#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:40:40 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181078 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/58/2215861.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_2215861_Fobs loop_ _publ_author_name 'Wang, Qiang' 'Wang, Da-Qi' 'Sun, Yu-Ying' _publ_section_title ; Triaquachloridobis[4-(dimethylamino)benzaldehyde-\kO]nickel(II) chloride ; _journal_coeditor_code CV2311 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2819 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.868 _cell_angle_gamma 90.000 _cell_length_a 11.6316 _cell_length_b 7.5534 _cell_length_c 25.7039 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file cv2311Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060906f in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 359.05 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 4730.72 4816.58 108.91 o 4 0 0 341.46 332.51 28.71 o 6 0 0 7211.84 7479.12 195.05 o 8 0 0 568.78 495.41 49.70 o 10 0 0 2560.92 2631.43 215.78 o 12 0 0 1672.00 1641.80 140.12 o 1 1 0 0.63 -3.05 7.27 o 2 1 0 107727.00 94137.20 4259.75 o 3 1 0 79.09 84.27 12.31 o 4 1 0 17561.45 18248.68 863.47 o 5 1 0 0.29 5.26 15.67 o 6 1 0 1396.45 1333.08 56.07 o 7 1 0 75.27 88.93 20.20 o 8 1 0 4186.27 4263.07 102.73 o 9 1 0 234.53 207.20 31.30 o 10 1 0 178.36 225.44 36.18 o 11 1 0 21.77 23.15 29.49 o 12 1 0 1287.60 1258.51 99.63 o 13 1 0 1.64 8.92 42.92 o 0 2 0 128913.58 117738.89 3473.17 o 1 2 0 205.28 272.36 103.47 o 2 2 0 17637.59 17982.95 522.43 o 3 2 0 1.62 -2.83 8.85 o 4 2 0 2405.15 2692.91 130.43 o 5 2 0 163.72 267.35 25.18 o 6 2 0 787.70 862.93 40.39 o 7 2 0 173.30 166.99 24.92 o 8 2 0 105.45 98.85 23.00 o 9 2 0 6.11 15.06 25.44 o 10 2 0 3713.25 3726.90 266.52 o 11 2 0 33.22 18.92 31.70 o 12 2 0 139.08 121.90 54.57 o 13 2 0 6.41 65.35 50.83 o 1 3 0 2307.72 2388.87 89.73 o 2 3 0 15756.92 15881.28 392.55 o 3 3 0 1181.29 1138.98 74.78 o 4 3 0 28011.60 28670.46 1817.43 o 5 3 0 629.68 694.13 50.83 o 6 3 0 35.19 19.30 16.70 o 7 3 0 631.51 683.41 49.98 o 8 3 0 6214.71 6037.36 479.60 o 9 3 0 12.08 28.99 29.37 o 10 3 0 2340.15 2463.73 154.21 o 11 3 0 91.82 79.73 39.41 o 12 3 0 325.32 332.60 75.32 o 0 4 0 26685.08 27565.81 468.06 o 1 4 0 1056.88 1038.32 65.87 o 2 4 0 10285.75 10477.94 226.11 o 3 4 0 278.64 342.29 33.52 o 4 4 0 309.48 352.13 35.80 o 5 4 0 871.65 1119.95 90.71 o 6 4 0 1310.19 1371.05 165.56 o 7 4 0 1198.67 1139.51 95.94 o 8 4 0 2519.79 2469.33 190.00 o 9 4 0 7.87 21.37 29.39 o 10 4 0 2372.96 2281.40 182.29 o 11 4 0 2.02 -1.06 41.62 o 12 4 0 32.16 72.29 54.42 o 1 5 0 521.49 539.37 43.57 o 2 5 0 887.35 976.09 57.22 o 3 5 0 336.48 333.20 38.74 o 4 5 0 3663.13 3511.42 453.52 o 5 5 0 670.90 765.53 179.15 o 6 5 0 2991.62 2848.38 359.79 o 7 5 0 13.38 1.59 30.37 o 8 5 0 1274.41 1259.21 165.48 o 9 5 0 592.17 630.50 74.15 o 10 5 0 917.36 892.40 189.33 o 11 5 0 68.05 63.94 53.93 o 0 6 0 3978.34 4592.51 256.11 o 1 6 0 188.79 218.79 37.89 o 2 6 0 12.43 -10.81 25.98 o 3 6 0 168.68 152.14 45.17 o 4 6 0 2688.47 2574.20 355.78 o 5 6 0 32.72 88.30 44.05 o 6 6 0 379.55 409.35 69.26 o 7 6 0 1851.41 1745.04 299.56 o 8 6 0 1792.65 1538.24 205.71 o 9 6 0 51.21 56.50 49.52 o 10 6 0 195.68 155.35 84.22 o 1 7 0 100.69 150.64 54.04 o 2 7 0 231.69 282.42 48.47 o 3 7 0 341.11 365.38 102.38 o 4 7 0 1304.74 1211.58 274.58 o 5 7 0 1188.92 1139.89 128.10 o 6 7 0 1729.45 1475.85 207.59 o 7 7 0 120.32 127.71 54.52 o 8 7 0 17.01 33.56 44.12 o 1 8 0 147.22 152.64 76.56 o 2 8 0 333.47 392.25 84.22 o 3 8 0 254.27 264.30 52.91 o 4 8 0 741.54 783.86 113.59 o 5 8 0 22.44 57.48 38.87 o 6 8 0 137.43 112.03 79.27 o -13 0 1 721.90 674.18 99.29 o -11 0 1 851.36 839.16 98.58 o -9 0 1 237.61 240.04 47.36 o -7 0 1 451.54 503.48 45.44 o -5 0 1 45105.28 45736.45 901.00 o -3 0 1 10361.48 10688.19 226.64 o -1 0 1 4595.53 4980.15 160.14 o 1 0 1 6547.08 6506.43 208.18 o 3 0 1 12436.21 12409.75 262.33 o 5 0 1 25669.14 26538.38 544.45 o 7 0 1 27.26 17.36 23.46 o 9 0 1 3272.82 3131.64 127.36 o 11 0 1 769.08 718.75 102.82 o 13 0 1 1312.42 1423.96 139.06 o -13 1 1 699.67 654.61 78.05 o -12 1 1 31.42 67.49 36.53 o -11 1 1 1.16 -3.50 27.98 o -10 1 1 981.15 1003.26 54.19 o -9 1 1 2635.09 2652.24 81.62 o -8 1 1 818.92 810.53 42.83 o -7 1 1 4038.84 4015.52 140.37 o -6 1 1 65.30 54.08 16.02 o -5 1 1 5053.96 5287.12 182.90 o -4 1 1 10471.80 11106.29 561.12 o -3 1 1 8754.76 9728.44 385.98 o -2 1 1 15198.78 16936.67 466.65 o -1 1 1 14229.03 13444.73 363.73 o 0 1 1 167.61 151.94 9.29 o 1 1 1 9760.29 9806.88 319.51 o 2 1 1 4194.78 4262.26 147.03 o 3 1 1 3935.05 4411.52 194.42 o 5 1 1 12445.12 12512.61 495.45 o 6 1 1 275.98 268.97 25.02 o 7 1 1 3919.38 3915.83 121.35 o 8 1 1 450.23 468.50 35.71 o 9 1 1 1550.59 1543.72 62.66 o 10 1 1 302.49 434.58 49.98 o 11 1 1 269.95 337.02 51.56 o 12 1 1 191.57 174.20 43.04 o 13 1 1 39.90 27.51 40.38 o -13 2 1 596.52 591.29 80.70 o -12 2 1 112.44 73.52 47.14 o -11 2 1 426.39 386.46 53.95 o -10 2 1 457.91 490.64 48.92 o -9 2 1 50.31 54.35 22.99 o -8 2 1 404.70 388.81 32.71 o -7 2 1 58.10 69.33 19.65 o -6 2 1 509.62 443.34 29.44 o -5 2 1 19593.52 20086.34 1024.93 o -4 2 1 2225.24 2587.12 84.57 o -3 2 1 110.32 91.91 23.96 o -2 2 1 10211.61 10450.15 193.30 o -1 2 1 3428.71 3301.99 96.53 o 0 2 1 25961.33 27184.39 811.89 o 1 2 1 1382.47 1321.28 41.75 o 2 2 1 7291.31 7415.90 302.88 o 3 2 1 473.10 429.26 39.12 o 4 2 1 501.06 547.85 31.98 o 5 2 1 9452.30 9578.90 490.98 o 6 2 1 210.10 223.72 24.90 o 7 2 1 87.51 76.20 20.66 o 8 2 1 1062.96 978.69 48.65 o 9 2 1 1852.95 1823.46 146.51 o 10 2 1 8.42 12.43 28.49 o 11 2 1 364.58 374.00 53.83 o 12 2 1 1045.40 915.34 69.50 o 13 2 1 982.14 1129.09 233.39 o -12 3 1 43.96 54.51 52.13 o -11 3 1 12.21 23.78 42.41 o -10 3 1 204.82 292.99 56.68 o -9 3 1 2372.32 2404.90 184.42 o -8 3 1 566.36 560.43 49.98 o -7 3 1 3681.73 3858.29 277.56 o -6 3 1 2373.21 2422.40 163.84 o -5 3 1 2014.82 2135.56 139.25 o -4 3 1 1554.09 1704.13 166.56 o -3 3 1 4281.08 4351.63 173.26 o -2 3 1 17187.54 17409.72 314.41 o -1 3 1 10800.03 10681.96 260.81 o 0 3 1 3858.90 3742.80 160.30 o 1 3 1 8676.84 8776.28 175.92 o 2 3 1 580.90 661.27 56.56 o 3 3 1 3874.18 3945.50 221.50 o 4 3 1 0.86 49.29 17.00 o 5 3 1 8750.89 9103.96 585.97 o 6 3 1 1753.32 1792.31 84.11 o 7 3 1 2915.46 2888.93 196.67 o 8 3 1 166.81 163.64 34.52 o 9 3 1 983.70 890.94 103.48 o 10 3 1 1663.04 1661.90 148.64 o 11 3 1 267.91 250.07 49.44 o 12 3 1 2.06 43.94 48.42 o -12 4 1 373.89 449.03 81.87 o -11 4 1 399.69 385.95 74.95 o -10 4 1 63.71 109.46 48.20 o -9 4 1 166.24 205.26 42.26 o -8 4 1 1583.68 1436.83 99.28 o -7 4 1 552.50 566.40 52.44 o -6 4 1 433.63 503.38 72.38 o -5 4 1 11553.13 11646.59 1428.43 o -4 4 1 9342.26 9532.33 640.86 o -3 4 1 2857.70 2798.50 119.78 o -2 4 1 450.20 504.29 38.70 o -1 4 1 2383.13 2495.14 103.57 o 0 4 1 88.67 236.95 34.61 o 1 4 1 2329.73 1979.41 315.04 o 2 4 1 3087.76 2934.30 89.06 o 3 4 1 4806.16 4851.06 264.95 o 4 4 1 2271.73 2422.86 205.76 o 5 4 1 8886.85 9155.88 1064.11 o 6 4 1 1591.75 1528.46 156.90 o 7 4 1 275.85 349.10 59.02 o 8 4 1 891.54 950.33 153.96 o 9 4 1 777.55 811.48 113.20 o 10 4 1 285.51 248.61 48.20 o 11 4 1 339.20 400.78 76.40 o -11 5 1 9.43 -23.49 42.72 o -10 5 1 1.43 17.63 40.21 o -9 5 1 2037.75 1974.53 387.05 o -8 5 1 56.80 60.43 40.65 o -7 5 1 695.21 681.69 122.43 o -6 5 1 3515.38 3251.04 438.50 o -5 5 1 76.44 96.97 40.34 o -4 5 1 445.19 530.23 52.56 o -3 5 1 979.56 951.62 56.07 o -2 5 1 2029.05 2055.97 98.40 o -1 5 1 1842.58 1681.41 272.53 o 0 5 1 1673.12 1668.63 62.07 o 1 5 1 434.65 438.61 47.48 o 2 5 1 58.64 79.59 25.65 o 3 5 1 2949.26 2918.72 242.80 o 4 5 1 841.05 773.64 79.85 o 5 5 1 2439.03 2349.91 355.84 o 6 5 1 1305.23 1272.12 183.61 o 7 5 1 559.72 527.44 64.59 o 8 5 1 834.23 716.63 173.26 o 9 5 1 596.03 704.13 134.09 o 10 5 1 81.23 136.06 55.66 o 11 5 1 22.60 11.56 45.39 o -10 6 1 85.74 83.65 54.12 o -9 6 1 79.63 78.93 49.11 o -8 6 1 56.18 57.33 43.38 o -7 6 1 90.73 101.97 46.70 o -6 6 1 316.19 321.25 63.29 o -5 6 1 1750.49 1763.23 296.61 o -4 6 1 892.54 885.91 128.50 o -3 6 1 263.29 244.27 52.82 o -2 6 1 535.00 526.93 41.49 o -1 6 1 432.46 458.17 40.81 o 0 6 1 16.53 53.58 35.21 o 1 6 1 327.57 373.23 38.87 o 2 6 1 415.87 418.50 62.65 o 3 6 1 608.96 664.04 92.93 o 4 6 1 150.44 167.65 48.31 o 5 6 1 1297.43 1254.05 135.33 o 6 6 1 1415.14 1367.49 99.51 o 7 6 1 210.07 191.73 55.51 o 8 6 1 156.19 162.96 62.78 o 9 6 1 289.63 376.60 100.11 o -8 7 1 986.52 886.71 149.46 o -7 7 1 561.23 573.51 86.50 o -6 7 1 1.98 62.32 47.02 o -5 7 1 87.57 203.37 60.12 o -4 7 1 806.88 852.53 87.09 o -3 7 1 572.68 468.84 150.99 o -2 7 1 1098.50 1258.08 85.21 o -1 7 1 480.31 616.34 129.56 o 0 7 1 1029.92 1089.71 137.45 o 1 7 1 801.01 848.98 85.04 o 2 7 1 801.76 804.21 59.92 o 3 7 1 260.10 281.81 76.94 o 4 7 1 25.40 60.05 39.62 o 5 7 1 467.58 546.98 120.08 o 6 7 1 39.22 19.83 59.13 o 7 7 1 443.40 456.03 79.72 o 8 7 1 197.74 176.61 59.92 o -6 8 1 233.36 219.95 66.76 o -5 8 1 1213.51 1178.51 110.07 o -4 8 1 37.36 58.04 37.73 o -3 8 1 57.51 59.96 40.74 o -2 8 1 1238.34 1474.36 163.79 o -1 8 1 253.12 298.45 97.76 o 0 8 1 27.74 30.39 58.18 o 1 8 1 212.30 247.10 89.40 o 2 8 1 157.41 153.71 65.26 o 3 8 1 339.34 428.26 63.49 o 4 8 1 422.54 463.57 66.77 o 5 8 1 269.32 290.46 94.42 o 6 8 1 357.79 312.58 63.88 o -12 0 2 2673.59 2332.68 217.60 o -10 0 2 4617.26 4513.53 310.10 o -8 0 2 2079.93 2092.05 94.28 o -6 0 2 8379.51 8723.60 214.31 o -4 0 2 412.19 449.80 30.18 o -2 0 2 3677.13 3804.95 86.92 o 0 0 2 8783.12 2816.01 92.55 o 2 0 2 3297.14 3127.33 80.78 o 4 0 2 8404.49 8495.71 199.70 o 6 0 2 3398.52 3645.07 119.78 o 8 0 2 5826.37 5889.73 192.58 o 10 0 2 472.92 498.31 65.51 o 12 0 2 779.10 800.08 103.41 o -13 1 2 6.51 12.16 44.14 o -12 1 2 1469.04 1381.87 153.08 o -11 1 2 27.97 18.20 26.37 o -10 1 2 7875.21 7714.17 245.61 o -9 1 2 418.71 427.84 36.12 o -8 1 2 1845.18 1797.95 78.50 o -7 1 2 114.17 94.25 20.07 o -6 1 2 341.43 345.48 27.05 o -5 1 2 535.40 577.71 59.72 o -4 1 2 2576.82 2601.06 80.47 o -3 1 2 110.53 165.50 13.14 o -2 1 2 228.96 260.50 22.68 o 0 1 2 360.82 363.71 15.04 o 1 1 2 96.99 131.29 15.08 o 2 1 2 131.06 137.01 11.08 o 3 1 2 228.84 210.41 18.77 o 4 1 2 7590.51 7624.52 219.28 o 5 1 2 0.91 5.92 16.14 o 6 1 2 21.01 14.14 14.07 o 7 1 2 159.27 194.82 26.49 o 8 1 2 1032.70 1021.83 48.61 o 9 1 2 187.52 176.92 32.15 o 10 1 2 7798.95 8190.47 224.05 o 11 1 2 16.39 5.60 26.85 o 12 1 2 751.99 776.03 63.23 o 13 1 2 17.16 18.92 41.15 o -13 2 2 36.75 53.30 48.32 o -12 2 2 506.42 400.22 72.89 o -11 2 2 0.04 12.30 29.76 o -10 2 2 1314.24 1392.87 122.40 o -9 2 2 56.26 42.19 21.95 o -8 2 2 647.08 627.04 38.02 o -7 2 2 759.77 787.31 39.10 o -6 2 2 2676.17 2710.97 135.88 o -5 2 2 242.13 343.84 24.08 o -4 2 2 59.29 71.15 13.80 o -3 2 2 710.83 828.90 43.14 o -2 2 2 10611.52 10691.92 197.71 o -1 2 2 342.48 295.56 57.42 o 0 2 2 10629.43 10168.36 430.94 o 1 2 2 1077.47 1020.36 34.80 o 2 2 2 6848.88 6908.51 301.78 o 3 2 2 48.44 48.04 10.75 o 4 2 2 421.01 383.14 23.17 o 5 2 2 81.34 107.48 19.57 o 6 2 2 1835.70 1776.09 73.59 o 7 2 2 523.92 478.04 33.69 o 8 2 2 2351.88 2282.65 156.46 o 9 2 2 80.80 72.64 30.86 o 10 2 2 57.05 34.00 31.19 o 11 2 2 63.24 8.74 28.86 o 12 2 2 175.84 163.18 44.92 o -12 3 2 1188.26 1211.45 146.29 o -11 3 2 17.22 6.50 42.81 o -10 3 2 2214.67 2149.38 166.85 o -9 3 2 419.00 436.23 45.80 o -8 3 2 0.99 16.27 20.24 o -7 3 2 1057.96 1159.45 72.99 o -6 3 2 1060.27 1071.02 65.18 o -5 3 2 1939.30 2200.08 186.50 o -4 3 2 62.19 69.16 20.99 o -3 3 2 1014.03 1054.74 55.92 o -2 3 2 11472.88 10776.59 328.52 o -1 3 2 186.07 258.33 33.24 o 0 3 2 2330.49 2176.23 81.34 o 1 3 2 507.55 479.09 35.38 o 2 3 2 4201.00 4076.20 133.82 o 3 3 2 58.49 53.13 16.82 o 4 3 2 3511.53 3346.14 186.98 o 5 3 2 3086.97 3095.40 178.52 o 6 3 2 1.58 -4.83 18.47 o 7 3 2 102.38 92.99 28.78 o 8 3 2 109.96 121.30 32.76 o 9 3 2 4.05 -18.87 23.23 o 10 3 2 2737.74 2802.47 168.27 o 11 3 2 107.76 81.33 38.56 o 12 3 2 692.78 702.67 92.28 o -12 4 2 2.59 34.93 49.76 o -11 4 2 4.47 33.61 43.76 o -10 4 2 1035.54 1184.33 188.63 o -9 4 2 40.62 25.16 27.03 o -8 4 2 473.69 474.08 46.94 o -7 4 2 3091.31 2851.17 363.08 o -6 4 2 1861.08 1961.96 135.52 o -5 4 2 476.90 603.15 76.71 o -4 4 2 14.67 47.03 27.67 o -3 4 2 623.46 641.03 42.23 o -2 4 2 5.08 20.51 23.45 o -1 4 2 2295.84 2330.45 99.96 o 0 4 2 22513.21 20865.67 604.24 o 1 4 2 1945.91 1831.62 132.50 o 2 4 2 163.99 203.37 28.42 o 3 4 2 84.66 103.59 22.19 o 4 4 2 896.70 797.73 79.21 o 5 4 2 291.73 350.38 58.78 o 6 4 2 3149.38 3041.79 250.22 o 7 4 2 1504.66 1465.78 116.77 o 8 4 2 1215.58 1204.76 106.63 o 9 4 2 133.98 173.18 41.71 o 10 4 2 49.91 69.27 36.60 o 11 4 2 18.95 4.64 32.59 o -11 5 2 20.13 -29.71 42.38 o -10 5 2 327.27 395.96 86.69 o -9 5 2 957.86 910.92 172.32 o -8 5 2 311.12 288.75 60.21 o -7 5 2 110.62 118.97 54.59 o -6 5 2 437.46 392.90 95.70 o -5 5 2 1180.32 1170.17 163.43 o -4 5 2 409.70 440.24 44.76 o -3 5 2 1308.00 1249.13 67.61 o -2 5 2 2794.02 2767.07 243.63 o -1 5 2 378.71 413.09 51.96 o 0 5 2 289.75 336.32 36.41 o 1 5 2 666.76 632.95 36.23 o 2 5 2 1575.62 1494.02 97.64 o 3 5 2 531.17 509.27 87.57 o 4 5 2 1768.62 1740.50 199.18 o 5 5 2 495.72 515.78 74.80 o 6 5 2 671.59 618.68 96.64 o 7 5 2 1.00 12.49 34.69 o 8 5 2 20.62 32.35 38.19 o 9 5 2 226.80 220.00 61.53 o 10 5 2 955.17 977.65 150.47 o -10 6 2 664.24 683.64 131.86 o -9 6 2 8.10 5.94 42.46 o -8 6 2 90.87 23.43 38.72 o -7 6 2 1005.07 987.91 155.58 o -6 6 2 366.05 368.01 67.32 o -5 6 2 307.51 332.03 70.14 o -4 6 2 499.50 461.98 68.83 o -3 6 2 1065.90 1043.30 100.35 o -2 6 2 55.34 50.51 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