#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/56/2235624.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_2235624_Fobs loop_ _publ_author_name 'Pang, Ting' 'Liu, Jia-Cheng' 'Sun, Zan' 'Xiao, Chao-Hu' 'Cao, Ping' _publ_section_title ; Aqua[1-(pyrazin-2-yl)ethanone oximato-\k^2^N,N'][1-(pyrazin-2-yl)ethanone oxime-\k^2^N,N'](thiocyanato-\kN)nickel(II) ; _journal_coeditor_code SU2441 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m883 _journal_volume 68 _journal_year 2012 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.220 _cell_angle_gamma 90.000 _cell_length_a 11.9168 _cell_length_b 11.8995 _cell_length_c 12.3545 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file su2441Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cc in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 423.18 _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' 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 0 0 -14 1212.89 1285.52 82.72 o 4 0 -14 381.04 405.19 43.36 o 1 1 -14 1071.10 1079.38 52.73 o 3 1 -14 811.65 768.73 42.18 o 5 1 -14 485.21 532.10 34.01 o 7 1 -14 1572.43 1578.92 73.25 o 0 2 -14 641.68 592.31 40.72 o 2 2 -14 15.59 6.77 24.39 o 4 2 -14 906.10 935.45 65.08 o 6 2 -14 1186.41 1148.56 61.02 o 8 2 -14 307.27 300.14 56.23 o 1 3 -14 257.64 287.26 47.42 o 3 3 -14 73.35 73.16 32.51 o 7 3 -14 540.80 515.01 42.01 o 2 4 -14 66.19 55.55 31.16 o 4 4 -14 512.57 543.46 52.86 o 6 4 -14 232.72 199.18 33.87 o -1 1 -13 34.92 60.29 21.07 o 1 1 -13 164.43 116.84 22.50 o 3 1 -13 262.17 229.56 26.34 o 5 1 -13 7.25 11.52 15.33 o 7 1 -13 174.15 137.09 20.18 o 9 1 -13 30.42 15.46 15.54 o -2 2 -13 431.51 469.37 36.41 o 0 2 -13 552.96 542.08 37.38 o 2 2 -13 553.61 547.19 35.46 o 4 2 -13 1060.77 1029.19 65.09 o 6 2 -13 389.08 405.20 36.59 o 8 2 -13 134.87 117.76 20.05 o 10 2 -13 167.09 136.41 26.42 o -1 3 -13 617.09 580.11 55.57 o 1 3 -13 594.29 521.83 51.50 o 3 3 -13 818.50 813.40 59.65 o 5 3 -13 882.71 874.61 38.60 o 7 3 -13 340.41 349.18 26.03 o 9 3 -13 154.39 117.05 20.82 o 0 4 -13 295.48 311.66 47.43 o 2 4 -13 279.96 273.72 42.01 o 4 4 -13 830.33 877.12 61.01 o 6 4 -13 1534.31 1648.11 75.96 o 8 4 -13 383.10 391.28 29.12 o 1 5 -13 96.61 111.09 33.87 o 3 5 -13 1330.42 1335.88 78.66 o 5 5 -13 1628.23 1591.24 75.97 o 7 5 -13 695.81 719.76 50.15 o 2 6 -13 704.81 727.90 59.64 o 4 6 -13 986.60 961.27 67.79 o 6 6 -13 1368.64 1425.38 70.52 o 3 7 -13 840.88 904.20 67.78 o 5 7 -13 851.60 870.31 55.58 o -4 0 -12 489.26 489.24 55.57 o -2 0 -12 292.20 306.24 42.01 o 0 0 -12 772.95 779.51 58.29 o 4 0 -12 2445.55 2501.20 108.63 o 6 0 -12 436.27 437.75 33.88 o 8 0 -12 735.93 774.36 34.51 o 10 0 -12 2287.23 2557.21 118.09 o -3 1 -12 1076.82 1119.30 53.69 o -1 1 -12 1975.24 1893.92 71.01 o 1 1 -12 983.85 960.58 43.62 o 3 1 -12 1080.87 1096.97 46.50 o 5 1 -12 1820.98 1872.53 41.83 o 7 1 -12 789.98 766.67 34.15 o 9 1 -12 887.91 895.85 40.33 o 11 1 -12 960.94 981.43 43.96 o -4 2 -12 759.16 679.05 43.60 o -2 2 -12 554.11 547.48 36.89 o 0 2 -12 429.93 430.76 31.13 o 2 2 -12 2088.50 1961.68 68.15 o 4 2 -12 498.75 517.02 28.94 o 6 2 -12 317.87 319.47 23.90 o 8 2 -12 1132.73 1143.53 44.79 o 10 2 -12 1307.66 1369.17 51.36 o -3 3 -12 840.30 893.37 69.14 o -1 3 -12 353.91 345.56 42.01 o 1 3 -12 694.25 692.69 52.87 o 3 3 -12 61.73 71.80 24.39 o 5 3 -12 514.46 538.12 29.12 o 7 3 -12 476.73 478.79 28.56 o 9 3 -12 197.38 188.06 23.34 o 11 3 -12 221.76 169.07 24.08 o -2 4 -12 59.89 54.19 29.81 o 0 4 -12 536.22 523.16 51.50 o 2 4 -12 305.63 268.31 36.59 o 4 4 -12 705.09 690.39 33.78 o 6 4 -12 326.37 327.51 24.31 o 8 4 -12 182.52 265.59 26.33 o 10 4 -12 566.21 583.15 35.11 o -3 5 -12 38.84 55.54 33.87 o -1 5 -12 157.11 200.52 39.29 o 1 5 -12 354.59 302.19 39.30 o 3 5 -12 413.36 414.69 44.72 o 5 5 -12 88.62 87.70 17.70 o 7 5 -12 109.36 116.22 37.94 o 9 5 -12 91.58 108.98 21.41 o -2 6 -12 180.88 199.17 43.36 o 0 6 -12 39.97 33.87 27.10 o 2 6 -12 817.08 733.41 58.29 o 4 6 -12 157.52 116.07 20.05 o 6 6 -12 158.37 135.49 28.45 o 8 6 -12 59.39 59.41 19.20 o -1 7 -12 47.90 42.00 29.80 o 1 7 -12 376.31 392.99 47.43 o 3 7 -12 1031.71 973.52 67.79 o 5 7 -12 233.52 172.08 31.16 o 7 7 -12 42.87 36.69 17.24 o 2 8 -12 472.90 485.17 51.50 o 4 8 -12 897.48 838.38 45.42 o 6 8 -12 557.32 559.74 46.08 o -5 1 -11 69.56 57.58 22.03 o -3 1 -11 21.75 0.72 16.20 o -1 1 -11 100.04 94.07 19.62 o 1 1 -11 33.63 21.00 14.37 o 3 1 -11 545.85 554.15 30.67 o 5 1 -11 324.30 335.64 13.75 o 7 1 -11 69.20 77.67 11.59 o 9 1 -11 345.01 293.23 19.54 o 11 1 -11 30.48 34.51 14.24 o -4 2 -11 425.90 452.55 34.97 o -2 2 -11 448.61 447.30 40.66 o 0 2 -11 251.51 271.47 26.02 o 2 2 -11 1047.78 1099.36 45.54 o 4 2 -11 2270.17 2275.40 53.34 o 6 2 -11 1022.83 971.52 38.21 o 8 2 -11 76.44 99.91 17.90 o 10 2 -11 274.11 326.35 25.71 o 12 2 -11 127.52 113.11 22.46 o -5 3 -11 433.92 468.89 51.50 o -3 3 -11 1557.31 1500.34 84.11 o -1 3 -11 1083.56 1050.96 65.09 o 1 3 -11 1721.95 1719.30 84.13 o 3 3 -11 2303.36 2247.19 101.84 o 5 3 -11 1143.78 1192.34 42.60 o 7 3 -11 814.09 786.12 35.32 o 9 3 -11 967.98 1007.06 41.89 o 11 3 -11 298.21 347.21 28.32 o -4 4 -11 1179.70 1193.31 75.94 o -2 4 -11 1228.18 1232.77 74.59 o 0 4 -11 374.11 344.22 39.30 o 2 4 -11 570.16 599.11 47.44 o 4 4 -11 1051.52 1020.09 39.17 o 6 4 -11 891.66 885.43 36.83 o 8 4 -11 1204.39 1201.58 62.38 o 10 4 -11 1096.23 1080.51 50.17 o -3 5 -11 742.29 767.24 62.36 o -1 5 -11 795.26 783.58 61.01 o 1 5 -11 739.10 791.69 56.94 o 3 5 -11 431.58 435.87 26.63 o 5 5 -11 1909.35 1907.81 49.19 o 7 5 -11 1303.31 1353.70 49.22 o 9 5 -11 1549.76 1493.98 53.88 o 11 5 -11 289.58 237.27 36.59 o -4 6 -11 707.15 707.56 63.71 o -2 6 -11 828.77 835.08 63.72 o 0 6 -11 444.59 474.33 47.43 o 2 6 -11 1875.03 1906.61 94.99 o 4 6 -11 2613.76 2690.86 76.76 o 6 6 -11 1260.55 1272.82 48.15 o 8 6 -11 1190.29 1181.44 47.69 o 10 6 -11 820.40 762.22 40.33 o -3 7 -11 417.39 443.14 50.14 o -1 7 -11 91.02 92.13 31.16 o 1 7 -11 404.05 448.57 46.08 o 3 7 -11 1016.87 1010.14 43.43 o 5 7 -11 988.41 974.54 34.31 o 7 7 -11 617.13 630.34 34.01 o 9 7 -11 655.71 603.75 36.08 o -2 8 -11 194.88 230.34 43.36 o 0 8 -11 218.32 165.30 37.94 o 2 8 -11 239.89 323.84 46.07 o 4 8 -11 760.07 738.56 37.05 o 6 8 -11 176.35 205.07 24.30 o 8 8 -11 193.21 201.31 33.20 o 1 9 -11 895.22 906.96 66.43 o 3 9 -11 169.09 199.17 37.94 o 5 9 -11 150.93 138.20 29.81 o -6 0 -10 621.99 540.81 52.86 o -4 0 -10 864.75 879.90 63.72 o -2 0 -10 935.95 954.61 62.37 o 0 0 -10 1698.12 1608.25 78.72 o 2 0 -10 2732.27 2687.79 111.42 o 4 0 -10 4730.96 4969.01 94.36 o 6 0 -10 2784.76 2828.19 72.93 o 8 0 -10 2868.40 2820.30 75.24 o 10 0 -10 612.74 602.06 31.59 o 12 0 -10 865.37 894.97 41.30 o -7 1 -10 34.21 22.13 20.05 o -5 1 -10 1208.44 1223.24 77.30 o -3 1 -10 1490.78 1502.70 57.56 o 1 1 -10 3497.52 3693.49 103.85 o 3 1 -10 6020.22 6168.85 114.31 o 5 1 -10 2579.01 2606.56 43.51 o 7 1 -10 223.58 230.68 13.46 o 9 1 -10 2473.36 2424.59 48.92 o 11 1 -10 1363.15 1365.17 42.66 o 13 1 -10 280.50 324.70 24.31 o -6 2 -10 289.13 260.35 33.20 o -4 2 -10 454.04 469.94 34.01 o -2 2 -10 1371.98 1376.18 54.19 o 0 2 -10 2787.84 2645.20 81.65 o 2 2 -10 2084.05 2112.95 65.76 o 4 2 -10 1576.16 1558.22 39.03 o 6 2 -10 177.37 193.03 23.14 o 8 2 -10 1559.79 1525.03 50.42 o 10 2 -10 776.20 709.41 43.38 o 12 2 -10 353.19 325.50 27.34 o -5 3 -10 1243.13 1205.62 77.30 o -3 3 -10 1630.24 1511.44 82.76 o -1 3 -10 82.30 67.74 24.39 o 1 3 -10 879.56 890.87 56.95 o 3 3 -10 3000.84 3035.35 63.26 o 5 3 -10 803.94 768.46 25.76 o 7 3 -10 31.02 47.57 18.97 o 9 3 -10 2189.23 2101.48 65.33 o 11 3 -10 555.65 568.89 33.18 o -6 4 -10 204.11 188.34 39.29 o -4 4 -10 164.46 176.14 35.23 o -2 4 -10 293.85 296.76 36.59 o 0 4 -10 871.27 831.16 55.59 o 2 4 -10 235.15 229.00 29.81 o 4 4 -10 5.45 -1.80 8.53 o 6 4 -10 936.21 898.23 42.04 o 8 4 -10 331.10 324.81 24.31 o 10 4 -10 2.30 -6.29 14.28 o 12 4 -10 150.73 137.13 24.39 o -5 5 -10 107.62 115.16 36.58 o -3 5 -10 402.79 363.19 42.01 o -1 5 -10 462.40 443.18 43.37 o 1 5 -10 271.55 265.59 32.52 o 3 5 -10 2189.88 2201.10 63.98 o 5 5 -10 813.94 804.08 28.41 o 7 5 -10 16.52 18.29 13.41 o 9 5 -10 237.66 210.36 40.65 o 11 5 -10 234.04 236.65 26.62 o -4 6 -10 297.14 280.49 44.72 o -2 6 -10 49.35 79.93 28.45 o 0 6 -10 64.21 66.38 25.74 o 2 6 -10 96.14 94.84 25.74 o 4 6 -10 821.87 800.85 28.51 o 6 6 -10 346.46 338.54 24.31 o 8 6 -10 67.31 88.84 19.09 o 10 6 -10 122.51 121.49 22.38 o -3 7 -10 147.62 128.71 35.23 o -1 7 -10 481.76 500.10 47.44 o 1 7 -10 660.92 657.43 51.51 o 3 7 -10 491.59 474.34 28.32 o 5 7 -10 933.14 930.83 32.27 o 7 7 -10 652.43 701.19 35.70 o 9 7 -10 365.81 355.56 28.65 o -2 8 -10 261.04 233.06 40.65 o 2 8 -10 1779.97 1788.33 92.27 o 4 8 -10 1458.78 1453.49 42.85 o 6 8 -10 416.20 414.04 49.46 o 8 8 -10 381.05 350.64 28.16 o -1 9 -10 495.08 512.29 52.86 o 1 9 -10 1705.32 1644.28 90.90 o 3 9 -10 933.76 940.35 41.30 o 5 9 -10 464.85 455.40 24.36 o 7 9 -10 648.40 690.33 38.63 o 0 10 -10 488.07 562.42 55.56 o 2 10 -10 1476.59 1368.55 84.09 o 4 10 -10 829.04 811.85 39.56 o 6 10 -10 150.16 125.92 33.87 o -7 1 -9 31.58 7.98 17.70 o -5 1 -9 61.89 52.09 26.42 o -3 1 -9 215.11 241.96 24.86 o -1 1 -9 17.16 6.77 11.50 o 1 1 -9 423.15 418.93 24.92 o 3 1 -9 144.02 142.52 10.42 o 5 1 -9 705.23 714.81 17.78 o 7 1 -9 581.85 589.13 19.32 o 9 1 -9 235.38 259.46 14.72 o 11 1 -9 235.42 217.43 15.95 o 13 1 -9 30.73 17.16 14.32 o -8 2 -9 89.91 40.64 28.45 o -6 2 -9 71.26 44.06 19.09 o -4 2 -9 748.00 708.37 37.86 o -2 2 -9 384.83 383.25 26.34 o 0 2 -9 863.62 808.54 35.48 o 2 2 -9 1032.75 1005.51 29.48 o 4 2 -9 346.72 382.80 14.29 o 6 2 -9 2794.20 2861.38 58.14 o 8 2 -9 2292.22 2195.94 49.39 o 10 2 -9 74.44 90.77 18.87 o 12 2 -9 139.58 172.44 24.08 o -7 3 -9 204.76 222.21 42.00 o -5 3 -9 1271.35 1228.78 74.60 o -3 3 -9 1194.23 1171.08 48.43 o -1 3 -9 3361.43 3305.26 93.74 o 1 3 -9 3384.14 3378.23 129.20 o 3 3 -9 3606.44 3557.27 71.21 o 5 3 -9 2475.70 2455.98 54.76 o 7 3 -9 1943.17 1961.70 58.34 o 9 3 -9 1106.20 1087.63 42.87 o 11 3 -9 383.15 427.28 28.93 o 13 3 -9 344.60 372.97 29.90 o -6 4 -9 1439.42 1444.54 84.09 o -4 4 -9 1551.71 1486.91 81.40 o -2 4 -9 768.69 734.83 51.52 o 0 4 -9 2838.03 2812.91 118.22 o 2 4 -9 3506.86 3484.85 70.55 o 4 4 -9 781.41 779.16 25.26 o 6 4 -9 793.63 797.86 31.59 o 8 4 -9 3096.82 2949.70 80.29 o 10 4 -9 1186.82 1151.94 45.18 o 12 4 -9 340.04 345.74 29.29 o -7 5 -9 279.73 258.81 46.07 o -5 5 -9 1739.41 1748.87 92.26 o -3 5 -9 1442.62 1432.53 78.68 o -1 5 -9 814.96 749.78 52.88 o 1 5 -9 2575.72 2500.89 110.03 o 3 5 -9 1333.29 1325.21 36.40 o 5 5 -9 632.21 634.70 23.71 o 7 5 -9 3175.78 3055.24 81.41 o 9 5 -9 1488.76 1569.38 54.27 o 11 5 -9 851.61 858.62 41.30 o -6 6 -9 1211.36 1270.62 80.01 o -4 6 -9 999.78 1102.35 70.51 o -2 6 -9 351.48 314.40 37.94 o 0 6 -9 2306.29 2300.19 107.27 o 2 6 -9 2870.27 2900.25 78.53 o 4 6 -9 1142.59 1213.29 35.42 o 6 6 -9 1645.12 1787.72 63.10 o 8 6 -9 3869.32 3782.47 98.52 o 10 6 -9 1270.73 1288.58 50.01 o 12 6 -9 211.02 207.86 27.59 o -5 7 -9 595.67 615.34 56.93 o -3 7 -9 330.97 360.46 42.01 o -1 7 -9 1102.76 1145.91 67.81 o 1 7 -9 209.78 172.08 31.16 o 3 7 -9 268.72 277.86 17.39 o 5 7 -9 746.47 728.61 27.79 o 7 7 -9 1734.67 1713.53 57.35 o 9 7 -9 586.40 600.14 34.14 o 11 7 -9 307.71 254.27 36.59 o -4 8 -9 1004.02 965.35 69.15 o -2 8 -9 219.60 223.57 37.94 o 0 8 -9 503.31 525.87 48.79 o 2 8 -9 888.30 915.27 38.40 o 4 8 -9 567.63 579.42 24.86 o 6 8 -9 597.91 603.43 32.01 o 8 8 -9 1073.06 1005.30 44.21 o 10 8 -9 372.05 373.62 30.87 o 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o 3 1 -8 436.40 456.77 12.95 o 5 1 -8 1858.71 1902.74 29.92 o 7 1 -8 8823.17 9028.68 134.81 o 9 1 -8 1257.41 1263.81 30.75 o 11 1 -8 226.60 244.63 15.77 o 13 1 -8 1048.31 1052.59 32.18 o -8 2 -8 26.72 9.48 25.74 o -6 2 -8 945.51 982.13 67.80 o -4 2 -8 1913.09 1922.05 65.74 o -2 2 -8 2038.03 2000.29 62.89 o 0 2 -8 1648.86 1677.94 54.72 o 2 2 -8 4731.23 4892.57 81.51 o 4 2 -8 4735.70 4702.32 73.98 o 6 2 -8 4502.51 4575.17 72.14 o 8 2 -8 8.58 16.40 8.32 o 10 2 -8 698.12 701.07 31.90 o 12 2 -8 1382.84 1304.77 50.40 o -7 3 -8 716.10 707.60 55.58 o -5 3 -8 1353.71 1272.38 71.89 o -3 3 -8 99.04 119.91 18.20 o -1 3 -8 4337.12 4166.76 112.17 o 1 3 -8 3214.30 3136.59 78.24 o 3 3 -8 752.48 782.52 23.12 o 5 3 -8 1010.99 1017.05 23.43 o 7 3 -8 1417.93 1451.39 46.35 o 9 3 -8 450.79 447.41 26.24 o 11 3 -8 325.06 322.85 26.70 o 13 3 -8 395.84 396.61 30.62 o -8 4 -8 197.85 120.59 33.87 o -6 4 -8 4.73 -6.77 20.32 o -4 4 -8 267.45 288.63 35.23 o -2 4 -8 1479.23 1473.61 73.27 o 0 4 -8 644.68 620.93 42.03 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