28 30.97 o 3 1 2 1505.44 1456.28 72.33 o 4 1 2 235.68 242.03 27.07 o 5 1 2 30.84 -13.34 52.11 o 6 1 2 8.32 -53.48 61.04 o 7 1 2 193.71 -8.66 78.38 o 8 1 2 14.30 41.35 53.84 o 9 1 2 697.86 707.13 167.38 o 10 1 2 0.03 -28.57 95.06 o 0 2 2 10954.25 12644.69 364.21 o 1 2 2 22.28 1.71 25.65 o 2 2 2 6139.59 5990.44 161.12 o 3 2 2 715.17 590.77 42.93 o 4 2 2 9056.54 8497.41 226.33 o 5 2 2 7.69 -72.34 82.32 o 6 2 2 4885.86 4256.21 234.02 o 7 2 2 234.16 180.02 58.50 o 8 2 2 830.58 894.65 59.40 o 9 2 2 2.55 -45.52 67.41 o 10 2 2 655.56 675.22 78.91 o 1 3 2 2674.15 2784.46 51.93 o 2 3 2 5741.79 5935.68 160.98 o 3 3 2 10009.68 10654.49 162.87 o 4 3 2 1812.01 2012.74 60.21 o 5 3 2 209.86 146.00 50.40 o 6 3 2 363.81 384.24 63.36 o 7 3 2 23.64 -33.94 58.34 o 8 3 2 40.50 -149.65 132.31 o 9 3 2 105.68 -155.72 134.58 o 10 3 2 159.85 4.12 98.72 o 0 4 2 747.22 668.39 35.77 o 1 4 2 396.62 323.48 27.84 o 2 4 2 5786.90 5938.65 205.58 o 3 4 2 103.45 80.22 32.43 o 4 4 2 4335.09 4325.67 74.78 o 5 4 2 311.29 218.74 68.41 o 6 4 2 2152.79 2170.09 70.37 o 7 4 2 495.25 523.71 54.26 o 8 4 2 1950.01 1963.90 77.86 o 9 4 2 18.81 23.74 71.84 o 10 4 2 770.51 974.45 77.96 o 1 5 2 1828.57 1836.31 44.41 o 2 5 2 281.38 272.36 29.57 o 3 5 2 347.70 326.66 31.55 o 4 5 2 2718.93 2835.09 63.12 o 5 5 2 301.14 315.00 43.51 o 6 5 2 277.70 206.39 104.63 o 7 5 2 1300.08 1276.41 67.92 o 8 5 2 0.01 -25.30 63.80 o 9 5 2 1088.02 1016.46 78.40 o 10 5 2 0.82 -88.54 109.12 o 0 6 2 1814.48 1554.28 76.56 o 1 6 2 446.56 446.49 115.88 o 2 6 2 12521.03 13083.16 244.09 o 3 6 2 7155.30 7040.35 305.56 o 4 6 2 4877.07 4689.52 196.26 o 5 6 2 4075.96 4021.99 84.26 o 6 6 2 303.36 226.97 64.97 o 7 6 2 111.25 73.11 72.06 o 8 6 2 991.46 1021.69 160.69 o 9 6 2 22.01 -286.61 153.06 o 1 7 2 1033.13 1127.62 42.55 o 2 7 2 634.53 686.59 71.88 o 3 7 2 2586.70 2719.00 92.11 o 4 7 2 925.23 999.02 52.45 o 5 7 2 66.75 15.53 106.57 o 6 7 2 191.55 161.05 61.76 o 7 7 2 566.76 612.73 57.51 o 8 7 2 0.12 -92.81 187.55 o 9 7 2 5.39 -218.87 151.01 o 0 8 2 3044.71 3183.03 80.75 o 1 8 2 3.92 -0.38 56.42 o 2 8 2 1840.23 1697.86 58.70 o 3 8 2 958.95 1051.10 51.55 o 4 8 2 1555.85 1645.25 66.52 o 5 8 2 640.37 543.27 57.33 o 6 8 2 1498.74 1490.72 71.01 o 7 8 2 0.01 -11.25 148.05 o 8 8 2 648.84 741.32 69.40 o 9 8 2 62.06 49.61 142.84 o 1 9 2 346.90 428.64 44.56 o 2 9 2 9.53 -26.33 113.80 o 3 9 2 280.53 199.64 64.26 o 4 9 2 622.85 622.99 70.00 o 5 9 2 63.03 -109.46 58.58 o 6 9 2 96.75 -51.15 87.31 o 7 9 2 25.95 -79.12 92.71 o 8 9 2 7.34 -0.18 132.04 o 0 10 2 6441.45 6050.84 158.09 o 1 10 2 258.50 72.41 183.57 o 2 10 2 710.96 670.48 168.10 o 3 10 2 2198.12 2081.96 73.26 o 4 10 2 204.28 58.21 79.12 o 5 10 2 1917.13 1778.75 107.26 o 6 10 2 2042.61 2180.52 156.12 o 7 10 2 256.08 457.15 110.11 o 8 10 2 1019.08 1148.12 99.72 o 1 11 2 963.39 954.42 70.09 o 2 11 2 0.09 56.72 110.71 o 3 11 2 2459.16 2327.53 79.74 o 4 11 2 91.65 -9.03 147.67 o 5 11 2 32.47 -82.93 135.54 o 6 11 2 45.81 -35.47 134.96 o 7 11 2 444.13 536.95 68.21 o 0 12 2 2145.80 2212.15 210.54 o 1 12 2 0.52 42.44 71.07 o 2 12 2 1833.17 1796.94 93.65 o 3 12 2 233.96 251.78 55.22 o 4 12 2 1813.71 1835.23 84.49 o 5 12 2 312.18 388.77 89.31 o 6 12 2 512.37 521.78 68.52 o 1 13 2 428.14 325.11 147.71 o 2 13 2 0.76 -152.14 144.89 o 3 13 2 58.83 -23.20 90.25 o 4 13 2 0.43 42.51 87.73 o 5 13 2 0.00 57.29 72.87 o 0 14 2 810.15 786.17 124.17 o 1 14 2 7.66 -152.53 130.30 o 2 14 2 1209.40 1309.44 79.26 o 3 14 2 27.30 -59.31 81.11 o 4 14 2 1100.47 1278.10 79.39 o 1 15 2 528.39 472.36 85.06 o 2 15 2 97.55 54.70 104.98 o 3 15 2 236.96 170.48 143.07 o 1 1 3 29783.86 30189.18 524.44 o 2 1 3 1930.39 1818.50 33.81 o 3 1 3 341.24 226.94 25.08 o 4 1 3 172.39 275.62 29.22 o 5 1 3 5464.76 4854.20 101.06 o 6 1 3 557.38 659.16 115.52 o 7 1 3 2650.54 2457.99 77.98 o 8 1 3 0.75 23.28 87.58 o 9 1 3 469.11 473.25 85.08 o 10 1 3 3.19 -30.46 142.07 o 0 2 3 14365.47 15934.67 264.25 o 1 2 3 484.45 513.71 24.85 o 2 2 3 12461.13 13332.06 195.15 o 3 2 3 51.51 22.77 33.88 o 4 2 3 1058.90 1012.39 36.57 o 5 2 3 1163.71 1141.05 45.35 o 6 2 3 1612.02 1582.34 118.58 o 7 2 3 1977.03 1741.88 136.56 o 8 2 3 2058.14 1944.11 76.31 o 9 2 3 21.94 58.59 92.02 o 10 2 3 644.54 761.34 76.43 o 1 3 3 750.83 857.72 30.17 o 2 3 3 6669.22 6391.47 136.64 o 3 3 3 2025.07 1888.99 82.63 o 4 3 3 4885.74 4458.92 162.38 o 5 3 3 3789.76 3601.79 123.00 o 6 3 3 1026.70 1048.37 91.31 o 7 3 3 3187.40 3180.81 124.76 o 8 3 3 199.47 175.38 66.47 o 9 3 3 1248.05 1371.43 141.92 o 10 3 3 20.76 -8.15 88.98 o 0 4 3 342.42 390.57 33.04 o 1 4 3 16241.11 18139.94 284.82 o 2 4 3 0.45 -13.22 40.56 o 3 4 3 1941.82 2213.34 46.68 o 4 4 3 21.15 50.72 32.26 o 5 4 3 642.05 550.52 45.79 o 6 4 3 15.61 35.41 59.34 o 7 4 3 367.77 346.01 51.09 o 8 4 3 33.61 17.53 140.71 o 9 4 3 8.61 -97.96 90.37 o 10 4 3 109.38 85.74 102.17 o 1 5 3 74.89 -99.67 83.24 o 2 5 3 0.14 -84.47 55.05 o 3 5 3 28958.54 31502.79 744.02 o 4 5 3 1652.19 1655.46 70.22 o 5 5 3 1065.52 1092.79 54.43 o 6 5 3 680.10 609.42 62.08 o 7 5 3 136.89 92.15 62.47 o 8 5 3 3.78 -97.46 115.64 o 9 5 3 1537.80 1749.62 169.75 o 0 6 3 2910.15 3077.58 71.04 o 1 6 3 2592.95 2832.72 53.66 o 2 6 3 369.26 350.66 33.53 o 3 6 3 123.50 53.79 53.89 o 4 6 3 68.66 73.41 83.37 o 5 6 3 421.28 383.52 73.61 o 6 6 3 42.98 85.39 66.47 o 7 6 3 302.15 326.05 106.52 o 8 6 3 127.31 80.86 77.57 o 9 6 3 2.04 57.99 142.99 o 1 7 3 8797.94 8949.34 153.34 o 2 7 3 1180.00 1216.54 49.51 o 3 7 3 4046.39 3896.95 75.58 o 4 7 3 3829.32 3847.41 116.24 o 5 7 3 1374.48 1435.23 79.94 o 6 7 3 2519.23 2645.22 184.83 o 7 7 3 1087.74 1259.71 67.92 o 8 7 3 189.40 42.22 96.25 o 9 7 3 397.75 585.82 115.76 o 0 8 3 1786.77 1944.33 69.90 o 1 8 3 483.19 516.12 44.51 o 2 8 3 1070.39 1120.50 53.48 o 3 8 3 420.62 280.09 179.95 o 4 8 3 52.44 -33.32 66.69 o 5 8 3 473.36 576.60 216.05 o 6 8 3 149.38 130.65 88.64 o 7 8 3 80.50 4.33 73.34 o 8 8 3 388.98 245.66 80.79 o 9 8 3 56.04 -47.08 73.21 o 1 9 3 7952.98 7649.89 205.72 o 2 9 3 24.21 25.07 50.61 o 3 9 3 1010.26 969.21 68.95 o 4 9 3 1895.54 2024.12 220.91 o 5 9 3 4007.65 3965.31 94.54 o 6 9 3 765.25 704.52 63.65 o 7 9 3 1625.84 1724.67 85.79 o 8 9 3 13.92 -9.20 95.90 o 0 10 3 1007.32 1013.30 68.75 o 1 10 3 9.04 -51.81 113.66 o 2 10 3 770.15 849.36 56.39 o 3 10 3 47.54 48.85 92.97 o 4 10 3 18.38 -68.89 122.55 o 5 10 3 184.23 105.08 78.32 o 6 10 3 129.30 155.59 90.37 o 7 10 3 2.96 13.45 73.56 o 8 10 3 73.84 60.55 62.08 o 1 11 3 2259.49 2163.85 95.88 o 2 11 3 37.31 -55.38 90.77 o 3 11 3 800.19 759.85 61.76 o 4 11 3 2.81 68.27 81.94 o 5 11 3 1150.68 1124.78 74.88 o 6 11 3 17.07 30.26 138.34 o 7 11 3 559.31 573.23 72.92 o 0 12 3 2344.99 2204.83 94.16 o 1 12 3 0.01 -175.61 139.05 o 2 12 3 788.70 844.42 60.08 o 3 12 3 98.35 36.31 80.66 o 4 12 3 10.30 -128.54 133.85 o 5 12 3 1.66 -65.03 141.42 o 6 12 3 16.71 -20.92 125.10 o 1 13 3 1574.73 1637.33 115.16 o 2 13 3 73.84 51.79 63.76 o 3 13 3 1135.28 1052.95 106.86 o 4 13 3 687.56 695.13 70.99 o 5 13 3 363.92 264.42 159.13 o 0 14 3 415.76 430.37 76.56 o 1 14 3 57.92 -29.76 103.32 o 2 14 3 439.75 286.51 180.22 o 3 14 3 0.42 136.05 63.52 o 4 14 3 54.20 -108.63 171.61 o 1 15 3 46.01 15.21 81.64 o 2 15 3 98.28 102.56 195.43 o 0 0 4 5126.20 5395.79 111.73 o 1 0 4 889.12 991.25 35.82 o 2 0 4 8691.18 8603.39 193.57 o 3 0 4 434.75 401.41 37.49 o 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