#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:34:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181071 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215187.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_2215187_Fobs loop_ _publ_author_name 'Hao, Lujiang' 'Yu, Tongli' _publ_section_title ; Bis(pyrazine-2-carboxylato-\k^2^N^1^,O^2^)nickel(II) dihydrate ; _journal_coeditor_code KP2122 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2415 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 75.065 _cell_angle_beta 84.298 _cell_angle_gamma 71.503 _cell_length_a 5.5576 _cell_length_b 7.3252 _cell_length_c 9.3021 _exptl_crystal_F_000 174.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file kp2122Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 104.09 _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' 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 12.89 18.34 2.35 o 3 0 0 163.10 165.03 6.96 o 4 0 0 337.77 323.76 11.79 o 5 0 0 70.76 68.42 6.19 o 6 0 0 82.77 89.33 8.94 o -5 1 0 123.21 125.49 6.67 o -4 1 0 278.27 291.49 11.74 o -3 1 0 121.26 138.65 7.41 o -2 1 0 76.54 83.37 4.79 o -1 1 0 772.74 682.24 9.67 o 0 1 0 522.66 632.83 6.32 o 1 1 0 1427.36 1375.73 52.12 o 2 1 0 117.67 137.66 4.34 o 3 1 0 516.69 464.72 7.60 o 4 1 0 280.29 265.52 7.12 o 5 1 0 52.88 48.23 6.23 o 6 1 0 27.64 29.18 5.96 o -5 2 0 70.89 80.84 8.85 o -4 2 0 14.33 14.63 4.25 o -3 2 0 1226.29 1176.69 21.23 o -2 2 0 275.14 277.30 9.12 o -1 2 0 347.05 376.76 8.58 o 0 2 0 903.49 876.00 15.20 o 1 2 0 2.51 1.77 0.66 o 2 2 0 29.58 37.70 4.25 o 3 2 0 1282.64 1293.99 43.85 o 4 2 0 153.75 132.97 4.95 o 5 2 0 2.15 1.17 3.34 o 6 2 0 152.16 146.69 10.66 o -5 3 0 28.79 26.83 6.50 o -4 3 0 29.74 31.07 5.69 o -3 3 0 92.91 99.45 7.77 o -2 3 0 576.17 515.41 13.55 o -1 3 0 481.87 494.81 11.29 o 1 3 0 665.81 613.15 33.74 o 2 3 0 157.93 177.87 7.36 o 3 3 0 319.89 316.55 15.08 o 4 3 0 103.87 119.41 7.77 o 5 3 0 40.10 45.16 6.05 o 6 3 0 50.05 57.54 7.59 o -4 4 0 81.58 78.04 8.94 o -3 4 0 144.19 148.59 9.85 o -2 4 0 39.36 45.89 5.87 o -1 4 0 16.74 11.65 3.34 o 0 4 0 1262.43 1427.57 45.80 o 1 4 0 488.61 503.91 19.38 o 2 4 0 11.20 15.17 1.28 o 3 4 0 415.71 439.53 11.56 o 4 4 0 229.56 227.90 10.12 o 5 4 0 44.79 35.86 5.60 o 6 4 0 10.18 9.12 4.34 o -3 5 0 41.37 36.13 6.23 o -2 5 0 126.40 140.64 9.30 o -1 5 0 96.34 106.32 7.41 o 0 5 0 225.23 211.96 7.68 o 1 5 0 213.46 222.38 6.43 o 2 5 0 7.37 8.72 2.03 o 3 5 0 102.67 108.35 6.55 o 4 5 0 148.91 149.49 8.58 o 5 5 0 155.60 158.98 9.94 o 6 5 0 3.56 2.44 3.97 o -2 6 0 146.08 128.08 9.76 o -1 6 0 36.93 40.11 5.60 o 0 6 0 172.01 171.53 9.24 o 1 6 0 86.70 87.58 4.47 o 2 6 0 73.93 73.00 4.23 o 3 6 0 62.61 63.09 4.22 o 4 6 0 120.47 117.00 5.89 o 5 6 0 8.77 12.92 3.13 o -1 7 0 22.81 15.08 5.06 o 0 7 0 19.84 23.20 3.48 o 1 7 0 28.07 34.14 5.42 o 2 7 0 248.10 264.39 12.01 o 3 7 0 41.66 39.47 5.69 o 4 7 0 42.91 43.45 6.14 o 5 7 0 1.99 -0.54 3.16 o 0 8 0 5.63 -0.36 3.88 o 1 8 0 108.82 109.84 9.12 o 2 8 0 2.54 3.97 3.97 o 3 8 0 76.30 78.04 8.22 o -3 -8 1 27.58 27.46 5.51 o -2 -8 1 1.79 -2.71 3.43 o -1 -8 1 111.17 101.89 8.58 o -4 -7 1 90.68 101.26 8.76 o -3 -7 1 73.11 76.87 7.50 o -2 -7 1 77.32 83.28 7.59 o -1 -7 1 1.74 -2.62 2.62 o 0 -7 1 39.43 38.75 5.42 o 1 -7 1 70.46 67.38 7.68 o -5 -6 1 0.86 -1.43 2.27 o -4 -6 1 98.08 101.88 5.68 o -3 -6 1 116.80 119.16 6.50 o -2 -6 1 86.20 88.61 6.01 o -1 -6 1 71.87 72.32 4.45 o 0 -6 1 256.13 252.39 11.17 o 1 -6 1 1.22 0.81 3.34 o 2 -6 1 143.31 144.52 10.03 o -6 -5 1 48.89 54.29 7.77 o -5 -5 1 90.74 97.19 8.22 o -4 -5 1 36.13 38.21 5.33 o -3 -5 1 19.55 18.52 3.43 o -2 -5 1 67.27 62.32 4.97 o -1 -5 1 310.29 314.34 9.20 o 0 -5 1 401.81 418.52 17.62 o 1 -5 1 68.79 59.16 6.05 o 2 -5 1 28.77 30.89 5.60 o 3 -5 1 115.30 117.88 9.57 o -6 -4 1 35.77 37.31 6.50 o -5 -4 1 229.05 238.28 12.01 o -4 -4 1 31.52 32.43 4.88 o -3 -4 1 241.44 247.41 9.48 o -2 -4 1 3.99 6.41 1.72 o -1 -4 1 1033.41 978.40 42.92 o 0 -4 1 286.82 318.15 7.09 o 1 -4 1 10.34 9.30 3.16 o 2 -4 1 62.71 57.27 6.14 o 3 -4 1 306.49 304.04 13.37 o 4 -4 1 89.48 94.21 9.21 o -6 -3 1 49.59 43.54 7.05 o -5 -3 1 15.12 28.45 5.15 o -4 -3 1 61.82 57.09 5.87 o -3 -3 1 404.36 409.63 11.56 o -2 -3 1 823.67 861.36 14.09 o -1 -3 1 201.50 230.25 12.67 o 0 -3 1 646.50 596.20 5.99 o 1 -3 1 79.50 98.20 7.54 o 2 -3 1 208.96 195.20 8.85 o 3 -3 1 154.41 140.19 9.03 o 4 -3 1 55.95 57.72 7.14 o 5 -3 1 53.37 61.06 8.31 o -6 -2 1 133.73 136.67 10.57 o -5 -2 1 3.60 5.96 3.70 o -4 -2 1 86.79 83.28 7.05 o -3 -2 1 550.79 566.91 7.30 o -2 -2 1 592.92 584.69 11.88 o -1 -2 1 218.38 224.16 2.79 o 0 -2 1 123.55 134.64 2.51 o 1 -2 1 1648.14 1430.06 16.89 o 2 -2 1 226.26 235.93 8.67 o 3 -2 1 562.83 567.89 15.17 o 4 -2 1 10.54 13.28 4.25 o 5 -2 1 57.47 59.16 7.86 o -6 -1 1 66.66 68.02 8.04 o -5 -1 1 107.36 111.92 8.58 o -4 -1 1 90.21 96.89 4.78 o -3 -1 1 698.08 718.46 9.26 o -2 -1 1 436.60 424.99 5.41 o -1 -1 1 110.03 113.09 1.91 o 0 -1 1 669.89 623.74 13.01 o 2 -1 1 431.44 335.20 9.12 o 3 -1 1 429.62 433.75 12.37 o 4 -1 1 267.83 262.40 11.29 o 5 -1 1 37.34 34.96 6.14 o -6 0 1 55.64 59.44 7.86 o -5 0 1 178.20 174.77 10.30 o -4 0 1 96.44 89.08 8.26 o -3 0 1 4.45 2.44 1.66 o -2 0 1 2026.57 1936.78 63.55 o -1 0 1 726.29 743.28 10.21 o 0 0 1 2994.90 2623.92 23.94 o 3 0 1 551.71 497.88 12.01 o 4 0 1 532.58 505.02 14.18 o 5 0 1 17.95 16.08 4.34 o 6 0 1 74.32 80.57 8.67 o -5 1 1 104.16 106.77 11.79 o -4 1 1 18.97 20.54 3.22 o -3 1 1 337.43 305.67 10.03 o -2 1 1 407.81 428.78 9.76 o -1 1 1 725.52 739.69 10.12 o 0 1 1 1245.64 1209.39 10.03 o 2 1 1 729.90 660.20 10.03 o 3 1 1 196.35 193.57 6.96 o 4 1 1 259.00 223.11 9.12 o 5 1 1 16.24 11.89 2.81 o 6 1 1 50.47 56.00 7.50 o -5 2 1 125.96 123.42 6.87 o -4 2 1 13.53 16.98 4.79 o -3 2 1 675.66 683.15 16.17 o -2 2 1 936.70 881.32 15.63 o -1 2 1 5.33 3.16 1.90 o 0 2 1 426.66 420.30 5.36 o 1 2 1 3278.48 3146.26 170.81 o 2 2 1 841.71 796.30 7.53 o 3 2 1 822.97 757.71 9.25 o 4 2 1 1.73 -0.26 1.73 o 5 2 1 39.53 45.89 5.87 o 6 2 1 81.90 92.77 8.94 o -5 3 1 15.29 12.85 3.77 o -4 3 1 27.36 28.63 5.78 o -3 3 1 598.91 600.68 16.62 o -2 3 1 406.25 414.60 12.19 o -1 3 1 122.59 92.13 5.51 o 0 3 1 2.85 2.56 0.77 o 1 3 1 1100.19 1065.09 71.21 o 2 3 1 297.15 299.57 7.10 o 3 3 1 120.07 125.35 6.23 o 4 3 1 155.57 169.63 8.67 o 5 3 1 51.68 48.69 5.96 o 6 3 1 77.04 80.93 8.22 o -4 4 1 80.67 75.42 8.40 o -3 4 1 2.28 2.44 3.97 o -2 4 1 471.69 482.26 14.45 o -1 4 1 60.24 56.36 5.42 o 0 4 1 865.03 866.83 30.26 o 1 4 1 447.71 463.37 9.03 o 2 4 1 101.81 106.87 2.82 o 3 4 1 58.64 53.22 3.47 o 4 4 1 170.73 179.48 8.58 o 5 4 1 74.54 87.44 7.59 o 6 4 1 3.77 0.72 3.70 o -3 5 1 33.53 38.30 6.32 o -2 5 1 63.18 52.66 6.59 o -1 5 1 126.27 124.29 7.86 o 0 5 1 203.83 210.60 7.99 o 1 5 1 387.96 390.00 7.37 o 2 5 1 19.86 23.83 1.82 o 3 5 1 196.67 203.34 8.36 o 4 5 1 164.26 167.06 12.69 o 5 5 1 57.86 52.75 6.41 o 6 5 1 1.04 2.89 3.97 o -3 6 1 46.38 58.35 8.22 o -2 6 1 198.52 189.06 11.11 o -1 6 1 56.39 50.85 6.32 o 0 6 1 20.25 19.78 3.13 o 1 6 1 119.01 116.75 12.28 o 2 6 1 262.22 264.21 10.93 o 3 6 1 0.88 -0.54 2.62 o 4 6 1 137.33 132.42 8.94 o 5 6 1 17.61 18.70 4.79 o -1 7 1 14.53 12.19 4.97 o 0 7 1 42.89 36.83 3.93 o 1 7 1 112.14 104.69 8.04 o 2 7 1 126.25 118.96 8.40 o 3 7 1 18.68 18.61 4.52 o 4 7 1 12.67 15.45 4.61 o 5 7 1 3.84 5.06 3.97 o 0 8 1 0.49 -3.07 3.25 o 1 8 1 112.49 92.95 8.40 o 2 8 1 35.73 32.79 6.14 o 3 8 1 26.47 23.12 5.51 o 4 8 1 24.27 25.83 5.87 o -4 -7 2 79.74 70.39 6.19 o -3 -7 2 63.11 58.55 5.06 o -2 -7 2 0.37 1.90 2.26 o -1 -7 2 32.60 42.53 3.93 o 0 -7 2 93.78 89.15 7.50 o -5 -6 2 15.48 14.63 4.97 o -4 -6 2 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o 5 3 2 109.30 105.14 7.86 o 6 3 2 30.42 32.43 5.87 o -4 4 2 108.47 120.95 6.80 o -3 4 2 8.35 5.78 4.25 o -2 4 2 789.20 820.62 18.70 o -1 4 2 229.65 246.95 9.39 o 0 4 2 230.14 263.64 7.27 o 1 4 2 263.05 245.55 7.41 o 2 4 2 2.88 4.49 1.08 o 3 4 2 56.77 59.20 2.69 o 4 4 2 453.95 497.52 13.37 o 5 4 2 55.73 60.79 6.50 o 6 4 2 0.82 8.04 4.34 o -3 5 2 4.09 6.77 4.25 o -2 5 2 92.47 96.20 7.95 o -1 5 2 422.43 425.35 13.55 o 0 5 2 331.98 347.75 10.61 o 1 5 2 12.73 11.13 2.10 o 2 5 2 148.12 145.23 11.07 o 3 5 2 147.92 145.91 5.10 o 4 5 2 113.39 127.95 5.50 o 5 5 2 26.84 22.43 3.35 o 6 5 2 4.97 2.17 3.88 o -3 6 2 38.82 30.26 6.77 o -2 6 2 98.14 100.44 8.67 o -1 6 2 59.87 63.14 6.68 o 0 6 2 5.72 4.53 2.51 o 1 6 2 290.46 291.11 12.87 o 2 6 2 180.30 173.14 13.59 o 3 6 2 10.32 12.19 3.79 o 4 6 2 125.24 123.39 8.94 o 5 6 2 33.89 37.31 5.96 o -2 7 2 34.73 28.45 6.23 o -1 7 2 46.84 51.49 6.77 o 0 7 2 27.12 23.14 3.93 o 1 7 2 66.22 60.07 4.58 o 2 7 2 125.76 131.88 8.85 o 3 7 2 5.22 6.96 3.61 o 4 7 2 24.02 25.11 5.42 o 5 7 2 20.69 18.16 5.42 o 0 8 2 10.52 13.91 3.34 o 1 8 2 76.74 63.95 7.41 o 2 8 2 37.56 41.64 6.41 o 3 8 2 18.48 16.71 4.97 o 4 8 2 5.82 2.89 4.25 o -3 -7 3 28.02 29.66 3.92 o -2 -7 3 13.03 16.42 3.09 o -1 -7 3 45.68 47.42 6.05 o 0 -7 3 124.57 149.40 9.76 o -4 -6 3 75.32 76.48 7.14 o -3 -6 3 37.18 34.58 3.76 o -2 -6 3 37.29 39.97 4.11 o -1 -6 3 0.93 3.08 2.13 o 0 -6 3 273.38 280.38 11.92 o 1 -6 3 84.91 94.48 5.56 o 2 -6 3 17.19 9.39 5.06 o -5 -5 3 48.56 58.53 7.59 o -4 -5 3 16.74 12.92 4.61 o -3 -5 3 151.01 150.28 6.29 o -2 -5 3 152.17 150.45 14.00 o -1 -5 3 152.70 172.14 7.00 o 0 -5 3 34.48 31.33 3.16 o 1 -5 3 37.72 44.61 3.96 o 2 -5 3 90.46 93.49 8.04 o 3 -5 3 72.42 59.53 7.77 o -5 -4 3 75.99 75.51 7.95 o -4 -4 3 5.12 1.72 3.34 o -3 -4 3 148.36 139.74 8.40 o -2 -4 3 390.83 378.97 27.28 o -1 -4 3 325.78 358.49 34.78 o 0 -4 3 78.11 75.20 3.16 o 1 -4 3 250.58 244.48 7.14 o 2 -4 3 3.16 7.41 3.61 o 3 -4 3 206.07 202.42 11.47 o 4 -4 3 32.93 30.89 6.86 o -6 -3 3 60.99 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81.66 8.04 o 4 0 8 21.69 20.78 5.33 o -3 1 8 68.00 74.16 7.68 o -2 1 8 0.65 0.49 2.14 o -1 1 8 132.65 132.02 10.39 o 0 1 8 158.11 154.06 17.84 o 1 1 8 81.87 76.44 14.77 o 2 1 8 64.55 65.92 9.30 o 3 1 8 58.69 51.22 6.59 o 4 1 8 3.61 2.71 3.52 o -2 2 8 279.26 312.17 12.74 o -1 2 8 7.18 10.39 3.79 o 0 2 8 75.81 78.31 7.14 o 1 2 8 74.74 76.15 7.05 o 2 2 8 79.30 81.75 7.14 o 3 2 8 66.05 68.47 7.14 o 4 2 8 39.49 36.49 6.14 o -3 3 8 75.46 87.08 8.58 o -2 3 8 149.57 144.98 9.76 o -1 3 8 37.76 38.21 5.51 o 0 3 8 59.58 54.29 6.23 o 1 3 8 10.37 10.30 3.79 o 2 3 8 122.87 131.16 8.67 o 3 3 8 41.18 37.40 5.69 o 4 3 8 6.57 4.97 3.70 o 5 3 8 7.10 5.78 4.61 o -2 4 8 30.40 36.04 6.32 o -1 4 8 16.89 17.61 4.97 o 0 4 8 87.56 93.40 7.68 o 1 4 8 184.64 173.25 9.85 o 2 4 8 4.57 6.41 3.43 o 3 4 8 22.02 28.45 5.42 o 4 4 8 45.87 41.82 6.23 o -2 5 8 0.97 0.00 4.25 o -1 5 8 33.02 40.20 6.59 o 0 5 8 72.31 76.42 7.50 o 1 5 8 59.22 65.13 6.86 o 2 5 8 9.31 10.12 4.06 o 3 5 8 21.36 15.81 4.61 o 4 5 8 42.26 46.97 6.41 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29.36 5.69 o 1 2 10 40.93 51.40 6.86 o 2 2 10 64.52 59.71 7.23 o 3 2 10 4.41 8.85 4.61 o -1 3 10 4.71 6.41 4.16 o 0 3 10 48.10 49.32 6.59 o 1 3 10 63.06 77.95 7.86 o 2 3 10 40.19 42.45 6.77 o 3 3 10 5.00 6.68 4.25 o -1 4 10 64.50 66.39 7.95 o 0 4 10 0.93 3.88 4.16 o 1 4 10 33.25 34.41 6.05 o 2 4 10 24.23 23.21 5.33 o 3 4 10 10.92 6.50 4.34 o 0 5 10 9.38 6.32 4.43 o 1 5 10 23.92 25.74 5.87 o 2 5 10 0.12 3.25 3.79 o 0 2 11 31.09 41.64 6.68 o 1 2 11 11.43 5.78 4.34 o 1 3 11 36.83 44.71 6.86 o