#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/13/2231358.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_2231358_Fobs loop_ _publ_author_name 'Gao, Shan' 'Ng, Seik Weng' _publ_section_title ; Bis(2-aminopyrazine-\kN^4^)dichloridozinc ; _journal_coeditor_code XU5256 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1049 _journal_page_last m1050 _journal_volume 67 _journal_year 2011 _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 98.608 _cell_angle_gamma 90.000 _cell_length_a 17.1445 _cell_length_b 6.1660 _cell_length_c 12.0198 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file xu5256Isup2.hkl _[local]_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 234.14 _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 4 0 0 2522.10 2631.49 44.21 o 6 0 0 195.31 194.11 4.52 o 8 0 0 556.19 536.63 11.24 o 10 0 0 101.27 113.58 4.91 o 12 0 0 2548.45 2504.46 49.77 o 14 0 0 8765.72 8570.36 214.32 o 16 0 0 1534.20 1454.20 57.97 o 18 0 0 3602.74 3693.47 133.06 o 20 0 0 922.52 967.86 77.19 o 22 0 0 1425.44 1723.34 79.98 o 1 1 0 12328.69 12139.79 193.83 o 3 1 0 30243.88 29392.10 747.53 o 5 1 0 5993.12 6160.92 87.98 o 7 1 0 6770.83 7122.47 107.81 o 9 1 0 32.06 26.73 3.89 o 11 1 0 4366.25 4303.53 66.63 o 13 1 0 515.86 531.62 10.81 o 15 1 0 2268.97 2219.28 43.69 o 17 1 0 4083.29 4197.57 115.78 o 19 1 0 2182.66 2309.74 78.21 o 21 1 0 866.83 834.61 27.60 o 0 2 0 100.10 101.06 5.61 o 2 2 0 2576.32 2441.84 51.87 o 4 2 0 14142.63 15191.64 277.05 o 6 2 0 8160.16 8366.78 152.32 o 8 2 0 4504.97 4575.64 76.73 o 10 2 0 4576.17 4468.97 78.29 o 12 2 0 1423.91 1382.18 25.56 o 14 2 0 2550.67 2357.61 54.50 o 16 2 0 532.62 549.19 29.49 o 18 2 0 326.15 339.73 13.10 o 20 2 0 296.55 271.10 20.40 o 1 3 0 1059.32 1115.02 14.02 o 3 3 0 2111.69 2088.58 24.81 o 5 3 0 1940.31 1869.32 36.76 o 7 3 0 7162.58 7405.35 115.94 o 9 3 0 8871.67 9324.73 160.38 o 11 3 0 3463.56 3347.08 68.72 o 13 3 0 699.80 685.48 18.66 o 15 3 0 150.78 135.86 8.70 o 17 3 0 25.13 13.06 5.01 o 19 3 0 107.59 110.67 15.78 o 0 4 0 1339.72 1500.48 39.03 o 2 4 0 310.57 324.44 6.22 o 4 4 0 26.59 23.12 2.05 o 6 4 0 973.96 925.91 15.81 o 8 4 0 3837.25 3832.47 83.74 o 10 4 0 2654.71 2618.74 36.54 o 12 4 0 524.14 492.03 10.37 o 14 4 0 358.27 305.29 15.53 o 16 4 0 154.56 124.09 8.07 o 18 4 0 40.84 38.40 8.02 o 1 5 0 177.80 182.53 8.95 o 3 5 0 117.74 118.47 7.35 o 5 5 0 79.90 85.93 6.68 o 7 5 0 152.34 140.60 6.68 o 9 5 0 269.23 279.93 10.13 o 11 5 0 644.45 576.17 27.80 o 13 5 0 27.23 28.97 4.32 o 15 5 0 8.39 14.11 5.50 o 17 5 0 0.60 -0.93 2.64 o 0 6 0 70.50 69.96 10.33 o 2 6 0 56.67 59.78 3.75 o 4 6 0 383.56 384.05 11.06 o 6 6 0 24.16 28.18 3.89 o 8 6 0 509.11 531.81 14.05 o 10 6 0 518.13 491.24 24.44 o 12 6 0 351.27 313.67 18.25 o 14 6 0 4.81 6.55 3.52 o 1 7 0 125.93 120.11 5.01 o 3 7 0 9.97 12.58 2.86 o 5 7 0 508.48 520.83 13.57 o 7 7 0 309.06 320.11 10.54 o 9 7 0 686.16 712.26 21.18 o -21 1 1 63.50 67.51 14.17 o -19 1 1 10.31 18.74 4.80 o -17 1 1 709.14 707.01 18.91 o -15 1 1 855.04 866.27 17.30 o -13 1 1 1265.30 1208.59 19.63 o -11 1 1 1048.40 1230.48 18.83 o -9 1 1 805.32 652.28 10.61 o -7 1 1 3097.44 2952.11 38.35 o -5 1 1 19032.50 19751.43 392.12 o -3 1 1 134.41 130.65 2.37 o -1 1 1 3486.11 3530.60 36.27 o 1 1 1 7.63 12.48 4.21 o 3 1 1 4458.04 5292.88 94.78 o 5 1 1 7062.25 8118.33 141.29 o 7 1 1 17.29 12.41 1.69 o 9 1 1 8685.70 9236.87 153.93 o 11 1 1 7494.69 7217.99 135.21 o 13 1 1 1976.51 1910.77 30.32 o 15 1 1 86.48 81.94 4.65 o 17 1 1 70.07 69.63 5.30 o 19 1 1 243.35 261.58 13.07 o 21 1 1 33.44 27.48 6.52 o -20 2 1 390.80 394.95 17.91 o -18 2 1 7.51 8.46 3.71 o -16 2 1 63.55 64.42 5.63 o -14 2 1 387.48 397.40 9.51 o -12 2 1 433.53 408.17 9.16 o -10 2 1 2676.37 2456.96 37.16 o -8 2 1 14664.27 15645.69 304.11 o -6 2 1 16072.83 16616.05 283.43 o -4 2 1 2592.82 2516.44 34.78 o -2 2 1 2246.31 2217.94 25.24 o 0 2 1 262.82 288.53 3.56 o 2 2 1 2513.12 2572.11 37.45 o 4 2 1 390.33 410.98 4.28 o 6 2 1 7788.78 8753.26 162.16 o 8 2 1 1363.62 1175.71 17.61 o 10 2 1 4438.55 4061.40 69.46 o 12 2 1 4995.61 5134.67 96.28 o 14 2 1 1844.54 1820.60 48.42 o 16 2 1 227.50 218.73 8.63 o 18 2 1 46.75 51.51 6.01 o 20 2 1 1.45 3.91 3.95 o -19 3 1 271.16 270.84 18.39 o -17 3 1 880.53 907.59 34.74 o -15 3 1 696.39 693.34 18.52 o -13 3 1 280.21 297.63 10.90 o -11 3 1 1474.39 1425.21 24.11 o -9 3 1 2655.78 2492.95 42.36 o -7 3 1 3546.00 3512.27 73.09 o -5 3 1 6353.25 6558.99 110.07 o -3 3 1 9108.36 9772.53 132.22 o -1 3 1 1797.84 1635.10 19.81 o 1 3 1 762.50 705.90 6.49 o 3 3 1 1519.68 1447.60 21.38 o 5 3 1 2491.44 2414.87 42.39 o 7 3 1 2602.22 2548.48 31.16 o 9 3 1 2410.83 2417.58 36.99 o 11 3 1 1928.19 1897.81 33.08 o 13 3 1 1839.21 1825.37 33.83 o 15 3 1 1775.86 1714.09 66.99 o 17 3 1 235.13 232.42 11.73 o 19 3 1 33.23 26.84 6.06 o -18 4 1 715.59 621.43 49.49 o -16 4 1 1525.47 1454.01 59.21 o -14 4 1 2290.90 2287.53 57.07 o -12 4 1 460.37 471.99 11.40 o -10 4 1 1656.48 1587.03 24.17 o -8 4 1 1699.92 1678.38 24.62 o -6 4 1 595.34 574.67 9.21 o -4 4 1 1497.58 1440.80 17.60 o -2 4 1 1983.42 1810.26 32.49 o 0 4 1 5545.43 5406.59 73.52 o 2 4 1 6688.79 6485.05 90.30 o 4 4 1 10264.09 10774.26 195.86 o 6 4 1 2826.90 2767.87 40.02 o 8 4 1 1851.23 1835.09 37.16 o 10 4 1 68.12 84.44 7.24 o 12 4 1 127.92 118.41 4.78 o 14 4 1 707.98 626.73 24.16 o 16 4 1 920.28 830.40 41.06 o 18 4 1 1024.64 910.06 69.40 o -17 5 1 821.74 749.27 50.58 o -15 5 1 1781.65 1678.97 54.83 o -13 5 1 2998.81 2891.28 57.97 o -11 5 1 2046.13 2032.48 55.69 o -9 5 1 14.00 15.13 4.17 o -7 5 1 62.50 62.26 4.18 o -5 5 1 461.94 458.18 13.15 o -3 5 1 2248.79 2249.91 29.97 o -1 5 1 4118.69 4050.12 55.95 o 1 5 1 10255.49 10438.42 194.84 o 3 5 1 7756.97 7616.49 175.40 o 5 5 1 906.40 881.52 13.88 o 7 5 1 746.30 738.80 13.75 o 9 5 1 1416.17 1451.43 41.66 o 11 5 1 427.36 390.44 22.80 o 13 5 1 13.16 12.38 3.27 o 15 5 1 298.87 310.50 26.73 o -14 6 1 613.92 577.95 39.01 o -12 6 1 743.71 699.21 38.61 o -10 6 1 427.36 412.87 13.97 o -8 6 1 737.18 742.04 34.21 o -6 6 1 293.44 311.50 9.83 o -4 6 1 182.56 177.27 5.78 o -2 6 1 2178.60 2152.78 40.63 o 0 6 1 2594.59 2504.97 41.95 o 2 6 1 1659.47 1635.48 52.64 o 4 6 1 1791.56 1856.63 37.87 o 6 6 1 3045.19 3122.20 47.97 o 8 6 1 223.91 237.31 10.37 o 10 6 1 177.03 182.13 9.65 o 12 6 1 361.01 327.55 20.55 o 14 6 1 282.19 257.73 40.97 o -9 7 1 614.35 649.20 20.91 o -7 7 1 873.67 891.52 21.07 o -5 7 1 1435.75 1476.48 36.14 o -3 7 1 256.09 276.91 9.73 o -1 7 1 342.41 339.31 8.39 o 1 7 1 163.08 153.79 5.92 o 3 7 1 434.70 416.79 24.70 o 5 7 1 809.54 800.75 29.62 o 7 7 1 608.01 616.26 21.87 o 9 7 1 366.54 353.88 21.29 o -22 0 2 62.52 56.77 12.67 o -20 0 2 60.11 43.21 11.15 o -18 0 2 1388.23 1427.08 103.81 o -16 0 2 3823.29 3861.90 207.10 o -14 0 2 12086.04 12391.98 350.09 o -12 0 2 12473.93 13016.58 367.27 o -10 0 2 13390.55 13934.58 370.46 o -8 0 2 710.51 1008.47 18.05 o -6 0 2 401.74 401.14 55.22 o -4 0 2 32.77 45.52 3.00 o -2 0 2 44418.43 42623.57 1501.23 o 0 0 2 6918.32 7448.72 119.99 o 2 0 2 2192.06 2319.89 38.75 o 4 0 2 54821.60 55034.95 3005.26 o 6 0 2 15597.86 15962.12 414.88 o 8 0 2 11807.07 11793.56 287.45 o 10 0 2 3164.11 3117.93 61.92 o 12 0 2 5587.20 5230.36 121.47 o 14 0 2 1908.49 1815.62 41.67 o 16 0 2 16.91 23.12 4.64 o 18 0 2 1791.22 1866.29 123.32 o 20 0 2 2046.88 2310.14 109.48 o -21 1 2 390.49 387.39 15.54 o -19 1 2 591.14 622.83 19.54 o -17 1 2 1434.01 1494.18 37.14 o -15 1 2 1489.02 1475.92 33.05 o -13 1 2 10683.51 11028.71 210.09 o -11 1 2 5269.07 4852.25 76.14 o -9 1 2 5835.56 5698.34 88.59 o -7 1 2 5694.51 6302.01 93.38 o -5 1 2 416.18 350.60 7.39 o -3 1 2 24.96 28.84 1.50 o -1 1 2 647.89 582.10 6.25 o 1 1 2 53189.36 49176.69 1152.86 o 3 1 2 11093.03 11162.53 243.55 o 5 1 2 31039.39 32593.42 870.35 o 7 1 2 9135.38 9476.93 180.03 o 9 1 2 4294.52 4149.00 67.11 o 11 1 2 763.73 732.22 12.89 o 13 1 2 273.06 284.01 8.05 o 15 1 2 2154.60 2108.33 53.91 o 17 1 2 501.09 491.70 15.51 o 19 1 2 1182.15 1201.60 34.62 o 21 1 2 462.32 461.17 26.96 o -20 2 2 774.13 860.54 26.46 o -18 2 2 375.63 382.91 15.38 o -16 2 2 3144.84 3040.14 64.35 o -14 2 2 241.55 251.06 8.30 o -12 2 2 35.97 54.12 4.28 o -10 2 2 2611.06 2565.76 38.05 o -8 2 2 7364.67 7542.61 123.22 o -6 2 2 14701.20 15855.32 271.50 o -4 2 2 4978.51 4853.79 59.68 o -2 2 2 11320.09 11847.38 181.01 o 0 2 2 1996.03 1748.68 24.82 o 2 2 2 5322.36 5414.33 87.33 o 4 2 2 2219.83 2307.18 53.78 o 6 2 2 1921.24 1970.40 28.17 o 8 2 2 4496.90 4554.39 73.90 o 10 2 2 1437.71 1329.80 20.92 o 12 2 2 2655.56 2652.59 48.78 o 14 2 2 2704.16 2710.17 83.91 o 16 2 2 1596.56 1623.77 71.20 o 18 2 2 377.94 343.12 13.47 o 20 2 2 84.02 71.47 7.38 o -19 3 2 588.15 543.21 29.22 o -17 3 2 170.96 165.58 13.80 o -15 3 2 51.94 52.38 8.08 o -13 3 2 3.88 3.89 1.89 o -11 3 2 5.94 14.45 4.23 o -9 3 2 2744.37 2696.97 40.37 o -7 3 2 2521.97 2315.37 31.98 o -5 3 2 16424.21 17494.68 352.18 o -3 3 2 9667.96 9745.75 145.99 o -1 3 2 2010.80 1727.66 19.37 o 1 3 2 2114.32 2129.65 27.71 o 3 3 2 24.54 35.12 1.66 o 5 3 2 176.83 170.37 3.83 o 7 3 2 44.34 44.33 3.51 o 9 3 2 2329.97 2347.40 25.08 o 11 3 2 2148.07 2226.04 37.16 o 13 3 2 3379.27 3327.52 73.58 o 15 3 2 2779.41 2575.38 113.87 o 17 3 2 320.81 257.35 12.25 o 19 3 2 63.60 53.20 5.28 o -18 4 2 5.36 8.18 6.74 o -16 4 2 4.90 4.21 3.02 o -14 4 2 83.11 77.17 6.44 o -12 4 2 27.90 29.89 2.82 o -10 4 2 598.38 578.23 18.44 o -8 4 2 62.83 74.78 3.55 o -6 4 2 2055.23 2019.35 27.85 o -4 4 2 3531.85 3407.22 39.87 o -2 4 2 6920.16 7220.48 108.96 o 0 4 2 214.07 198.78 8.36 o 2 4 2 32.52 38.51 2.45 o 4 4 2 50.23 40.89 2.75 o 6 4 2 397.07 383.09 6.90 o 8 4 2 136.48 155.36 14.95 o 10 4 2 674.86 644.26 24.27 o 12 4 2 2562.90 2441.83 82.40 o 14 4 2 350.65 336.87 21.63 o 16 4 2 259.47 239.64 20.67 o 18 4 2 174.46 131.29 13.07 o -17 5 2 79.66 76.86 10.96 o -15 5 2 0.55 3.96 3.83 o -13 5 2 269.39 237.24 9.00 o -11 5 2 71.36 69.95 6.58 o -9 5 2 4.32 3.38 2.86 o -7 5 2 156.65 158.14 7.23 o -5 5 2 10.64 16.29 2.30 o -3 5 2 308.75 319.88 11.36 o -1 5 2 74.84 67.00 2.72 o 1 5 2 546.41 531.16 14.67 o 3 5 2 699.60 661.18 25.66 o 5 5 2 354.39 348.30 7.56 o 7 5 2 8.10 4.65 2.69 o 9 5 2 64.70 77.70 6.03 o 11 5 2 91.82 74.14 5.75 o 13 5 2 14.55 13.30 2.95 o 15 5 2 19.90 11.03 3.35 o -14 6 2 74.51 88.01 7.77 o -12 6 2 5.48 9.57 4.10 o -10 6 2 24.55 20.50 5.82 o -8 6 2 25.99 27.55 4.56 o -6 6 2 2.52 4.80 2.86 o -4 6 2 2431.35 2492.63 57.31 o -2 6 2 882.41 862.81 19.83 o 0 6 2 9.97 19.49 5.05 o 2 6 2 282.91 258.22 11.61 o 4 6 2 828.87 843.33 19.34 o 6 6 2 73.24 68.72 6.34 o 8 6 2 6.48 9.52 2.48 o 10 6 2 898.60 850.95 49.40 o 12 6 2 191.39 209.81 18.78 o -9 7 2 42.48 38.01 8.47 o -7 7 2 767.50 772.69 16.94 o -5 7 2 524.94 499.38 12.95 o -3 7 2 181.45 190.86 6.44 o -1 7 2 449.58 411.55 12.57 o 1 7 2 103.19 103.22 4.64 o 3 7 2 2.28 4.70 5.52 o 5 7 2 85.65 85.48 7.85 o 7 7 2 27.57 24.49 4.09 o 9 7 2 37.69 44.70 9.66 o -21 1 3 151.45 160.84 11.52 o -19 1 3 985.54 1023.20 37.95 o -17 1 3 142.63 150.71 9.83 o -15 1 3 468.61 525.71 15.00 o -13 1 3 98.26 98.63 7.91 o -11 1 3 1214.36 1250.36 21.76 o -9 1 3 891.92 1001.66 16.45 o -7 1 3 353.49 421.29 7.87 o -5 1 3 2030.97 2045.37 26.12 o -3 1 3 14843.40 16345.17 272.80 o -1 1 3 54112.90 53484.66 1187.80 o 1 1 3 1145.72 1156.90 17.03 o 3 1 3 4100.03 4474.59 115.88 o 5 1 3 663.60 627.06 13.26 o 7 1 3 211.56 237.08 3.60 o 9 1 3 290.27 264.40 5.27 o 11 1 3 650.29 600.39 11.16 o 13 1 3 638.11 617.91 12.91 o 15 1 3 523.44 482.81 11.98 o 17 1 3 714.28 685.17 15.39 o 19 1 3 246.11 250.07 13.08 o -20 2 3 1040.87 1088.78 34.76 o -18 2 3 1013.37 1127.55 32.22 o -16 2 3 195.27 172.88 10.13 o -14 2 3 6.16 7.22 3.95 o -12 2 3 69.90 74.38 4.98 o -10 2 3 330.45 321.39 8.71 o -8 2 3 505.73 508.46 10.34 o -6 2 3 1405.27 1454.88 16.83 o -4 2 3 9963.40 10476.45 157.58 o -2 2 3 13962.68 14949.29 226.45 o 0 2 3 14838.23 15715.50 315.59 o 2 2 3 3367.95 3533.20 123.96 o 4 2 3 682.33 589.44 9.33 o 6 2 3 892.05 933.18 21.06 o 8 2 3 1410.04 1540.50 18.33 o 10 2 3 888.01 940.23 20.54 o 12 2 3 1207.55 1198.81 21.94 o 14 2 3 2249.95 2204.94 61.57 o 16 2 3 2121.28 1979.66 66.41 o 18 2 3 1233.36 1232.05 55.20 o 20 2 3 2.07 2.10 3.62 o -19 3 3 958.68 998.16 63.85 o -17 3 3 1005.35 976.60 32.80 o -15 3 3 589.66 580.88 18.96 o -13 3 3 310.82 315.40 7.63 o -11 3 3 83.01 88.27 3.71 o -9 3 3 703.02 669.19 10.78 o -7 3 3 5862.75 5885.92 117.77 o -5 3 3 7371.88 7650.43 125.50 o -3 3 3 2532.46 2428.91 30.35 o -1 3 3 867.98 683.73 9.68 o 1 3 3 6763.72 6991.74 95.73 o 3 3 3 3299.85 3245.02 49.14 o 5 3 3 1569.23 1468.82 17.38 o 7 3 3 1021.22 1072.74 12.26 o 9 3 3 1011.43 906.59 28.13 o 11 3 3 548.95 564.96 21.26 o 13 3 3 1022.59 1051.45 17.82 o 15 3 3 1225.50 1150.83 34.26 o 17 3 3 518.12 457.87 31.45 o 19 3 3 422.68 344.92 22.40 o -18 4 3 196.84 182.70 7.69 o -16 4 3 640.38 602.00 18.87 o -14 4 3 979.83 968.43 17.90 o -12 4 3 2535.62 2444.39 40.34 o -10 4 3 8254.73 8216.20 169.31 o -8 4 3 1262.60 1215.69 20.20 o -6 4 3 730.18 720.38 11.35 o -4 4 3 860.39 845.50 10.25 o -2 4 3 748.28 690.70 11.52 o 0 4 3 661.06 651.22 9.41 o 2 4 3 5949.31 6155.91 94.58 o 4 4 3 6440.27 6451.32 119.53 o 6 4 3 2792.11 2781.05 37.71 o 8 4 3 3279.44 3283.73 48.80 o 10 4 3 1039.09 1034.73 20.37 o 12 4 3 1133.44 1034.34 50.63 o 14 4 3 313.49 289.72 31.06 o 16 4 3 288.94 272.63 21.59 o -17 5 3 227.82 199.48 15.66 o -15 5 3 1408.26 1321.02 53.98 o -13 5 3 2463.10 2361.01 59.21 o -11 5 3 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