#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:30:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181058 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/38/2213882.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2213882_Fobs loop_ _publ_author_name 'Liu, Ju-Tao' 'Fan, Sheng-Di' 'Ng, Seik Weng' _publ_section_title ; Diaquabis[5-(pyrazin-2-yl)-5H-tetrazolato-\k^2^N,N']copper(II) monohydrate ; _journal_coeditor_code LH2383 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1651 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.757 _cell_angle_gamma 90.000 _cell_length_a 13.0454 _cell_length_b 7.3408 _cell_length_c 16.8687 _exptl_crystal_F_000 836.00 _reflns_d_resolution_high 0.8017 _cod_data_source_file lh2383Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.66 _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 27159.66 26940.99 739.95 o 4 0 0 1062.20 1318.94 42.33 o 6 0 0 8474.85 9182.79 479.27 o 8 0 0 458.01 397.98 13.20 o 10 0 0 3453.46 3417.17 64.42 o 12 0 0 1875.31 1822.92 74.30 o 14 0 0 932.82 950.83 50.91 o 1 1 0 3883.01 4057.90 81.05 o 3 1 0 16751.42 17595.19 253.81 o 5 1 0 2708.71 2563.60 53.48 o 7 1 0 3853.76 3825.79 58.72 o 9 1 0 4177.40 4275.78 66.61 o 11 1 0 3805.93 3769.48 55.64 o 13 1 0 1509.53 1390.07 44.73 o 15 1 0 19.70 32.40 13.19 o 0 2 0 421.21 444.24 13.67 o 2 2 0 3208.17 3097.25 41.68 o 4 2 0 5191.95 5223.66 99.73 o 6 2 0 7382.43 7226.21 105.45 o 8 2 0 6629.07 6860.38 133.35 o 10 2 0 815.14 813.65 25.51 o 12 2 0 99.43 123.58 16.32 o 14 2 0 1388.51 1422.70 69.79 o 1 3 0 863.61 832.99 16.06 o 3 3 0 14289.34 15846.30 223.87 o 5 3 0 14196.61 14448.51 183.53 o 7 3 0 5418.53 5324.15 181.02 o 9 3 0 493.76 479.58 18.78 o 11 3 0 946.24 970.12 35.56 o 13 3 0 1456.62 1378.90 157.60 o 15 3 0 261.47 250.83 31.89 o 0 4 0 2247.90 2020.94 39.28 o 2 4 0 1557.16 1321.53 27.15 o 4 4 0 8192.06 8333.93 152.28 o 6 4 0 6577.79 6655.39 150.86 o 8 4 0 2555.15 2585.95 60.90 o 10 4 0 3617.36 3342.12 174.44 o 12 4 0 487.33 477.67 31.78 o 14 4 0 117.27 149.16 18.24 o 1 5 0 2565.23 2443.09 45.72 o 3 5 0 5481.82 5355.46 121.74 o 5 5 0 1898.27 1855.69 51.35 o 7 5 0 256.45 243.09 13.97 o 9 5 0 1649.72 1705.44 104.26 o 11 5 0 917.18 947.73 100.50 o 13 5 0 521.29 485.55 64.46 o 0 6 0 4234.75 4022.78 92.73 o 2 6 0 5458.23 5449.81 85.19 o 4 6 0 1389.03 1489.31 54.40 o 6 6 0 792.76 848.86 34.50 o 8 6 0 2176.20 2029.97 83.48 o 10 6 0 572.53 529.38 27.79 o 12 6 0 444.54 448.00 26.86 o 1 7 0 2529.35 2488.60 46.08 o 3 7 0 1767.22 1665.16 41.02 o 5 7 0 2235.77 2362.11 68.86 o 7 7 0 519.07 502.69 35.50 o 9 7 0 361.14 357.86 24.98 o 0 8 0 1398.12 1315.37 64.79 o 2 8 0 682.21 653.32 24.40 o 4 8 0 30.08 13.40 13.52 o 6 8 0 481.98 489.46 38.76 o 1 9 0 1047.85 1102.25 44.16 o -15 1 1 46.77 39.31 13.27 o -13 1 1 141.14 152.56 22.85 o -11 1 1 492.05 480.74 14.99 o -9 1 1 2834.58 3098.20 45.15 o -7 1 1 1.59 0.46 3.45 o -5 1 1 18.52 19.73 3.22 o -3 1 1 2607.64 2440.52 51.67 o -1 1 1 5679.13 6225.19 141.55 o 1 1 1 932.70 1018.95 22.10 o 3 1 1 62.44 37.95 3.91 o 5 1 1 547.70 501.66 12.40 o 7 1 1 195.01 167.98 8.34 o 9 1 1 122.92 131.20 8.03 o 11 1 1 69.66 79.68 11.70 o 13 1 1 34.56 23.87 9.18 o 15 1 1 150.16 131.85 17.10 o -14 2 1 45.34 57.87 15.12 o -12 2 1 249.91 246.82 24.81 o -10 2 1 580.45 577.41 18.90 o -8 2 1 96.83 131.45 9.59 o -6 2 1 43.24 26.02 5.35 o -4 2 1 486.27 435.78 10.32 o -2 2 1 30815.30 31804.56 451.11 o 0 2 1 3792.09 3965.68 52.22 o 2 2 1 2244.45 2354.98 35.96 o 4 2 1 32.87 38.35 3.81 o 6 2 1 70.59 71.44 5.22 o 8 2 1 1211.85 1127.10 74.65 o 10 2 1 164.18 158.07 12.30 o 12 2 1 105.38 112.81 14.85 o 14 2 1 16.54 40.62 21.52 o -15 3 1 7.47 13.61 12.09 o -13 3 1 4.69 -4.53 11.53 o -11 3 1 17.33 4.63 10.41 o -9 3 1 314.27 330.94 29.60 o -7 3 1 574.59 609.29 17.08 o -5 3 1 245.27 303.27 9.97 o -3 3 1 4991.20 5858.25 77.56 o -1 3 1 39.94 24.98 5.28 o 1 3 1 4160.28 4591.29 113.09 o 3 3 1 1881.87 1955.39 32.14 o 5 3 1 533.68 529.83 12.69 o 7 3 1 4.14 -5.42 5.42 o 9 3 1 1070.47 1010.12 28.88 o 11 3 1 651.97 653.88 29.07 o 13 3 1 1042.50 1044.53 37.55 o -14 4 1 99.30 90.21 15.48 o -12 4 1 610.73 559.12 59.74 o -10 4 1 472.43 440.14 18.33 o -8 4 1 210.70 232.75 16.80 o -6 4 1 26.73 40.00 5.66 o -4 4 1 732.87 775.55 15.90 o -2 4 1 283.82 361.98 10.01 o 0 4 1 0.39 -1.34 3.00 o 2 4 1 359.48 408.64 10.30 o 4 4 1 21.70 16.12 4.88 o 6 4 1 179.83 220.37 12.12 o 8 4 1 358.79 396.13 16.56 o 10 4 1 878.43 776.94 30.02 o 12 4 1 295.42 297.13 20.73 o 14 4 1 26.20 25.08 12.59 o -13 5 1 45.60 52.91 14.14 o -11 5 1 44.10 20.98 11.66 o -9 5 1 50.72 42.76 11.71 o -7 5 1 196.16 220.11 18.67 o -5 5 1 428.58 464.20 16.75 o -3 5 1 344.87 352.55 11.24 o -1 5 1 1261.38 1217.98 22.16 o 1 5 1 2270.19 2572.48 38.89 o 3 5 1 118.92 119.48 8.52 o 5 5 1 286.02 310.19 14.60 o 7 5 1 94.28 103.57 15.12 o 9 5 1 613.69 603.78 48.91 o 11 5 1 107.04 113.41 32.93 o 13 5 1 171.50 192.04 20.55 o -12 6 1 54.17 35.74 21.27 o -10 6 1 4.89 0.28 11.06 o -8 6 1 377.29 385.14 39.04 o -6 6 1 69.86 73.89 10.68 o -4 6 1 807.36 784.46 24.90 o -2 6 1 103.67 116.33 8.60 o 0 6 1 110.03 97.81 12.69 o 2 6 1 912.60 937.70 22.59 o 4 6 1 3017.20 3001.40 60.74 o 6 6 1 231.69 247.83 17.46 o 8 6 1 233.28 182.98 33.50 o 10 6 1 72.46 66.15 18.63 o -9 7 1 0.64 -1.36 12.47 o -7 7 1 52.38 25.52 12.53 o -5 7 1 432.19 410.57 27.16 o -3 7 1 263.78 254.93 23.95 o -1 7 1 149.98 166.82 15.95 o 1 7 1 534.10 528.58 20.88 o 3 7 1 155.39 136.13 31.78 o 5 7 1 79.41 103.48 16.23 o 7 7 1 7.04 4.17 11.25 o 9 7 1 218.27 197.60 22.85 o -6 8 1 154.77 138.51 27.89 o -4 8 1 587.99 590.04 28.94 o -2 8 1 204.93 189.01 16.12 o 0 8 1 13.28 -0.44 10.05 o 2 8 1 1370.43 1305.34 44.58 o 4 8 1 1181.86 1111.83 41.06 o 6 8 1 38.37 59.20 15.78 o -1 9 1 42.20 40.33 16.92 o 1 9 1 2.26 -20.02 20.02 o -16 0 2 1077.43 1132.81 59.99 o -14 0 2 1272.50 1282.12 59.99 o -12 0 2 1729.54 1769.43 49.49 o -10 0 2 2508.73 2312.86 46.02 o -8 0 2 8472.34 8737.43 147.27 o -6 0 2 13631.18 13678.85 337.51 o -4 0 2 291.71 300.31 11.44 o -2 0 2 44739.24 46803.95 1295.85 o 0 0 2 45328.46 46779.28 1299.06 o 2 0 2 787.67 830.93 19.55 o 4 0 2 2404.15 2335.21 51.16 o 6 0 2 3001.64 4231.96 89.32 o 8 0 2 297.99 260.19 13.38 o 10 0 2 11733.25 11820.80 345.09 o 12 0 2 1960.27 1906.53 53.31 o 14 0 2 152.62 211.66 28.60 o -15 1 2 376.81 378.27 36.11 o -13 1 2 1120.73 1129.19 30.98 o -11 1 2 430.87 444.45 14.42 o -9 1 2 3071.43 3072.34 45.13 o -7 1 2 4423.68 4303.27 58.60 o -5 1 2 849.84 687.28 12.03 o -3 1 2 18811.53 19781.36 276.76 o -1 1 2 6703.32 6673.55 94.85 o 1 1 2 10398.06 10197.87 242.72 o 3 1 2 18076.99 18756.97 302.28 o 5 1 2 2800.81 2929.98 50.89 o 7 1 2 5353.88 5392.53 91.71 o 9 1 2 2840.65 3008.76 57.43 o 11 1 2 3770.99 3688.42 69.32 o 13 1 2 1895.91 1764.93 42.83 o 15 1 2 44.43 55.25 14.91 o -14 2 2 386.12 382.02 24.50 o -12 2 2 19.76 20.74 10.87 o -10 2 2 2219.45 2031.07 128.94 o -8 2 2 3319.11 3396.54 48.15 o -6 2 2 11850.91 12049.71 154.36 o -4 2 2 12693.60 12727.11 161.49 o -2 2 2 244.96 128.62 8.11 o 0 2 2 11264.36 11194.76 203.92 o 2 2 2 3853.59 3639.71 61.54 o 4 2 2 8674.40 8415.28 137.96 o 6 2 2 11623.20 11891.88 169.76 o 8 2 2 6460.29 6473.08 113.42 o 10 2 2 2440.64 2475.18 71.40 o 12 2 2 384.32 394.67 17.03 o 14 2 2 1333.43 1330.62 45.85 o -15 3 2 155.47 159.41 54.35 o -13 3 2 2077.08 2147.88 63.13 o -11 3 2 4830.67 4688.76 175.01 o -9 3 2 2369.17 2487.48 64.21 o -7 3 2 1189.34 1166.32 38.51 o -5 3 2 6962.01 7297.52 95.98 o -3 3 2 17885.08 18553.40 303.40 o -1 3 2 6209.00 5821.29 69.59 o 1 3 2 3434.93 3196.29 43.93 o 3 3 2 17432.83 18009.84 256.51 o 5 3 2 20358.52 21820.02 326.04 o 7 3 2 2696.30 2553.41 109.02 o 9 3 2 45.38 41.03 8.26 o 11 3 2 234.15 246.83 32.96 o 13 3 2 445.37 444.65 24.04 o -14 4 2 395.88 366.52 20.23 o -12 4 2 2549.80 2557.00 71.68 o -10 4 2 1044.42 1050.34 48.59 o -8 4 2 2216.51 2318.16 130.57 o -6 4 2 6006.66 6203.58 93.89 o -4 4 2 472.24 355.02 10.67 o -2 4 2 4035.15 3757.70 52.61 o 0 4 2 13102.08 13232.51 169.12 o 2 4 2 3972.69 3813.00 93.03 o 4 4 2 1350.23 1369.19 25.58 o 6 4 2 5211.43 5051.82 91.88 o 8 4 2 5640.33 5489.25 193.89 o 10 4 2 450.35 433.74 18.65 o 12 4 2 82.57 86.82 15.04 o -13 5 2 184.14 176.08 18.97 o -11 5 2 1602.41 1493.00 47.79 o -9 5 2 1156.21 1154.61 105.15 o -7 5 2 38.13 53.55 15.32 o -5 5 2 2481.40 2500.48 55.41 o -3 5 2 8417.48 8284.76 110.23 o -1 5 2 964.37 886.81 17.90 o 1 5 2 942.12 853.52 17.20 o 3 5 2 4094.56 4049.49 75.49 o 5 5 2 1034.62 1011.48 35.42 o 7 5 2 2842.83 2820.01 70.87 o 9 5 2 3113.00 3311.27 67.89 o 11 5 2 1220.50 1177.17 67.90 o -12 6 2 528.70 521.39 28.40 o -10 6 2 340.31 254.87 20.78 o -8 6 2 1151.83 1143.54 39.85 o -6 6 2 1526.60 1470.16 35.92 o -4 6 2 1289.33 1316.35 25.54 o -2 6 2 1494.00 1522.88 27.68 o 0 6 2 5703.47 5722.73 102.05 o 2 6 2 5775.99 5788.62 128.30 o 4 6 2 642.49 685.55 22.50 o 6 6 2 994.13 999.39 29.18 o 8 6 2 1059.20 1112.58 41.61 o 10 6 2 301.28 309.89 22.96 o -9 7 2 427.11 456.08 31.43 o -7 7 2 3039.99 2964.24 110.94 o -5 7 2 5315.52 5356.50 104.15 o -3 7 2 1116.26 1181.87 32.38 o -1 7 2 2162.70 2213.58 42.37 o 1 7 2 507.92 560.67 21.65 o 3 7 2 221.56 230.41 37.22 o 5 7 2 2090.06 2115.83 171.15 o 7 7 2 252.11 249.64 30.54 o 9 7 2 834.66 905.55 37.85 o -6 8 2 196.71 197.79 28.67 o -4 8 2 408.15 471.62 22.00 o -2 8 2 1146.10 1240.41 45.06 o 0 8 2 762.01 824.96 33.73 o 2 8 2 2382.81 2331.38 66.01 o 4 8 2 962.13 994.78 38.61 o 6 8 2 353.09 384.48 52.52 o -1 9 2 1209.83 1250.98 47.50 o 1 9 2 862.01 883.02 74.90 o -15 1 3 200.29 190.14 28.46 o -13 1 3 489.09 519.98 26.68 o -11 1 3 656.75 610.62 17.36 o -9 1 3 1396.68 1408.03 27.43 o -7 1 3 21.58 18.36 3.42 o -5 1 3 62.36 72.01 4.85 o -3 1 3 58106.05 62060.17 868.60 o -1 1 3 16892.05 17519.83 454.58 o 1 1 3 10260.84 10790.88 175.08 o 3 1 3 6112.49 6284.60 154.00 o 5 1 3 96.87 133.28 7.48 o 7 1 3 930.59 1031.05 28.80 o 9 1 3 106.55 127.40 10.29 o 11 1 3 26.97 38.47 7.91 o 13 1 3 153.15 159.56 18.73 o 15 1 3 4.82 -3.22 12.19 o -14 2 3 543.83 555.03 29.35 o -12 2 3 135.21 155.56 53.84 o -10 2 3 725.34 706.28 17.97 o -8 2 3 1347.92 1357.75 22.59 o -6 2 3 1.79 3.10 4.61 o -4 2 3 352.44 403.72 9.08 o -2 2 3 1585.38 1635.48 24.03 o 0 2 3 623.86 580.11 14.16 o 2 2 3 55.91 97.78 7.04 o 4 2 3 322.40 293.20 13.42 o 6 2 3 2802.56 2960.55 67.17 o 8 2 3 345.06 366.34 41.40 o 10 2 3 177.64 216.68 13.49 o 12 2 3 26.93 24.69 7.87 o 14 2 3 1.27 -11.43 11.76 o -15 3 3 37.41 29.41 15.74 o -13 3 3 227.12 213.23 22.81 o -11 3 3 39.98 62.79 13.24 o -9 3 3 155.61 156.70 11.51 o -7 3 3 0.25 7.03 4.70 o -5 3 3 83.56 78.09 5.47 o -3 3 3 89.77 80.04 5.34 o -1 3 3 205.74 238.32 7.68 o 1 3 3 1394.88 1425.21 24.45 o 3 3 3 278.43 285.24 8.57 o 5 3 3 277.93 288.55 12.51 o 7 3 3 763.35 779.20 21.89 o 9 3 3 655.67 587.84 20.05 o 11 3 3 654.92 630.21 22.08 o 13 3 3 563.43 559.55 21.84 o -14 4 3 21.83 12.79 33.36 o -12 4 3 299.45 317.18 23.43 o -10 4 3 158.41 167.61 17.21 o -8 4 3 285.76 294.41 25.81 o -6 4 3 197.16 175.02 11.75 o -4 4 3 25.94 69.02 6.19 o -2 4 3 985.00 979.38 30.43 o 0 4 3 403.43 541.10 11.82 o 2 4 3 724.99 864.76 17.98 o 4 4 3 180.01 208.51 11.75 o 6 4 3 8.53 3.57 6.65 o 8 4 3 196.30 208.65 21.47 o 10 4 3 153.12 151.83 13.41 o 12 4 3 10.35 42.57 12.53 o -13 5 3 124.33 125.52 17.18 o -11 5 3 32.35 39.53 13.88 o -9 5 3 65.99 58.01 16.52 o -7 5 3 1109.28 928.20 61.25 o -5 5 3 969.18 995.17 31.45 o -3 5 3 271.91 280.31 13.67 o -1 5 3 19.70 15.76 5.12 o 1 5 3 1370.66 1423.60 27.19 o 3 5 3 0.77 -4.51 6.30 o 5 5 3 186.82 154.78 15.55 o 7 5 3 1358.38 1341.93 34.35 o 9 5 3 1052.29 1013.62 43.58 o 11 5 3 365.94 354.75 23.54 o -12 6 3 19.48 -7.12 30.00 o -10 6 3 6.71 9.35 18.31 o -8 6 3 689.95 660.64 29.46 o -6 6 3 122.02 86.08 11.08 o -4 6 3 86.81 95.01 9.04 o -2 6 3 462.61 467.46 13.77 o 0 6 3 36.90 24.91 6.92 o 2 6 3 24.25 11.18 10.36 o 4 6 3 284.53 279.64 15.22 o 6 6 3 69.21 79.88 11.09 o 8 6 3 166.90 196.95 25.19 o 10 6 3 252.47 194.25 19.94 o -9 7 3 23.61 2.17 12.39 o -7 7 3 30.90 10.91 13.51 o -5 7 3 52.38 23.90 9.81 o -3 7 3 3.96 -7.26 7.26 o -1 7 3 367.43 357.04 14.94 o 1 7 3 490.65 480.67 24.97 o 3 7 3 36.82 36.47 12.63 o 5 7 3 68.83 78.91 33.11 o 7 7 3 26.43 19.72 11.34 o 9 7 3 37.32 28.03 14.61 o -6 8 3 10.14 26.74 19.24 o -4 8 3 61.33 54.30 12.33 o -2 8 3 213.35 263.48 22.63 o 0 8 3 27.80 39.38 28.03 o 2 8 3 312.45 282.61 41.55 o 4 8 3 58.50 43.15 33.57 o 6 8 3 67.13 69.48 30.25 o -1 9 3 1.51 4.43 23.60 o 1 9 3 15.84 -11.93 15.32 o -16 0 4 676.24 674.31 43.33 o -14 0 4 2106.62 2154.57 86.52 o -12 0 4 2223.08 2287.94 145.02 o -10 0 4 1127.72 1175.62 35.47 o -8 0 4 3409.57 3177.96 73.02 o -6 0 4 17041.77 17941.97 361.35 o -4 0 4 227.98 158.65 9.17 o -2 0 4 1602.42 1626.07 51.84 o 0 0 4 26673.43 27199.23 531.80 o 2 0 4 18139.53 18694.12 367.63 o 4 0 4 9752.25 9310.33 259.93 o 6 0 4 1027.65 834.96 23.57 o 8 0 4 4588.14 5023.18 107.36 o 10 0 4 5471.96 5288.79 167.68 o 12 0 4 41.90 88.53 18.38 o 14 0 4 358.61 394.43 24.12 o -15 1 4 166.64 182.13 27.82 o -13 1 4 64.23 69.73 10.36 o -11 1 4 565.50 573.24 16.84 o -9 1 4 4629.68 4606.57 72.37 o -7 1 4 1671.09 1615.39 28.85 o -5 1 4 20161.44 20924.13 296.62 o -3 1 4 67941.48 67575.99 975.38 o -1 1 4 475.06 467.96 11.80 o 1 1 4 4573.78 4203.63 70.17 o 3 1 4 13419.20 13320.16 293.72 o 5 1 4 4608.01 4354.23 82.49 o 7 1 4 4103.82 4078.75 62.20 o 9 1 4 1608.85 1603.19 56.29 o 11 1 4 4095.98 4033.96 95.41 o 13 1 4 1781.66 1711.12 42.61 o -14 2 4 233.70 243.96 21.64 o -12 2 4 533.85 530.78 25.41 o -10 2 4 1407.66 1337.28 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