#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/48/2234845.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_2234845_Fobs loop_ _publ_author_name 'Shirvan, Sadif A.' 'Haydari Dezfuli, Sara' _publ_section_title ; Dichloridobis(pyrazine-2-carboxamide-\kN^4^)zinc(II) ; _journal_coeditor_code XU5500 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m546 _journal_volume 68 _journal_year 2012 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.131 _cell_angle_gamma 90.000 _cell_length_a 5.4296 _cell_length_b 19.7629 _cell_length_c 6.8396 _exptl_crystal_F_000 276.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file xu5500Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ZnCl2-PyZamide _shelx_refln_list_code 4 _shelx_f_calc_maximum 130.56 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 1647.33 1696.19 38.62 o 2 0 0 5547.21 5764.84 48.50 o 3 0 0 3142.22 2963.69 30.14 o 4 0 0 217.08 181.52 28.76 o 5 0 0 1139.41 1061.72 34.13 o 6 0 0 57.53 45.68 35.51 o 1 1 0 1511.10 1662.57 29.15 o 2 1 0 77.27 73.30 15.60 o 3 1 0 177.27 168.26 17.62 o 4 1 0 675.57 639.44 32.84 o 5 1 0 11.30 6.72 32.03 o 6 1 0 178.83 154.80 21.89 o 0 2 0 2429.53 2532.76 133.70 o 1 2 0 3452.47 3883.18 70.35 o 2 2 0 460.52 476.35 19.67 o 3 2 0 3628.71 3631.47 68.47 o 4 2 0 620.55 617.10 23.58 o 5 2 0 587.09 551.74 40.34 o 6 2 0 225.54 243.71 20.86 o 1 3 0 7598.32 8147.15 168.77 o 2 3 0 1744.03 1890.43 34.85 o 3 3 0 802.01 786.40 18.11 o 4 3 0 2583.48 2473.90 33.15 o 5 3 0 136.68 130.66 18.05 o 6 3 0 243.25 268.20 34.03 o 0 4 0 3303.43 2694.91 640.21 o 1 4 0 5644.59 6110.45 137.61 o 2 4 0 3530.27 3668.29 73.09 o 3 4 0 2846.25 2834.12 43.27 o 4 4 0 2.09 11.40 20.67 o 5 4 0 7.56 1.65 20.62 o 6 4 0 350.90 324.76 27.36 o 1 5 0 1063.26 1094.34 21.05 o 2 5 0 601.74 605.08 21.11 o 3 5 0 781.95 770.99 16.58 o 4 5 0 69.60 71.87 17.89 o 5 5 0 292.20 290.43 18.98 o 6 5 0 254.31 300.39 46.98 o 0 6 0 10754.08 9749.36 1311.64 o 1 6 0 3056.35 3315.63 34.58 o 2 6 0 2555.62 2721.46 39.59 o 3 6 0 4333.11 4513.26 40.59 o 4 6 0 6.90 20.30 15.31 o 5 6 0 337.88 286.44 18.46 o 6 6 0 303.44 319.23 26.46 o 1 7 0 804.89 841.43 22.56 o 2 7 0 687.06 757.20 18.46 o 3 7 0 725.88 716.85 16.86 o 4 7 0 292.19 292.57 18.57 o 5 7 0 6.09 11.26 20.81 o 6 7 0 151.93 179.96 23.53 o 0 8 0 3434.88 3152.26 339.97 o 1 8 0 3177.67 3494.15 90.65 o 2 8 0 1901.72 1963.20 56.24 o 3 8 0 2242.77 2206.18 28.00 o 4 8 0 163.69 161.40 23.95 o 5 8 0 326.56 289.77 20.62 o 6 8 0 156.14 186.48 23.26 o 1 9 0 2093.67 2142.33 80.96 o 2 9 0 384.78 416.63 21.40 o 3 9 0 188.67 175.97 14.46 o 4 9 0 1144.59 1062.60 28.04 o 5 9 0 7.00 49.69 22.06 o 6 9 0 211.29 189.00 25.28 o 0 10 0 8413.67 8508.21 687.56 o 1 10 0 35.70 17.99 15.17 o 2 10 0 719.43 719.89 35.18 o 3 10 0 1028.34 1010.51 33.04 o 4 10 0 236.79 205.56 18.06 o 5 10 0 195.57 171.48 20.68 o 1 11 0 2051.69 2046.98 61.96 o 2 11 0 192.23 222.89 17.72 o 3 11 0 292.62 317.59 22.02 o 4 11 0 342.44 347.32 19.20 o 5 11 0 6.78 55.71 26.07 o 0 12 0 6213.84 5618.94 881.96 o 1 12 0 233.96 233.69 22.63 o 2 12 0 794.76 798.10 36.16 o 3 12 0 1310.89 1341.98 22.29 o 4 12 0 93.82 100.16 20.72 o 5 12 0 367.95 394.46 21.99 o 1 13 0 99.23 97.83 19.14 o 2 13 0 459.51 478.30 19.24 o 3 13 0 80.64 99.18 32.55 o 4 13 0 504.81 505.88 26.15 o 5 13 0 2.18 29.80 21.16 o 0 14 0 1631.80 1712.63 187.45 o 1 14 0 697.75 657.68 45.30 o 2 14 0 428.60 467.71 20.90 o 3 14 0 1451.86 1468.70 49.58 o 4 14 0 7.02 28.53 19.80 o 5 14 0 108.07 102.99 24.11 o 1 15 0 1291.10 1292.59 76.71 o 2 15 0 31.23 59.21 18.39 o 3 15 0 177.47 234.70 19.12 o 4 15 0 178.18 215.94 27.21 o 5 15 0 0.24 0.00 26.65 o 0 16 0 1447.62 1467.87 46.20 o 1 16 0 304.67 343.05 29.07 o 2 16 0 449.58 421.07 26.87 o 3 16 0 609.64 618.34 26.15 o 4 16 0 13.67 0.00 20.95 o 1 17 0 323.58 289.98 18.74 o 2 17 0 53.12 57.69 23.71 o 3 17 0 5.23 0.00 18.15 o 4 17 0 226.98 262.99 22.55 o 0 18 0 748.50 735.37 31.62 o 1 18 0 304.18 276.44 20.08 o 2 18 0 352.81 362.05 21.00 o 3 18 0 407.62 449.06 22.31 o 4 18 0 21.48 67.66 31.05 o 1 19 0 223.98 195.88 19.90 o 2 19 0 235.14 230.78 23.22 o 3 19 0 212.26 238.04 22.23 o 4 19 0 72.46 77.52 25.09 o 0 20 0 745.90 794.13 46.91 o 1 20 0 52.94 33.75 23.75 o 2 20 0 94.75 69.34 32.82 o 3 20 0 250.19 274.85 25.78 o 1 21 0 98.62 111.25 24.72 o 2 21 0 105.72 124.62 37.30 o 3 21 0 92.44 80.11 33.70 o 0 22 0 405.95 313.82 46.78 o 1 22 0 156.31 162.61 28.04 o 2 22 0 263.54 239.47 24.50 o 1 23 0 53.80 88.93 31.67 o 2 23 0 23.41 29.26 28.72 o 0 24 0 175.04 199.52 38.54 o 1 24 0 40.66 70.73 32.42 o -6 0 1 107.31 121.00 32.27 o -5 0 1 163.65 142.93 35.14 o -4 0 1 1892.89 1889.98 27.96 o -3 0 1 621.59 582.64 29.72 o -2 0 1 2087.96 2179.16 73.13 o -1 0 1 288.85 300.73 38.01 o 0 0 1 3101.00 2473.89 260.49 o 1 0 1 1730.09 1739.56 43.27 o 2 0 1 358.77 348.94 30.14 o 3 0 1 776.78 932.60 28.85 o 4 0 1 380.52 379.22 43.89 o 5 0 1 75.21 86.38 38.05 o 6 0 1 0.34 0.00 36.09 o -6 1 1 6.85 0.00 17.60 o -5 1 1 378.14 369.95 35.90 o -4 1 1 3.14 17.01 16.71 o -3 1 1 1103.96 1126.94 31.68 o -2 1 1 55.34 45.20 18.34 o -1 1 1 699.16 800.22 27.31 o 0 1 1 4705.69 3460.33 221.11 o 1 1 1 250.86 305.48 24.61 o 2 1 1 3280.18 3363.56 52.31 o 3 1 1 396.66 389.52 16.33 o 4 1 1 0.97 0.00 21.98 o 5 1 1 736.92 671.61 34.76 o 6 1 1 115.96 139.43 25.68 o -6 2 1 239.35 243.54 23.57 o -5 2 1 378.94 383.63 19.99 o -4 2 1 1680.88 1576.98 53.88 o -3 2 1 73.95 92.88 17.34 o -2 2 1 1454.66 1478.36 20.72 o -1 2 1 2923.02 3304.24 114.19 o 0 2 1 533.71 429.32 30.84 o 1 2 1 1683.48 1851.49 57.62 o 2 2 1 1615.95 1669.91 71.61 o 3 2 1 5.28 40.92 16.69 o 4 2 1 139.43 156.84 16.97 o 5 2 1 124.96 132.12 17.98 o 6 2 1 3.82 13.60 21.38 o -6 3 1 9.90 30.27 19.03 o -5 3 1 4.28 5.68 17.80 o -4 3 1 3.22 3.29 17.26 o -3 3 1 31.74 22.67 18.58 o -2 3 1 563.28 668.20 19.02 o -1 3 1 628.93 712.91 25.59 o 0 3 1 2479.79 1924.56 93.34 o 1 3 1 390.69 403.22 20.49 o 2 3 1 1370.49 1421.11 38.34 o 3 3 1 358.02 347.54 19.40 o 4 3 1 6.83 20.41 19.48 o 5 3 1 258.25 248.91 22.32 o 6 3 1 98.38 66.76 22.40 o -6 4 1 341.74 332.80 31.92 o -5 4 1 291.03 307.71 15.38 o -4 4 1 1162.13 1126.17 23.49 o -3 4 1 1099.42 1146.20 22.07 o -2 4 1 1288.48 1388.31 24.49 o -1 4 1 17047.05 17927.94 600.23 o 0 4 1 300.34 272.16 23.79 o 1 4 1 2876.09 2899.00 90.82 o 2 4 1 1649.89 1688.43 27.81 o 3 4 1 32.42 40.00 16.57 o 4 4 1 306.67 346.52 20.95 o 5 4 1 15.51 0.00 20.15 o 6 4 1 1.83 8.34 25.49 o -6 5 1 30.10 21.37 25.66 o -5 5 1 85.49 79.19 24.52 o -4 5 1 1.04 18.66 17.49 o -3 5 1 170.82 158.82 17.33 o -2 5 1 1741.75 1889.02 45.17 o -1 5 1 14278.93 15772.80 611.49 o 0 5 1 1168.82 1115.88 53.86 o 1 5 1 126.04 125.84 18.12 o 2 5 1 328.32 299.79 18.50 o 3 5 1 1637.77 1732.26 21.26 o 4 5 1 224.06 268.49 18.47 o 5 5 1 364.83 322.71 19.14 o 6 5 1 52.51 47.59 24.15 o -6 6 1 48.86 34.69 23.62 o -5 6 1 170.07 187.86 16.93 o -4 6 1 660.97 679.30 18.82 o -3 6 1 193.41 174.22 20.07 o -2 6 1 522.61 547.80 19.08 o -1 6 1 663.15 676.25 24.73 o 0 6 1 412.53 350.69 19.75 o 1 6 1 3.74 10.79 15.33 o 2 6 1 1337.93 1343.15 35.51 o 3 6 1 489.14 504.24 16.78 o 4 6 1 309.92 305.16 20.88 o 5 6 1 182.01 199.87 20.92 o 6 6 1 2.15 36.71 24.14 o -6 7 1 18.56 37.92 24.52 o -5 7 1 87.55 73.63 16.27 o -4 7 1 11.56 8.33 15.73 o -3 7 1 174.89 173.70 16.38 o -2 7 1 1388.43 1480.68 47.63 o -1 7 1 1928.45 2147.06 42.60 o 0 7 1 2854.57 2612.38 58.41 o 1 7 1 2.27 5.99 21.63 o 2 7 1 2086.21 2112.14 41.87 o 3 7 1 1316.97 1326.26 22.13 o 4 7 1 512.99 465.97 18.83 o 5 7 1 120.15 107.89 22.05 o -6 8 1 138.66 106.24 22.72 o -5 8 1 235.22 196.66 18.14 o -4 8 1 619.00 582.02 20.05 o -3 8 1 422.42 408.76 21.12 o -2 8 1 867.87 879.20 42.75 o -1 8 1 2884.70 2958.89 106.12 o 0 8 1 267.44 282.31 22.33 o 1 8 1 2334.03 2262.42 55.85 o 2 8 1 806.36 826.21 30.90 o 3 8 1 401.70 422.04 17.89 o 4 8 1 48.26 51.19 19.76 o 5 8 1 94.65 137.32 22.60 o -6 9 1 0.79 25.80 24.69 o -5 9 1 42.80 32.66 17.87 o -4 9 1 3.11 18.01 15.82 o -3 9 1 264.70 268.94 17.53 o -2 9 1 541.06 572.77 30.88 o -1 9 1 53.74 62.68 18.50 o 0 9 1 173.14 168.35 20.00 o 1 9 1 106.81 117.54 21.89 o 2 9 1 927.57 881.63 20.72 o 3 9 1 107.65 114.84 17.44 o 4 9 1 137.03 136.37 18.16 o 5 9 1 355.55 331.37 28.61 o -6 10 1 52.54 54.50 27.16 o -5 10 1 4.18 29.22 21.82 o -4 10 1 1425.37 1357.40 24.77 o -3 10 1 335.72 320.61 19.25 o -2 10 1 1586.45 1687.49 43.04 o -1 10 1 1663.43 1704.56 59.05 o 0 10 1 55.96 46.03 21.18 o 1 10 1 208.01 164.68 21.78 o 2 10 1 1575.80 1545.67 17.71 o 3 10 1 31.62 52.94 19.98 o 4 10 1 462.10 457.95 27.03 o 5 10 1 24.89 55.92 19.32 o -5 11 1 101.14 94.61 22.66 o -4 11 1 8.89 19.36 19.36 o -3 11 1 314.23 285.80 15.32 o -2 11 1 72.29 46.18 17.13 o -1 11 1 553.97 568.55 20.23 o 0 11 1 1127.42 1120.86 43.78 o 1 11 1 194.06 218.61 23.18 o 2 11 1 1129.66 1130.74 47.62 o 3 11 1 55.77 64.93 20.34 o 4 11 1 8.84 41.14 19.12 o 5 11 1 279.34 314.28 28.98 o -5 12 1 29.44 0.00 20.92 o -4 12 1 429.37 384.58 20.92 o -3 12 1 198.12 192.24 19.80 o -2 12 1 201.47 204.96 24.94 o -1 12 1 1172.61 1184.14 51.71 o 0 12 1 546.99 575.91 49.34 o 1 12 1 770.23 736.10 48.09 o 2 12 1 429.93 415.89 22.98 o 3 12 1 125.71 122.24 18.45 o 4 12 1 179.74 171.94 18.00 o 5 12 1 72.54 94.88 23.97 o -5 13 1 109.86 99.01 29.99 o -4 13 1 50.10 6.82 18.75 o -3 13 1 51.66 58.65 18.91 o -2 13 1 4.87 9.47 18.69 o -1 13 1 1.05 10.62 21.66 o 0 13 1 1470.33 1532.10 99.42 o 1 13 1 94.42 100.23 20.06 o 2 13 1 176.16 145.65 19.91 o 3 13 1 618.10 585.13 23.36 o 4 13 1 32.33 56.24 20.33 o 5 13 1 190.15 201.63 23.26 o -5 14 1 72.51 47.92 22.08 o -4 14 1 585.27 556.33 25.93 o -3 14 1 33.52 34.07 16.32 o -2 14 1 208.04 211.34 19.59 o -1 14 1 1224.00 1152.44 87.42 o 0 14 1 15.45 6.32 22.81 o 1 14 1 750.09 647.79 55.22 o 2 14 1 62.26 60.28 20.73 o 3 14 1 12.33 16.39 22.42 o 4 14 1 59.35 31.87 22.41 o 5 14 1 6.16 7.14 25.75 o -5 15 1 15.07 10.60 22.98 o -4 15 1 52.15 80.30 21.29 o -3 15 1 128.20 118.83 18.56 o -2 15 1 174.05 190.01 21.73 o -1 15 1 287.16 267.88 25.10 o 0 15 1 197.87 213.71 20.01 o 1 15 1 51.35 47.73 27.79 o 2 15 1 337.03 332.39 19.37 o 3 15 1 251.02 308.04 24.16 o 4 15 1 2.52 0.00 34.95 o -5 16 1 27.39 31.71 24.41 o -4 16 1 313.40 306.61 20.89 o -3 16 1 68.00 85.61 21.20 o -2 16 1 125.20 110.24 18.09 o -1 16 1 876.87 852.25 41.70 o 0 16 1 12.45 10.52 22.31 o 1 16 1 102.31 94.72 18.70 o 2 16 1 344.76 297.20 35.94 o 3 16 1 35.93 60.10 21.49 o 4 16 1 122.90 128.89 22.36 o -4 17 1 10.62 35.64 23.59 o -3 17 1 207.42 209.21 20.51 o -2 17 1 6.04 9.76 29.80 o -1 17 1 250.81 252.72 42.84 o 0 17 1 72.80 33.49 24.86 o 1 17 1 1.02 3.07 18.28 o 2 17 1 259.18 230.87 27.08 o 3 17 1 129.90 107.84 23.60 o 4 17 1 36.57 83.55 25.31 o -4 18 1 155.02 161.14 29.92 o -3 18 1 183.90 180.60 20.04 o -2 18 1 178.15 185.97 35.03 o -1 18 1 405.59 399.75 24.46 o 0 18 1 256.75 269.26 36.71 o 1 18 1 365.39 340.45 19.83 o 2 18 1 399.72 342.95 23.61 o 3 18 1 29.12 37.98 22.13 o 4 18 1 2.54 0.00 24.34 o -4 19 1 4.81 49.58 28.72 o -3 19 1 1.30 16.03 23.99 o -2 19 1 58.63 84.47 23.79 o -1 19 1 33.68 19.37 20.60 o 0 19 1 138.62 147.10 24.95 o 1 19 1 16.43 0.00 18.11 o 2 19 1 177.62 152.13 27.75 o 3 19 1 97.06 101.55 24.39 o -3 20 1 60.06 81.19 29.16 o -2 20 1 244.91 290.15 43.30 o -1 20 1 175.37 232.12 31.37 o 0 20 1 1.68 54.69 37.63 o 1 20 1 45.38 42.09 22.12 o 2 20 1 154.59 195.98 30.73 o 3 20 1 0.03 25.35 32.99 o -3 21 1 25.09 47.39 27.90 o -2 21 1 77.35 149.65 42.12 o -1 21 1 72.42 102.24 21.16 o 0 21 1 70.81 76.18 25.17 o 1 21 1 21.07 19.04 22.63 o 2 21 1 84.40 53.39 24.82 o -2 22 1 26.09 48.74 27.94 o -1 22 1 303.17 294.79 32.58 o 0 22 1 1.81 12.16 28.90 o 1 22 1 1.49 36.80 25.54 o 2 22 1 187.92 198.18 24.89 o -2 23 1 5.01 27.16 27.38 o -1 23 1 0.46 10.71 30.45 o 0 23 1 259.24 295.75 31.32 o 1 23 1 22.83 27.49 24.14 o -1 24 1 131.43 141.06 28.43 o 0 24 1 50.92 63.89 21.63 o -6 0 2 23.76 81.29 30.21 o -5 0 2 490.90 468.08 35.72 o -4 0 2 1682.78 1712.86 123.19 o -3 0 2 1185.90 1276.80 31.37 o -2 0 2 567.65 484.98 47.82 o -1 0 2 5986.19 6713.03 179.16 o 0 0 2 1059.57 878.84 65.21 o 1 0 2 3034.43 2800.94 168.30 o 2 0 2 223.50 332.40 28.00 o 3 0 2 124.68 134.42 22.71 o 4 0 2 25.28 36.55 24.58 o 5 0 2 111.06 97.52 32.98 o -6 1 2 1.73 0.00 20.69 o -5 1 2 92.59 100.88 20.75 o -4 1 2 4.72 1.56 16.90 o -3 1 2 239.03 245.53 17.27 o -2 1 2 5.17 0.00 15.63 o -1 1 2 11.47 11.48 12.94 o 0 1 2 623.75 553.34 27.92 o 1 1 2 95.88 100.41 19.83 o 2 1 2 1545.27 1560.69 58.82 o 3 1 2 77.77 82.85 19.54 o 4 1 2 302.95 324.75 21.57 o 5 1 2 199.47 213.71 22.82 o -6 2 2 5.62 26.54 20.21 o -5 2 2 488.27 484.70 26.76 o -4 2 2 883.61 851.79 20.91 o -3 2 2 27.25 14.78 14.21 o -2 2 2 1478.11 1500.10 25.73 o -1 2 2 2958.81 3141.28 51.71 o 0 2 2 672.67 607.97 25.46 o 1 2 2 2126.18 2275.58 28.06 o 2 2 2 1461.94 1535.78 31.36 o 3 2 2 37.26 54.43 18.13 o 4 2 2 671.60 679.55 21.95 o 5 2 2 17.59 0.00 25.86 o -6 3 2 26.00 9.54 22.09 o -5 3 2 67.97 84.12 16.35 o -4 3 2 159.27 160.45 27.45 o -3 3 2 537.44 531.23 19.82 o -2 3 2 676.78 754.76 18.86 o -1 3 2 1480.51 1438.35 57.73 o 0 3 2 2.75 16.28 17.44 o 1 3 2 1061.96 1159.98 24.43 o 2 3 2 162.55 124.57 18.83 o 3 3 2 190.48 197.12 17.23 o 4 3 2 283.39 310.21 27.72 o 5 3 2 345.37 305.23 22.88 o -6 4 2 23.75 26.21 20.26 o -5 4 2 432.30 427.99 29.56 o -4 4 2 737.63 690.29 25.55 o -3 4 2 234.04 241.99 15.67 o -2 4 2 2811.64 2867.41 73.76 o -1 4 2 3268.18 3511.47 40.51 o 0 4 2 299.03 256.38 17.20 o 1 4 2 312.44 293.14 21.85 o 2 4 2 1188.73 1324.74 26.46 o 3 4 2 50.73 74.97 19.19 o 4 4 2 63.03 53.02 20.26 o 5 4 2 28.61 33.95 20.72 o -6 5 2 222.23 185.30 21.25 o -5 5 2 2.57 22.99 16.57 o -4 5 2 36.53 21.71 19.68 o -3 5 2 38.92 44.80 14.21 o -2 5 2 1111.76 1202.44 17.44 o -1 5 2 687.83 759.56 18.66 o 0 5 2 2258.49 2016.22 87.70 o 1 5 2 609.91 587.15 18.61 o 2 5 2 2070.52 2164.65 24.06 o 3 5 2 16.70 11.00 19.59 o 4 5 2 244.78 241.78 20.96 o 5 5 2 441.93 438.96 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