# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_1509257 _cell_angle_alpha 90.000 _cell_angle_beta 109.884 _cell_angle_gamma 90.000 _cell_length_a 23.6860 _cell_length_b 11.4639 _cell_length_c 13.8939 _exptl_crystal_F_000 1712.00 _reflns_d_resolution_high 0.7494 _cod_data_source_file znaxt2py.fcf _cod_data_source_block znaxt2py #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Zn(C6H6N5O2)2(C12H10N2)(H2O)2](C12H10N2)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 644.94 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 3543.74 4621.36 250.09 o 4 0 0 70010.80 91029.51 3211.18 o 6 0 0 37768.01 55908.83 1995.18 o 8 0 0 3468.53 4518.03 205.78 o 10 0 0 3727.35 3815.55 217.24 o 12 0 0 40403.08 62782.55 2270.08 o 14 0 0 538.18 356.26 76.24 o 16 0 0 100.04 651.35 101.96 o 18 0 0 3729.85 4154.28 351.45 o 20 0 0 8634.37 7392.24 541.44 o 22 0 0 9621.69 8135.39 593.91 o 24 0 0 6416.65 5337.51 514.96 o 26 0 0 2499.04 1803.62 322.93 o 28 0 0 4543.85 4500.13 535.33 o 1 1 0 15105.32 23099.98 576.49 o 3 1 0 12426.35 17068.42 431.78 o 5 1 0 225.92 318.25 28.18 o 7 1 0 321.49 441.40 65.43 o 9 1 0 1145.90 1813.87 84.05 o 11 1 0 12887.99 21356.18 575.21 o 13 1 0 2488.99 3884.21 145.61 o 15 1 0 1204.03 1809.36 108.30 o 17 1 0 1464.80 1931.00 144.10 o 19 1 0 693.52 405.19 126.96 o 21 1 0 866.11 1420.61 177.74 o 23 1 0 17.63 164.24 105.01 o 25 1 0 1997.64 3857.59 534.57 o 27 1 0 5.21 215.40 133.20 o 29 1 0 67.78 -44.82 202.21 o 0 2 0 3066.86 4549.61 152.92 o 2 2 0 116738.13 173585.23 3155.77 o 4 2 0 103114.02 154942.33 3780.68 o 6 2 0 32981.23 47576.89 1067.95 o 8 2 0 23344.39 33080.22 755.91 o 10 2 0 2761.86 3254.39 125.24 o 12 2 0 755.74 756.75 63.36 o 14 2 0 16726.65 22592.16 620.02 o 16 2 0 9066.17 9855.26 366.95 o 18 2 0 8427.39 8253.67 389.73 o 20 2 0 10953.60 10908.99 419.26 o 22 2 0 9646.38 8733.66 449.00 o 24 2 0 4412.40 3044.91 284.02 o 26 2 0 3016.79 2029.91 684.57 o 28 2 0 2384.71 1893.56 286.26 o 1 3 0 70399.33 108585.94 1986.33 o 3 3 0 34436.20 53446.81 989.59 o 5 3 0 14350.59 22071.06 572.15 o 7 3 0 6402.59 9008.76 261.29 o 9 3 0 458.54 811.23 60.49 o 11 3 0 88.18 242.88 39.25 o 13 3 0 339.47 869.35 92.93 o 15 3 0 318.82 289.58 72.81 o 17 3 0 100.85 47.41 55.65 o 19 3 0 1155.22 763.60 118.12 o 21 3 0 833.24 854.89 119.53 o 23 3 0 11.51 49.46 103.14 o 25 3 0 274.34 376.87 214.95 o 27 3 0 76.32 165.54 205.78 o 0 4 0 93982.73 148739.88 4194.82 o 2 4 0 37712.59 62222.59 1153.73 o 4 4 0 9379.73 14715.23 293.55 o 6 4 0 19846.90 30051.13 681.53 o 8 4 0 25285.59 36377.86 936.41 o 10 4 0 12594.08 17307.88 425.33 o 12 4 0 7911.34 9046.70 294.02 o 14 4 0 20156.56 24420.55 785.06 o 16 4 0 1598.57 1284.60 124.47 o 18 4 0 8862.80 8215.76 338.82 o 20 4 0 3253.33 2929.69 219.80 o 22 4 0 5060.31 4449.03 262.63 o 24 4 0 2289.94 1645.21 318.35 o 26 4 0 4905.14 5243.28 585.25 o 1 5 0 464.14 725.85 47.93 o 3 5 0 3578.30 5501.63 130.41 o 5 5 0 2729.52 4622.72 114.83 o 7 5 0 14952.95 23435.79 614.57 o 9 5 0 10305.33 15545.77 380.47 o 11 5 0 7.53 148.84 45.64 o 13 5 0 136.06 98.87 50.30 o 15 5 0 283.92 1062.13 120.05 o 17 5 0 1959.68 1549.85 167.02 o 19 5 0 1386.57 1237.64 155.49 o 21 5 0 3.79 362.51 118.66 o 23 5 0 5.00 81.89 108.19 o 25 5 0 61.30 312.23 208.33 o 0 6 0 9622.28 14167.42 519.18 o 2 6 0 9345.02 13776.02 313.08 o 4 6 0 25655.54 38530.33 736.21 o 6 6 0 32037.49 49474.20 1005.59 o 8 6 0 19648.72 27391.58 579.78 o 10 6 0 11379.53 13977.72 412.85 o 12 6 0 4056.49 4301.04 177.39 o 14 6 0 7674.82 7480.06 266.10 o 16 6 0 3687.87 3232.80 206.76 o 18 6 0 1925.31 1358.21 184.42 o 20 6 0 2363.61 1891.04 225.42 o 22 6 0 3013.99 3525.53 317.43 o 24 6 0 19.46 37.64 211.38 o 1 7 0 114.26 155.56 35.00 o 3 7 0 6329.28 10007.81 245.18 o 5 7 0 39.30 292.32 38.42 o 7 7 0 862.90 767.54 59.08 o 9 7 0 99.93 511.82 58.84 o 11 7 0 208.02 88.94 43.31 o 13 7 0 27.57 537.52 78.10 o 15 7 0 34.57 245.35 116.64 o 17 7 0 273.02 134.13 96.91 o 19 7 0 162.00 167.63 98.25 o 21 7 0 0.08 -27.32 101.31 o 23 7 0 21.10 162.85 131.67 o 25 7 0 256.62 229.72 218.51 o 0 8 0 5367.65 7250.16 307.59 o 2 8 0 10186.37 15615.65 365.48 o 4 8 0 5284.96 8086.46 214.00 o 6 8 0 3963.93 5934.09 189.17 o 8 8 0 13384.87 18750.56 472.39 o 10 8 0 9096.75 11468.38 319.70 o 12 8 0 2993.47 3589.97 224.91 o 14 8 0 12250.30 12965.34 492.01 o 16 8 0 11002.24 11599.30 712.58 o 18 8 0 3128.72 2731.64 274.77 o 20 8 0 742.58 780.51 160.67 o 22 8 0 973.95 1481.02 328.28 o 24 8 0 711.42 1099.18 308.16 o 1 9 0 4212.59 5922.30 176.81 o 3 9 0 163.77 369.41 53.49 o 5 9 0 528.38 408.13 79.69 o 7 9 0 2066.84 3663.95 217.75 o 9 9 0 852.29 2518.32 188.75 o 11 9 0 1635.27 3610.37 231.78 o 13 9 0 1141.43 398.38 97.24 o 15 9 0 18.46 302.20 115.76 o 17 9 0 771.70 1776.98 340.76 o 19 9 0 70.86 138.10 115.91 o 21 9 0 46.74 375.22 139.82 o 0 10 0 37660.00 49779.93 2186.91 o 2 10 0 1842.23 2256.43 164.31 o 4 10 0 5197.47 6703.87 293.44 o 6 10 0 6234.39 7565.43 323.74 o 8 10 0 3891.18 4353.51 253.55 o 10 10 0 3103.63 3738.22 242.34 o 12 10 0 9932.52 10875.87 444.61 o 14 10 0 2487.87 3062.08 238.77 o 16 10 0 1126.28 950.17 186.78 o 18 10 0 1824.10 2040.07 260.34 o 20 10 0 2335.61 2118.14 274.47 o 1 11 0 3.24 67.36 53.71 o 3 11 0 51.06 -63.37 63.37 o 5 11 0 1.73 13.29 68.07 o 7 11 0 95.62 88.15 139.87 o 9 11 0 1571.78 2959.94 225.23 o 11 11 0 205.55 -26.03 72.64 o 13 11 0 254.71 715.39 131.11 o 15 11 0 11.31 271.78 118.13 o 17 11 0 851.52 1339.23 216.06 o 2 12 0 3712.96 4017.00 308.75 o 4 12 0 3031.54 4087.96 273.82 o 6 12 0 1353.71 1503.32 168.53 o 8 12 0 2089.68 1802.51 214.68 o 10 12 0 2576.11 3165.96 384.38 o 12 12 0 1229.58 1382.79 221.48 o 14 12 0 1537.87 2692.21 806.56 o 16 12 0 1280.38 1877.98 354.51 o 3 13 0 145.00 51.66 209.34 o 5 13 0 316.30 57.68 117.72 o 7 13 0 29.50 6.51 101.09 o 9 13 0 274.66 179.68 102.50 o 11 13 0 38.90 81.26 103.23 o 13 13 0 117.86 750.79 271.49 o 4 14 0 94.73 4.58 186.93 o 6 14 0 869.18 879.17 201.51 o 8 14 0 872.00 884.79 200.24 o -29 1 1 1807.47 1840.87 248.10 o -27 1 1 1625.65 2319.94 388.38 o -25 1 1 698.03 937.13 486.69 o -23 1 1 2713.68 3548.92 285.75 o -21 1 1 7946.41 8974.71 719.21 o -19 1 1 469.14 970.27 110.44 o -17 1 1 409.90 516.37 100.32 o -15 1 1 7200.11 7148.95 234.97 o -13 1 1 7761.84 7989.70 250.72 o -11 1 1 7872.02 6341.93 200.78 o -9 1 1 21424.48 20535.18 545.11 o -7 1 1 2280.66 2171.72 84.30 o -5 1 1 1423.15 1522.13 61.72 o -3 1 1 2045.24 2241.76 81.01 o -1 1 1 36018.50 33815.63 948.55 o 1 1 1 23499.17 20799.96 519.25 o 3 1 1 4155.32 3165.20 98.95 o 5 1 1 475.93 313.82 29.21 o 7 1 1 14981.04 13279.08 346.39 o 9 1 1 8092.01 6843.81 183.90 o 11 1 1 14250.62 13421.85 380.85 o 13 1 1 5254.94 4905.04 174.12 o 15 1 1 5851.80 5314.59 226.48 o 17 1 1 700.13 699.75 140.80 o 19 1 1 3661.77 4055.99 434.99 o 21 1 1 11322.40 12123.28 568.33 o 23 1 1 1520.72 2166.44 233.61 o 25 1 1 1761.64 2493.07 268.86 o 27 1 1 2109.34 2762.68 299.72 o -28 2 1 29.13 -106.45 173.69 o -26 2 1 21.87 186.11 123.89 o -24 2 1 1229.57 1327.79 190.34 o -22 2 1 49.35 180.50 79.45 o -20 2 1 77.39 197.19 71.65 o -18 2 1 18.93 104.94 62.75 o -16 2 1 399.35 239.24 64.21 o -14 2 1 3.44 9.45 36.71 o -12 2 1 1711.03 2150.78 100.49 o -10 2 1 697.16 748.44 59.70 o -8 2 1 16786.81 16088.92 434.16 o -6 2 1 1632.62 1325.00 74.86 o -4 2 1 11190.78 10701.11 284.20 o -2 2 1 1634.71 1300.02 40.68 o 0 2 1 8495.64 9190.15 180.45 o 2 2 1 8350.41 7782.24 189.37 o 4 2 1 621.23 731.26 50.34 o 6 2 1 4112.71 3674.70 125.92 o 8 2 1 16666.33 17659.61 420.87 o 10 2 1 21.20 5.59 22.64 o 12 2 1 635.94 739.69 60.74 o 14 2 1 735.35 873.35 97.19 o 16 2 1 50.92 138.76 71.48 o 18 2 1 632.66 661.17 99.64 o 20 2 1 833.35 880.24 145.32 o 22 2 1 324.25 175.29 142.11 o 24 2 1 221.25 73.90 113.38 o 26 2 1 7.49 166.47 121.22 o 28 2 1 12.46 57.56 195.08 o -27 3 1 1969.47 2181.56 379.98 o -25 3 1 1511.26 1573.90 291.86 o -23 3 1 5674.75 6816.19 452.62 o -21 3 1 1129.61 1735.10 159.83 o -19 3 1 2160.78 2734.16 196.06 o -17 3 1 15290.16 15198.42 526.27 o -15 3 1 8085.28 8298.77 315.95 o -13 3 1 5113.18 4648.92 166.93 o -11 3 1 7109.51 6523.53 208.16 o -9 3 1 2855.74 2896.62 111.52 o -7 3 1 10533.60 9443.22 268.99 o -5 3 1 14895.74 13363.40 356.96 o -3 3 1 1222.70 949.99 42.51 o -1 3 1 7461.56 6405.69 148.15 o 1 3 1 25143.42 26117.98 493.88 o 3 3 1 2420.34 1947.92 59.11 o 5 3 1 692.03 486.03 35.04 o 7 3 1 9538.81 8880.40 261.55 o 9 3 1 6735.39 6223.16 203.69 o 11 3 1 2444.49 2001.12 138.03 o 13 3 1 13349.23 11871.36 356.15 o 15 3 1 14361.36 13110.28 464.08 o 17 3 1 8442.26 7400.10 384.23 o 19 3 1 7951.25 7570.09 322.62 o 21 3 1 4953.35 5238.78 261.91 o 23 3 1 2880.47 3289.17 366.99 o 25 3 1 3294.46 4199.26 344.28 o 27 3 1 2339.19 2670.96 380.49 o -26 4 1 335.26 737.03 242.45 o -24 4 1 107.29 203.92 117.12 o -22 4 1 38.48 111.26 219.02 o -20 4 1 4866.82 5319.03 258.26 o -18 4 1 7238.71 5688.71 389.28 o -16 4 1 1907.54 2714.13 172.93 o -14 4 1 2350.73 1919.26 138.24 o -12 4 1 465.84 307.41 49.18 o -10 4 1 3292.16 3107.77 122.45 o -8 4 1 4976.15 5046.70 170.45 o -6 4 1 24033.54 24429.77 741.37 o -4 4 1 7431.48 7689.19 177.22 o -2 4 1 2368.71 1904.24 66.74 o 0 4 1 47457.67 46787.05 952.54 o 2 4 1 18417.57 17402.60 341.46 o 4 4 1 678.19 825.77 40.83 o 6 4 1 44.19 7.91 23.88 o 8 4 1 925.59 716.16 67.59 o 10 4 1 632.80 793.62 76.19 o 12 4 1 235.23 273.87 53.52 o 14 4 1 1441.44 1250.09 104.46 o 16 4 1 4195.30 3739.38 332.97 o 18 4 1 3377.19 2765.63 301.18 o 20 4 1 410.99 295.26 86.00 o 22 4 1 350.83 402.40 101.06 o 24 4 1 12.12 145.05 240.67 o 26 4 1 930.36 945.36 276.07 o -27 5 1 1893.11 3690.77 498.66 o -25 5 1 3007.97 3226.05 309.13 o -23 5 1 93.51 182.27 118.02 o -21 5 1 3937.76 4822.65 350.59 o -19 5 1 7806.09 8725.58 456.59 o -17 5 1 7949.32 6242.66 281.90 o -15 5 1 10551.44 10958.50 403.69 o -13 5 1 1199.03 1318.91 118.99 o -11 5 1 6151.22 5832.12 239.68 o -9 5 1 3782.14 3433.71 141.95 o -7 5 1 66236.68 66267.43 1325.53 o -5 5 1 59.47 413.76 38.55 o -3 5 1 12983.34 11147.09 255.32 o -1 5 1 15673.75 13774.13 307.06 o 1 5 1 35629.27 33618.88 642.32 o 3 5 1 1230.45 679.84 42.96 o 5 5 1 2301.89 1696.23 62.74 o 7 5 1 9472.02 8601.06 228.22 o 9 5 1 28.53 168.11 68.81 o 11 5 1 5719.61 4605.25 178.97 o 13 5 1 21534.84 18840.19 538.85 o 15 5 1 76.46 219.64 60.27 o 17 5 1 7917.96 7113.51 308.14 o 19 5 1 2957.67 2662.41 196.73 o 21 5 1 4491.18 4584.84 467.22 o 23 5 1 310.71 362.07 136.13 o 25 5 1 1828.15 2825.89 429.38 o -26 6 1 19.04 105.46 130.92 o -24 6 1 0.29 -65.49 130.14 o -22 6 1 57.00 191.01 109.83 o -20 6 1 886.34 695.08 143.38 o -18 6 1 2501.81 3142.17 272.50 o -16 6 1 4789.94 3097.94 256.25 o -14 6 1 72.33 529.50 87.28 o -12 6 1 205.71 541.64 84.40 o -10 6 1 56.12 75.65 39.95 o -8 6 1 1084.90 1123.01 64.43 o -6 6 1 5152.87 5815.27 153.42 o -4 6 1 13115.09 13470.76 308.14 o -2 6 1 370.79 578.26 47.98 o 0 6 1 14605.59 14133.06 321.11 o 2 6 1 1842.57 2038.72 75.48 o 4 6 1 3206.62 3481.66 99.92 o 6 6 1 2844.63 3462.70 110.58 o 8 6 1 7564.27 8116.05 233.56 o 10 6 1 29.02 96.14 48.16 o 12 6 1 2237.09 2320.20 141.23 o 14 6 1 37.65 30.44 48.83 o 16 6 1 3139.61 3099.35 178.50 o 18 6 1 82.36 94.41 74.39 o 20 6 1 335.31 405.07 161.97 o 22 6 1 141.86 243.20 118.03 o 24 6 1 17.92 125.23 130.69 o -25 7 1 1855.35 1557.11 241.85 o -23 7 1 1214.66 1120.47 197.21 o -21 7 1 18.66 378.04 186.93 o -19 7 1 2809.24 2884.97 415.63 o -17 7 1 4932.63 5780.56 414.61 o -15 7 1 2568.06 3050.95 363.17 o -13 7 1 1149.96 1521.55 181.29 o -11 7 1 2484.38 3200.02 196.99 o -9 7 1 821.66 904.95 73.84 o -7 7 1 15728.79 14251.51 326.11 o -5 7 1 16361.61 14581.86 337.73 o -3 7 1 6853.54 6190.88 169.25 o -1 7 1 12002.79 9808.99 241.12 o 1 7 1 1280.04 1895.86 86.20 o 3 7 1 3789.23 3032.22 97.22 o 5 7 1 5762.38 4964.14 132.54 o 7 7 1 9245.76 7794.19 227.98 o 9 7 1 1913.89 1380.82 98.67 o 11 7 1 546.55 271.73 75.71 o 13 7 1 5481.53 4315.13 255.95 o 15 7 1 4981.85 4378.86 208.93 o 17 7 1 8131.55 6978.04 402.02 o 19 7 1 2499.54 2442.84 259.74 o 21 7 1 958.03 939.40 181.15 o 23 7 1 794.59 884.68 189.01 o 25 7 1 1730.42 2152.02 402.90 o -24 8 1 0.95 45.52 143.89 o -22 8 1 0.32 149.50 114.04 o -20 8 1 298.91 429.34 135.57 o -18 8 1 10.63 64.78 97.42 o -16 8 1 172.75 66.01 85.61 o -14 8 1 208.89 146.27 86.30 o -12 8 1 670.85 341.55 120.72 o -10 8 1 933.06 512.71 95.39 o -8 8 1 225.96 79.78 63.40 o -6 8 1 1499.45 1876.77 103.43 o -4 8 1 679.90 850.17 66.13 o -2 8 1 604.90 734.54 61.33 o 0 8 1 5232.23 5229.22 159.98 o 2 8 1 1892.70 2043.03 101.86 o 4 8 1 288.08 470.69 48.36 o 6 8 1 1461.90 1663.85 103.51 o 8 8 1 670.00 739.75 77.49 o 10 8 1 5151.69 5543.79 191.44 o 12 8 1 8616.34 7518.31 296.47 o 14 8 1 39.98 114.71 72.35 o 16 8 1 538.77 512.44 107.42 o 18 8 1 528.74 466.20 283.71 o 20 8 1 767.35 542.21 158.47 o 22 8 1 83.88 305.48 136.48 o 24 8 1 143.79 224.62 226.66 o -23 9 1 1424.66 1196.98 326.50 o -21 9 1 4643.95 4299.68 484.65 o -19 9 1 1059.46 1162.44 197.34 o -17 9 1 2945.17 3774.05 322.95 o -15 9 1 2509.28 2888.03 273.89 o -13 9 1 3365.16 3053.98 308.41 o -11 9 1 2687.61 3418.11 224.43 o -9 9 1 2547.93 2940.06 201.93 o -7 9 1 7646.78 7037.00 313.40 o -5 9 1 2868.28 2635.33 132.74 o -3 9 1 802.51 1132.13 81.20 o -1 9 1 4764.22 4011.73 136.68 o 1 9 1 2808.33 2545.08 113.83 o 3 9 1 3844.64 3624.22 144.48 o 5 9 1 4666.78 3739.83 174.84 o 7 9 1 2229.24 1703.74 110.83 o 9 9 1 35.17 89.32 56.21 o 11 9 1 6998.79 4702.02 268.34 o 13 9 1 3785.55 2833.52 217.40 o 15 9 1 4773.02 3979.01 261.66 o 17 9 1 2493.12 2253.46 254.89 o 19 9 1 2004.42 1937.36 253.66 o 21 9 1 2534.22 3223.69 331.24 o -20 10 1 55.08 129.31 159.43 o -18 10 1 151.84 162.86 129.89 o -16 10 1 63.78 83.02 103.04 o -14 10 1 486.27 362.33 120.11 o -12 10 1 13.74 183.35 85.27 o -10 10 1 1965.10 1410.11 171.25 o -8 10 1 7965.58 5970.97 281.15 o -6 10 1 299.46 173.72 71.81 o -4 10 1 1108.30 1249.61 108.46 o -2 10 1 588.29 533.42 69.45 o 0 10 1 3669.84 3431.92 140.32 o 2 10 1 249.64 136.38 58.63 o 4 10 1 6072.24 6335.24 242.10 o 6 10 1 0.67 112.60 85.43 o 8 10 1 555.85 454.49 142.90 o 10 10 1 1310.97 1301.36 150.05 o 12 10 1 1424.77 1617.77 203.51 o 14 10 1 1186.31 1451.19 163.81 o 16 10 1 170.91 278.33 105.53 o 18 10 1 34.90 16.23 113.19 o 20 10 1 24.09 323.96 150.55 o -19 11 1 1649.87 1335.01 309.18 o -17 11 1 770.79 567.14 161.96 o -15 11 1 2384.14 2469.09 295.42 o -13 11 1 1383.97 1860.52 236.56 o -11 11 1 1167.44 1848.61 183.67 o -9 11 1 1923.76 2011.37 185.17 o -7 11 1 20.45 17.03 70.36 o -5 11 1 1881.53 1899.96 172.80 o -3 11 1 6326.03 6416.52 351.36 o -1 11 1 4402.64 4336.51 228.61 o 1 11 1 4441.14 3542.93 220.86 o 3 11 1 2670.30 2482.08 186.90 o 5 11 1 2685.07 2255.97 263.53 o 7 11 1 6853.91 5484.24 360.88 o 9 11 1 5199.27 4010.34 258.43 o 11 11 1 1708.09 1253.12 155.48 o 13 11 1 101.36 11.23 92.61 o 15 11 1 602.79 462.44 128.17 o 17 11 1 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