#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/79/2237949.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_2237949_Fobs loop_ _publ_author_name 'Bouchene, Rafika' 'Khadri, Amina' 'Bouacida, Sofiane' 'Berrah, Fadila' 'Merazig, Hocine' _publ_section_title ; Bis(3-aminopyrazine-2-carboxylato-\k^2^N^1^,O)diaquanickel(II) dihydrate ; _journal_coeditor_code LH5610 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m309 _journal_page_last m310 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 115.838 _cell_angle_gamma 90.000 _cell_length_a 9.7939 _cell_length_b 5.1123 _cell_length_c 16.7763 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.8389 _[local]_cod_data_source_file lh5610Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 144.67 _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+1/2' '-x, -y, -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 29.52 13.67 4.88 o 3 0 0 13.92 19.81 6.36 o 4 0 0 19.00 26.36 7.38 o 5 0 0 1412.94 1318.06 47.97 o 6 0 0 474.44 461.83 23.24 o 7 0 0 3795.70 3751.70 124.73 o 8 0 0 641.86 605.49 31.07 o 9 0 0 355.13 373.46 43.07 o 10 0 0 15.61 30.64 17.98 o 1 1 0 328.32 306.31 6.53 o 2 1 0 2688.42 2748.46 56.20 o 3 1 0 783.31 814.71 20.50 o 4 1 0 485.17 584.24 21.91 o 5 1 0 8.78 9.59 5.00 o 6 1 0 541.49 604.36 19.33 o 7 1 0 35.51 28.91 6.94 o 8 1 0 53.67 64.11 8.77 o 9 1 0 24.67 27.34 8.41 o 10 1 0 1.21 5.95 8.35 o 0 2 0 75.27 87.15 7.13 o 1 2 0 96.18 93.68 5.05 o 2 2 0 2961.84 2797.28 59.17 o 3 2 0 6495.74 6603.52 139.14 o 4 2 0 1833.50 1957.82 50.52 o 5 2 0 1269.39 1300.93 33.14 o 6 2 0 904.99 983.87 27.56 o 7 2 0 4.43 9.54 6.96 o 8 2 0 510.55 519.29 20.25 o 9 2 0 2385.54 2123.67 68.67 o 1 3 0 28.86 28.05 4.60 o 2 3 0 90.07 106.33 6.23 o 3 3 0 12.72 10.38 4.41 o 4 3 0 213.31 226.89 11.62 o 5 3 0 109.88 122.38 8.58 o 6 3 0 190.36 204.71 12.95 o 7 3 0 8.61 12.68 10.17 o 8 3 0 63.91 38.32 12.27 o 9 3 0 98.07 97.51 15.44 o 0 4 0 1255.53 1248.38 39.67 o 1 4 0 2580.15 2541.39 51.36 o 2 4 0 7.47 4.96 4.98 o 3 4 0 523.74 542.44 17.89 o 4 4 0 1345.12 1309.63 40.51 o 5 4 0 198.14 178.07 12.91 o 6 4 0 1410.51 1391.73 44.62 o 7 4 0 542.77 566.55 27.98 o 1 5 0 340.75 332.32 15.54 o 2 5 0 0.23 -6.27 7.95 o 3 5 0 289.42 298.90 17.19 o 4 5 0 5.10 24.39 12.24 o 5 5 0 2.75 -4.40 11.80 o 6 5 0 35.66 -8.62 26.66 o 0 6 0 97.57 96.92 35.01 o 1 6 0 148.65 125.40 14.45 o -10 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28.22 4.32 o 4 2 1 16.64 24.01 5.21 o 5 2 1 19.51 15.61 6.42 o 6 2 1 17.50 12.91 9.13 o 7 2 1 7.63 1.42 11.46 o 8 2 1 193.85 180.75 13.52 o 9 2 1 105.12 108.46 22.36 o -9 3 1 301.50 291.86 23.73 o -8 3 1 506.05 495.97 25.39 o -7 3 1 88.46 107.81 15.32 o -6 3 1 1204.73 1181.23 33.35 o -5 3 1 1371.12 1335.90 33.74 o -4 3 1 1075.57 1099.78 34.32 o -3 3 1 598.31 616.46 18.00 o -2 3 1 221.07 199.78 8.40 o -1 3 1 1981.43 1912.23 38.60 o 0 3 1 2365.31 2250.62 44.64 o 1 3 1 3045.82 2988.50 58.11 o 2 3 1 724.33 694.07 20.06 o 3 3 1 1547.71 1538.28 37.22 o 4 3 1 773.38 777.44 21.06 o 5 3 1 522.89 499.52 16.67 o 6 3 1 1779.57 1750.31 45.32 o 7 3 1 548.54 538.63 24.83 o 8 3 1 293.60 322.84 21.42 o -8 4 1 91.02 98.36 15.74 o -7 4 1 10.20 17.12 11.48 o -6 4 1 34.10 21.84 9.63 o -5 4 1 13.64 8.94 8.17 o -4 4 1 40.02 33.72 6.83 o -3 4 1 249.43 270.65 11.31 o -2 4 1 8.43 9.23 5.31 o -1 4 1 26.15 33.41 8.06 o 0 4 1 17.54 23.61 7.27 o 1 4 1 240.79 249.44 10.74 o 2 4 1 347.38 350.34 12.19 o 3 4 1 1412.68 1457.15 37.27 o 4 4 1 347.46 322.90 15.73 o 5 4 1 21.40 39.09 11.49 o 6 4 1 0.24 -3.18 10.64 o 7 4 1 0.99 2.57 11.87 o -6 5 1 1031.30 1035.64 39.28 o -5 5 1 363.36 350.28 22.32 o -4 5 1 814.00 846.74 27.56 o -3 5 1 2235.37 2233.78 53.67 o -2 5 1 1338.93 1298.98 34.40 o -1 5 1 4.00 -5.28 6.40 o 0 5 1 442.45 442.19 15.49 o 1 5 1 147.87 140.94 11.16 o 2 5 1 4.75 10.26 8.22 o 3 5 1 1057.38 1118.25 38.36 o 4 5 1 345.83 361.13 22.36 o 5 5 1 854.43 849.69 42.14 o -1 6 1 128.12 117.75 14.38 o 0 6 1 0.16 -9.73 9.73 o 1 6 1 145.11 132.53 18.28 o -10 0 2 114.66 134.16 24.05 o -9 0 2 2403.45 2292.61 83.18 o -8 0 2 3743.92 3663.65 123.15 o -7 0 2 301.52 316.61 20.11 o -6 0 2 4136.58 4174.06 135.26 o -5 0 2 14.22 23.49 7.13 o -4 0 2 47.28 85.67 11.47 o -3 0 2 1142.94 1282.58 42.92 o -2 0 2 416.76 473.20 17.07 o -1 0 2 527.73 560.90 15.72 o 1 0 2 15264.50 13590.99 763.59 o 2 0 2 112.32 118.93 8.85 o 3 0 2 1774.27 1650.98 55.62 o 4 0 2 2536.66 2561.38 84.53 o 5 0 2 5290.32 5476.40 174.73 o 6 0 2 1012.54 924.52 37.91 o 7 0 2 81.56 95.89 13.62 o 8 0 2 1040.45 1082.04 45.97 o 9 0 2 21.30 41.45 21.41 o -10 1 2 212.29 202.13 15.26 o -9 1 2 473.43 492.78 22.89 o -8 1 2 342.70 367.52 16.47 o -7 1 2 201.59 190.06 11.08 o -6 1 2 4.35 11.89 5.44 o -5 1 2 674.38 776.29 21.35 o -4 1 2 972.35 1050.71 26.09 o -3 1 2 525.51 544.63 14.95 o -2 1 2 21.78 35.28 10.68 o -1 1 2 1298.77 1363.16 28.13 o 0 1 2 316.72 374.33 10.53 o 1 1 2 11723.78 11430.93 296.67 o 2 1 2 1144.14 1150.40 23.35 o 3 1 2 238.12 210.90 8.28 o 4 1 2 338.16 399.51 16.73 o 5 1 2 70.92 81.29 7.96 o 6 1 2 1.14 0.45 7.74 o 7 1 2 91.59 98.05 10.57 o 8 1 2 147.77 179.65 16.94 o 9 1 2 116.33 127.48 12.55 o -10 2 2 236.05 251.26 16.12 o -9 2 2 607.02 609.53 22.73 o -8 2 2 728.48 674.73 23.19 o -7 2 2 46.23 46.27 7.55 o -6 2 2 1409.14 1473.96 37.34 o -5 2 2 3543.94 3533.34 79.81 o -4 2 2 2439.67 2455.90 56.45 o -3 2 2 6119.35 6542.11 138.84 o -2 2 2 348.75 337.37 10.37 o -1 2 2 130.86 103.02 5.56 o 0 2 2 1002.90 1045.80 21.77 o 1 2 2 3415.99 3123.84 72.42 o 2 2 2 4154.52 4121.14 100.80 o 3 2 2 2618.36 2453.81 47.47 o 4 2 2 672.40 675.87 20.64 o 5 2 2 13.37 6.81 4.97 o 6 2 2 305.28 326.71 13.58 o 7 2 2 253.37 277.52 13.80 o 8 2 2 474.19 538.34 23.21 o 9 2 2 1089.51 1024.91 43.17 o -9 3 2 35.83 21.20 13.74 o -8 3 2 520.45 451.13 29.32 o -7 3 2 63.09 57.72 9.55 o -6 3 2 33.57 37.12 8.00 o -5 3 2 10.98 4.22 6.27 o -4 3 2 200.75 205.42 10.16 o -3 3 2 667.95 646.41 17.00 o -2 3 2 1456.13 1508.62 31.63 o -1 3 2 118.47 137.97 7.04 o 0 3 2 1.71 -3.45 3.69 o 1 3 2 77.91 88.94 5.40 o 2 3 2 586.95 564.82 17.07 o 3 3 2 101.92 107.76 8.30 o 4 3 2 786.27 781.44 23.59 o 5 3 2 120.89 124.67 10.71 o 6 3 2 301.78 309.09 19.17 o 7 3 2 36.18 39.70 12.26 o 8 3 2 46.44 28.19 15.20 o -8 4 2 521.16 561.24 32.32 o -7 4 2 1129.85 1162.47 40.51 o -6 4 2 135.62 161.65 13.20 o -5 4 2 470.58 501.27 18.40 o -4 4 2 248.70 239.22 12.57 o -3 4 2 671.16 691.13 18.84 o -2 4 2 1807.80 1784.19 38.00 o -1 4 2 1402.34 1381.22 30.58 o 0 4 2 2431.69 2363.70 48.20 o 1 4 2 426.63 421.63 14.41 o 2 4 2 16.86 25.88 10.01 o 3 4 2 9.24 2.60 6.87 o 4 4 2 2225.17 2142.14 61.87 o 5 4 2 1575.25 1639.75 50.35 o 6 4 2 1033.75 1017.93 37.24 o 7 4 2 1442.40 1421.40 47.85 o -6 5 2 237.49 225.27 19.39 o -5 5 2 3.81 7.32 13.10 o -4 5 2 1.05 -7.85 9.41 o -3 5 2 357.12 346.48 16.55 o -2 5 2 123.92 134.64 9.67 o -1 5 2 338.55 337.98 15.55 o 0 5 2 71.36 71.02 9.46 o 1 5 2 5.45 3.12 7.51 o 2 5 2 173.85 169.52 15.43 o 3 5 2 41.42 37.34 12.06 o 4 5 2 28.15 34.66 12.57 o 5 5 2 29.40 17.40 13.31 o -1 6 2 14.44 8.99 10.75 o 0 6 2 3.37 -9.63 15.43 o -11 1 3 223.94 228.54 27.14 o -10 1 3 63.19 51.37 9.54 o -9 1 3 1211.20 1182.98 33.63 o -8 1 3 1083.03 1045.55 29.51 o -7 1 3 1207.45 1202.30 31.76 o -6 1 3 1960.75 1952.93 46.61 o -5 1 3 1185.78 1225.09 30.42 o -4 1 3 4835.23 5136.54 111.55 o -3 1 3 161.07 225.17 9.57 o -2 1 3 5358.98 5431.95 106.81 o -1 1 3 479.14 458.26 11.52 o 0 1 3 366.64 317.00 10.08 o 1 1 3 20928.18 20527.57 426.31 o 2 1 3 1334.21 1372.64 28.92 o 3 1 3 1786.45 1619.56 45.65 o 4 1 3 955.93 998.89 24.84 o 5 1 3 1343.13 1398.42 33.86 o 6 1 3 401.20 416.08 15.70 o 7 1 3 440.17 458.48 20.37 o 8 1 3 278.38 303.12 20.30 o 9 1 3 226.61 216.23 15.51 o -10 2 3 0.76 19.46 10.01 o -9 2 3 144.32 155.24 12.55 o -8 2 3 0.01 0.06 7.60 o -7 2 3 227.65 242.53 12.78 o -6 2 3 5.67 9.73 5.50 o -5 2 3 1132.88 1242.07 31.61 o -4 2 3 376.40 433.50 14.48 o -3 2 3 274.60 368.32 21.24 o -2 2 3 330.64 384.28 11.48 o -1 2 3 635.38 669.20 17.99 o 0 2 3 0.09 4.56 3.25 o 1 2 3 53.55 51.16 3.85 o 2 2 3 36.56 42.02 7.12 o 3 2 3 849.49 832.12 31.31 o 4 2 3 67.32 73.08 5.42 o 5 2 3 77.74 88.49 8.02 o 6 2 3 182.67 185.71 16.93 o 7 2 3 18.08 15.20 8.76 o 8 2 3 7.15 13.23 10.96 o 9 2 3 5.12 6.08 12.91 o -9 3 3 391.45 388.46 24.67 o -8 3 3 1603.08 1531.31 41.43 o -7 3 3 1011.99 1015.33 29.82 o -6 3 3 123.40 133.85 10.52 o -5 3 3 1320.27 1374.07 35.77 o -4 3 3 395.13 401.77 14.27 o -3 3 3 3418.02 3453.76 69.61 o -2 3 3 441.36 442.61 13.88 o -1 3 3 563.06 476.20 13.09 o 0 3 3 2030.09 1930.62 39.04 o 1 3 3 391.05 364.41 13.74 o 2 3 3 784.41 763.79 21.17 o 3 3 3 109.87 104.22 7.81 o 4 3 3 3644.35 3383.42 78.43 o 5 3 3 823.16 812.48 29.71 o 6 3 3 406.53 431.83 23.34 o 7 3 3 972.18 966.63 36.37 o 8 3 3 304.04 290.57 28.62 o -8 4 3 94.25 85.70 17.31 o -7 4 3 33.27 37.11 10.95 o -6 4 3 84.18 91.91 12.23 o -5 4 3 48.67 51.94 8.97 o -4 4 3 10.91 0.37 9.50 o -3 4 3 223.40 235.10 10.86 o -2 4 3 76.97 80.79 7.23 o -1 4 3 3.68 9.08 6.06 o 0 4 3 91.84 76.83 6.49 o 1 4 3 29.69 24.27 7.32 o 2 4 3 916.54 900.21 25.65 o 3 4 3 1.49 14.31 9.68 o 4 4 3 446.33 432.06 27.05 o 5 4 3 8.68 2.91 10.84 o 6 4 3 35.89 24.64 12.60 o 7 4 3 196.24 214.93 27.79 o -6 5 3 363.46 360.14 23.34 o -5 5 3 1210.01 1279.16 42.88 o -4 5 3 118.57 142.61 16.05 o -3 5 3 1695.87 1725.16 38.84 o -2 5 3 1606.16 1563.15 35.68 o -1 5 3 659.36 670.97 25.29 o 0 5 3 458.19 479.83 20.63 o 1 5 3 422.01 408.63 21.28 o 2 5 3 1076.35 1107.52 37.88 o 3 5 3 64.79 80.42 18.94 o 4 5 3 68.72 70.75 14.76 o 5 5 3 371.37 319.00 34.42 o -1 6 3 8.42 -6.48 10.19 o -11 0 4 479.88 468.44 42.33 o -10 0 4 308.21 305.96 40.22 o -9 0 4 1791.79 1718.93 82.38 o -8 0 4 6214.31 6327.37 250.90 o -7 0 4 1627.25 1776.18 79.54 o -6 0 4 906.97 1021.46 49.25 o -5 0 4 946.61 949.95 63.53 o -4 0 4 1940.78 2180.01 71.32 o -3 0 4 1490.56 1510.58 62.53 o -2 0 4 5770.88 5910.32 158.82 o -1 0 4 1683.16 1638.01 46.30 o 0 0 4 1014.12 1016.59 30.31 o 1 0 4 859.10 875.90 53.59 o 2 0 4 82.45 78.64 7.56 o 3 0 4 3152.96 3106.18 88.56 o 4 0 4 1333.94 1417.72 44.40 o 5 0 4 8498.10 8369.07 230.47 o 6 0 4 824.59 841.61 31.98 o 7 0 4 50.28 35.72 11.47 o 8 0 4 73.67 59.70 13.95 o 9 0 4 3.36 -4.22 13.19 o -11 1 4 167.33 166.91 19.51 o -10 1 4 746.43 716.17 33.56 o -9 1 4 244.05 257.52 14.18 o -8 1 4 30.71 27.42 6.70 o -7 1 4 61.14 46.97 6.49 o -6 1 4 45.31 60.74 6.21 o -5 1 4 1039.27 1075.59 27.00 o -4 1 4 1669.17 1957.24 44.82 o -3 1 4 427.65 378.86 11.21 o -2 1 4 2340.52 2316.87 46.89 o -1 1 4 3459.88 3322.76 95.48 o 0 1 4 559.50 507.10 11.61 o 1 1 4 2569.37 2559.65 50.30 o 2 1 4 3002.21 3164.65 58.44 o 3 1 4 134.90 140.24 6.93 o 4 1 4 40.18 38.87 6.66 o 5 1 4 89.50 98.26 8.96 o 6 1 4 4.66 -6.79 6.79 o 7 1 4 261.51 255.78 16.40 o 8 1 4 33.64 25.17 11.93 o 9 1 4 334.17 301.66 21.65 o -10 2 4 356.01 349.03 20.25 o -9 2 4 366.04 361.13 17.63 o -8 2 4 245.01 268.63 14.27 o -7 2 4 616.60 623.74 20.56 o -6 2 4 1408.52 1385.98 35.41 o -5 2 4 2452.20 2440.52 56.65 o -4 2 4 587.11 546.50 18.06 o -3 2 4 1798.00 1912.11 40.69 o -2 2 4 809.59 751.07 18.47 o -1 2 4 36.06 75.55 5.51 o 0 2 4 3042.29 2850.44 57.81 o 1 2 4 8062.52 8145.88 193.88 o 2 2 4 8017.28 7755.40 205.76 o 3 2 4 384.50 389.11 18.01 o 4 2 4 81.64 67.54 5.07 o 5 2 4 575.46 572.83 21.06 o 6 2 4 155.76 167.94 13.88 o 7 2 4 558.54 546.44 26.15 o 8 2 4 879.62 871.29 41.73 o -9 3 4 2.12 14.90 8.06 o -8 3 4 698.84 623.82 22.34 o -7 3 4 56.76 39.51 14.95 o -6 3 4 638.20 644.87 21.35 o -5 3 4 4.71 0.70 6.05 o -4 3 4 1162.86 1190.36 32.00 o -3 3 4 109.55 108.09 9.55 o -2 3 4 933.37 992.11 23.42 o -1 3 4 422.86 472.91 13.00 o 0 3 4 199.25 206.74 8.31 o 1 3 4 561.33 510.34 25.77 o 2 3 4 17.77 16.78 4.53 o 3 3 4 47.70 44.31 9.13 o 4 3 4 36.01 33.73 9.72 o 5 3 4 586.07 615.12 30.69 o 6 3 4 19.43 14.26 10.80 o 7 3 4 0.49 4.79 11.39 o -8 4 4 1061.92 1018.36 38.74 o -7 4 4 342.57 337.09 18.86 o -6 4 4 50.46 65.65 9.99 o -5 4 4 685.16 713.46 42.20 o -4 4 4 1172.27 1202.25 31.21 o -3 4 4 1168.62 1133.92 26.78 o -2 4 4 1502.00 1501.61 33.12 o -1 4 4 1976.29 1972.74 41.34 o 0 4 4 288.70 265.31 10.33 o 1 4 4 645.65 615.15 19.71 o 2 4 4 77.06 81.38 11.40 o 3 4 4 29.84 31.89 12.14 o 4 4 4 1806.26 1784.21 53.52 o 5 4 4 514.36 508.88 26.48 o 6 4 4 584.19 579.94 29.80 o -6 5 4 140.09 139.47 14.64 o -5 5 4 1.60 -2.17 10.60 o -4 5 4 28.01 34.44 9.22 o -3 5 4 95.83 94.64 9.13 o -2 5 4 0.00 -6.38 6.38 o -1 5 4 277.39 256.45 13.90 o 0 5 4 11.71 7.84 7.81 o 1 5 4 152.01 140.76 17.05 o 2 5 4 2.08 -0.57 14.77 o 3 5 4 16.46 0.15 11.74 o 4 5 4 199.18 186.02 18.58 o -11 1 5 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