#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/16/2231650.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_2231650_Fobs loop_ _publ_author_name 'Wang, Chen-Yi' 'Ye, Jin-Yun' 'Wu, Xiang' 'Han, Zhi-Ping' _publ_section_title ; Bis{4-chloro-2-[(2-hydroxyethyl)iminomethyl]phenolato}nickel(II) monohydrate ; _journal_coeditor_code OM2456 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1229 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.8460 _cell_length_b 12.6460 _cell_length_c 16.0060 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file om2456Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 222.73 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 35936.59 38976.14 1071.22 o 4 0 0 62.10 68.78 13.60 o 6 0 0 367.76 327.55 29.12 o 8 0 0 1151.73 1135.90 58.79 o 10 0 0 1183.65 1114.98 104.01 o 12 0 0 97.50 87.79 62.98 o 1 1 0 102.60 137.71 7.61 o 2 1 0 17670.79 18100.77 316.70 o 3 1 0 5262.74 5379.91 99.21 o 4 1 0 310.22 327.96 14.28 o 5 1 0 20.36 13.33 7.67 o 6 1 0 3607.17 3466.90 72.27 o 7 1 0 113.99 124.74 14.48 o 8 1 0 4255.93 4131.96 100.30 o 9 1 0 667.94 649.23 42.04 o 10 1 0 520.98 532.74 43.06 o 11 1 0 0.94 -31.34 33.22 o 12 1 0 282.69 226.18 53.13 o 0 2 0 9491.24 9734.72 396.95 o 1 2 0 389.36 363.50 15.64 o 2 2 0 59.39 78.00 9.98 o 3 2 0 716.61 718.50 19.06 o 4 2 0 7809.20 7955.27 161.15 o 5 2 0 1556.32 1655.78 38.98 o 6 2 0 1824.28 1791.20 43.24 o 7 2 0 56.22 60.39 12.27 o 8 2 0 7.07 -10.73 16.96 o 9 2 0 0.71 -24.41 18.61 o 10 2 0 2.94 -4.90 26.42 o 11 2 0 12.38 19.49 32.20 o 12 2 0 406.00 458.49 92.08 o 1 3 0 306.69 338.23 22.93 o 2 3 0 853.82 821.73 28.41 o 3 3 0 37.04 34.02 7.71 o 4 3 0 2834.31 2745.07 61.55 o 5 3 0 1581.37 1625.39 38.62 o 6 3 0 11093.62 11266.86 207.29 o 7 3 0 813.92 778.87 32.55 o 8 3 0 2415.45 2380.86 79.94 o 9 3 0 270.84 297.89 72.94 o 10 3 0 196.25 228.84 48.31 o 11 3 0 67.87 93.41 30.96 o 12 3 0 238.48 304.66 50.54 o 0 4 0 6572.67 7032.42 200.73 o 1 4 0 6.10 5.26 5.51 o 2 4 0 4759.26 4738.85 143.98 o 3 4 0 1696.58 1679.86 80.29 o 4 4 0 895.14 864.37 26.92 o 5 4 0 2.40 -0.68 8.76 o 6 4 0 136.76 111.57 21.50 o 7 4 0 11.58 8.13 17.58 o 8 4 0 79.51 66.91 22.94 o 9 4 0 4.34 2.49 22.60 o 10 4 0 1.44 7.65 25.12 o 11 4 0 182.65 229.35 47.71 o 12 4 0 394.48 371.93 52.56 o 1 5 0 708.97 735.80 22.06 o 2 5 0 47.99 39.86 7.78 o 3 5 0 1308.62 1379.83 45.85 o 4 5 0 3738.88 3697.65 100.34 o 5 5 0 260.98 304.61 27.05 o 6 5 0 5175.34 5167.01 139.56 o 7 5 0 125.72 175.61 26.55 o 8 5 0 1189.19 1151.19 53.33 o 9 5 0 15.77 29.66 24.54 o 10 5 0 317.46 320.67 38.56 o 11 5 0 155.88 119.28 34.60 o 0 6 0 45.93 8.54 13.84 o 1 6 0 212.10 322.42 23.34 o 2 6 0 1918.36 1939.19 58.35 o 3 6 0 16.36 3.15 12.00 o 4 6 0 1984.03 1980.81 63.34 o 5 6 0 69.00 64.20 18.95 o 6 6 0 796.39 839.61 42.07 o 7 6 0 187.35 218.75 28.98 o 8 6 0 21.63 -13.19 22.67 o 9 6 0 11.84 18.16 28.12 o 10 6 0 174.58 107.30 33.67 o 11 6 0 118.99 80.11 33.91 o 1 7 0 244.16 269.72 16.28 o 2 7 0 1654.85 1777.88 56.90 o 3 7 0 25.90 14.87 14.71 o 4 7 0 15.59 1.89 14.79 o 5 7 0 443.85 571.50 37.28 o 6 7 0 1490.67 1545.76 60.59 o 7 7 0 684.77 778.91 47.09 o 8 7 0 1005.39 960.72 52.47 o 9 7 0 253.98 318.80 39.17 o 10 7 0 537.63 509.91 47.59 o 11 7 0 98.85 63.69 39.08 o 0 8 0 797.33 769.74 38.44 o 1 8 0 1230.45 1312.95 37.37 o 2 8 0 1666.05 1664.14 55.71 o 3 8 0 28.61 15.70 16.40 o 4 8 0 11.79 0.44 17.16 o 5 8 0 460.42 523.06 37.54 o 6 8 0 13.86 77.02 25.43 o 7 8 0 85.93 112.47 28.46 o 8 8 0 49.74 27.16 34.40 o 9 8 0 153.24 159.89 49.24 o 10 8 0 91.90 90.13 35.16 o 1 9 0 300.27 281.97 24.77 o 2 9 0 1441.88 1331.82 50.80 o 3 9 0 1.39 -9.31 17.30 o 4 9 0 134.54 171.54 26.94 o 5 9 0 706.47 717.19 45.74 o 6 9 0 82.32 77.08 27.05 o 7 9 0 73.78 69.00 29.86 o 8 9 0 432.01 434.61 56.11 o 9 9 0 186.22 167.66 72.92 o 10 9 0 139.64 186.99 40.47 o 0 10 0 1076.50 1032.92 82.54 o 1 10 0 3338.62 3119.25 90.87 o 2 10 0 1758.98 1749.83 61.94 o 3 10 0 572.51 601.05 39.27 o 4 10 0 288.69 287.66 32.20 o 5 10 0 10.50 -2.67 24.69 o 6 10 0 14.92 -2.91 43.85 o 7 10 0 180.73 165.18 35.37 o 8 10 0 7.75 9.64 30.69 o 9 10 0 273.55 252.87 49.93 o 1 11 0 414.92 375.33 44.99 o 2 11 0 182.67 192.40 27.08 o 3 11 0 26.12 9.71 21.52 o 4 11 0 282.99 301.64 33.47 o 5 11 0 1294.69 1462.26 130.10 o 6 11 0 578.50 596.85 48.19 o 7 11 0 785.49 786.44 56.14 o 8 11 0 686.12 644.63 65.77 o 9 11 0 87.96 88.56 40.35 o 0 12 0 272.85 371.18 63.45 o 1 12 0 77.79 86.87 35.31 o 2 12 0 756.98 761.09 61.35 o 3 12 0 368.28 398.51 36.84 o 4 12 0 194.20 204.39 36.93 o 5 12 0 748.71 746.36 52.03 o 6 12 0 7.96 -22.15 28.06 o 7 12 0 260.85 303.11 44.21 o 8 12 0 47.13 11.18 46.17 o 1 13 0 542.66 558.17 55.49 o 2 13 0 2.85 10.25 32.79 o 3 13 0 466.67 513.15 56.31 o 4 13 0 971.93 1021.39 54.91 o 5 13 0 721.56 704.34 52.89 o 6 13 0 237.77 232.79 57.46 o 7 13 0 141.86 156.98 40.31 o 0 14 0 284.83 225.19 62.02 o 1 14 0 1739.57 1535.77 85.18 o 2 14 0 429.42 410.85 54.96 o 3 14 0 367.34 382.10 53.66 o 4 14 0 288.77 295.60 51.45 o 5 14 0 25.56 28.62 30.96 o 6 14 0 126.76 113.42 38.68 o 1 15 0 65.38 79.24 39.63 o 2 15 0 13.32 31.37 62.02 o 3 15 0 423.36 412.99 108.30 o 4 15 0 133.25 186.64 50.52 o 0 16 0 561.37 401.72 84.45 o 1 16 0 315.82 308.02 54.08 o 1 0 1 7118.44 7442.83 208.24 o 2 0 1 7.76 22.56 5.28 o 3 0 1 37.33 34.97 7.23 o 4 0 1 63.74 102.68 11.91 o 5 0 1 2072.30 2106.50 53.34 o 6 0 1 454.70 476.52 24.75 o 7 0 1 909.67 889.80 34.07 o 8 0 1 2320.11 2247.80 63.18 o 9 0 1 7.44 12.26 16.38 o 10 0 1 753.34 795.75 49.47 o 11 0 1 603.32 547.85 61.89 o 12 0 1 435.12 461.10 65.11 o -12 1 1 60.82 61.55 47.95 o -11 1 1 236.25 204.71 48.23 o -10 1 1 377.56 417.98 40.29 o -9 1 1 1455.26 1361.66 59.15 o -8 1 1 282.52 319.81 25.34 o -7 1 1 1924.40 1958.89 55.19 o -6 1 1 247.21 303.71 19.44 o -5 1 1 618.39 649.61 21.74 o -4 1 1 316.09 306.48 13.89 o -3 1 1 766.28 836.53 21.48 o -1 1 1 837.63 910.82 24.32 o 1 1 1 804.13 901.57 21.25 o 2 1 1 291.59 297.63 11.06 o 3 1 1 890.05 971.98 22.73 o 4 1 1 241.51 231.96 14.76 o 5 1 1 812.98 813.66 23.37 o 6 1 1 238.81 252.04 16.49 o 7 1 1 1871.13 1937.21 48.15 o 8 1 1 290.10 322.44 25.24 o 9 1 1 1493.05 1476.34 49.80 o 10 1 1 384.86 470.12 41.29 o 11 1 1 304.00 277.48 51.45 o 12 1 1 55.52 78.11 44.18 o -12 2 1 92.35 180.23 85.40 o -11 2 1 70.11 67.12 34.78 o -10 2 1 123.24 132.04 35.59 o -9 2 1 119.72 119.92 26.77 o -8 2 1 1640.76 1634.85 63.45 o -7 2 1 507.09 510.83 42.01 o -6 2 1 1472.59 1465.50 36.43 o -5 2 1 1167.28 1191.21 39.75 o -4 2 1 687.78 735.57 19.63 o -3 2 1 2514.02 2678.13 56.29 o -2 2 1 1304.77 1286.66 39.09 o -1 2 1 15752.11 16357.91 372.82 o 0 2 1 1432.29 1452.76 36.86 o 1 2 1 16080.83 16223.12 372.95 o 2 2 1 1445.32 1442.93 29.45 o 3 2 1 2237.00 2362.33 49.98 o 4 2 1 474.93 505.00 20.42 o 5 2 1 1056.34 1080.39 29.87 o 6 2 1 1351.28 1340.25 36.54 o 7 2 1 495.32 536.22 24.43 o 8 2 1 1753.61 1721.78 52.65 o 9 2 1 93.16 92.18 26.52 o 10 2 1 124.02 103.74 33.88 o 11 2 1 83.07 63.71 34.61 o 12 2 1 98.37 105.92 70.13 o -12 3 1 271.32 312.92 87.93 o -11 3 1 53.98 44.87 36.88 o -10 3 1 168.39 183.88 43.25 o -9 3 1 224.50 218.12 34.77 o -8 3 1 54.53 63.50 22.65 o -7 3 1 1016.68 969.25 45.21 o -6 3 1 311.61 379.02 22.32 o -5 3 1 6497.93 6748.18 142.17 o -4 3 1 567.69 586.42 22.93 o -3 3 1 4336.69 4374.73 108.02 o -2 3 1 2846.05 2890.82 79.07 o -1 3 1 8170.92 8023.28 191.61 o 0 3 1 177.03 205.09 12.32 o 1 3 1 8177.77 8302.07 163.61 o 2 3 1 3309.28 3289.04 67.27 o 3 3 1 4132.25 4199.34 80.95 o 4 3 1 685.95 714.64 20.84 o 5 3 1 6502.26 6680.80 127.08 o 6 3 1 329.48 378.33 19.75 o 7 3 1 1055.87 1052.10 37.63 o 8 3 1 63.89 27.79 31.91 o 9 3 1 221.51 272.13 32.40 o 10 3 1 227.53 226.77 34.14 o 11 3 1 32.07 24.52 26.63 o 12 3 1 240.37 339.18 45.31 o -12 4 1 45.19 70.48 59.63 o -11 4 1 118.83 139.22 34.54 o -10 4 1 416.76 449.24 42.01 o -9 4 1 39.02 9.57 23.19 o -8 4 1 1562.58 1618.64 62.96 o -7 4 1 194.11 231.06 27.24 o -6 4 1 3907.34 3939.14 110.58 o -5 4 1 422.77 464.60 35.78 o -4 4 1 3517.90 3614.74 98.51 o -3 4 1 4998.66 4998.13 124.99 o -2 4 1 1806.22 1858.88 83.13 o -1 4 1 4653.25 4650.82 108.33 o 0 4 1 3314.75 3326.40 83.09 o 1 4 1 4182.56 4229.96 80.26 o 2 4 1 1829.48 1979.54 54.66 o 3 4 1 4816.02 4917.89 125.17 o 4 4 1 3642.21 3738.76 82.53 o 5 4 1 498.05 499.02 20.33 o 6 4 1 3938.26 3981.63 94.09 o 7 4 1 197.80 210.13 21.61 o 8 4 1 1699.56 1595.73 62.77 o 9 4 1 55.33 57.42 31.08 o 10 4 1 303.80 309.47 38.26 o 11 4 1 90.09 68.77 31.52 o 12 4 1 59.34 87.60 35.09 o -11 5 1 415.74 384.96 44.36 o -10 5 1 247.00 306.60 39.25 o -9 5 1 298.69 295.73 35.63 o -8 5 1 449.16 517.86 40.01 o -7 5 1 570.32 642.77 61.48 o -6 5 1 1015.87 999.46 46.99 o -5 5 1 1019.72 1021.31 42.71 o -4 5 1 2872.86 3039.46 82.44 o -3 5 1 461.15 499.54 26.83 o -2 5 1 5439.25 5538.91 135.14 o -1 5 1 2550.75 2638.91 73.30 o 0 5 1 9702.51 10030.17 235.89 o 1 5 1 2828.43 2873.70 54.39 o 2 5 1 5226.33 5311.14 134.98 o 3 5 1 585.82 569.29 20.27 o 4 5 1 2601.15 2685.36 81.07 o 5 5 1 1051.79 1088.08 43.68 o 6 5 1 983.24 940.08 43.90 o 7 5 1 556.77 629.78 40.90 o 8 5 1 426.37 451.55 38.06 o 9 5 1 303.76 308.83 36.88 o 10 5 1 232.27 241.45 37.85 o 11 5 1 452.56 468.83 66.50 o -11 6 1 14.37 33.83 52.08 o -10 6 1 345.99 299.68 59.05 o -9 6 1 85.75 114.52 29.91 o -8 6 1 778.09 867.53 51.38 o -7 6 1 736.59 808.38 45.13 o -6 6 1 3437.47 3567.70 168.46 o -5 6 1 1383.11 1390.16 78.74 o -4 6 1 3163.34 3074.24 109.57 o -3 6 1 1004.27 999.47 38.57 o -2 6 1 1110.96 1067.16 40.08 o -1 6 1 4638.59 4529.13 113.04 o 0 6 1 326.84 327.29 20.92 o 1 6 1 4559.94 4388.98 83.46 o 2 6 1 1281.87 1274.24 41.74 o 3 6 1 936.84 899.94 37.49 o 4 6 1 3160.07 3158.15 109.14 o 5 6 1 1211.41 1175.02 50.40 o 6 6 1 3211.22 3283.87 100.75 o 7 6 1 698.89 722.50 50.65 o 8 6 1 793.88 813.66 48.57 o 9 6 1 112.12 92.34 29.26 o 10 6 1 309.44 300.86 40.19 o 11 6 1 22.84 30.56 36.44 o -11 7 1 38.60 2.44 33.09 o -10 7 1 91.35 105.38 40.05 o -9 7 1 126.80 168.66 33.85 o -8 7 1 5.06 28.02 25.62 o -7 7 1 851.18 872.33 47.90 o -6 7 1 381.20 389.85 53.96 o -5 7 1 1295.47 1235.69 51.51 o -4 7 1 2713.39 2768.54 82.69 o -3 7 1 1525.57 1604.72 53.33 o -2 7 1 5055.80 5071.27 132.53 o -1 7 1 5721.36 5958.44 150.62 o 0 7 1 3995.18 3671.12 96.20 o 1 7 1 5873.22 6110.47 112.41 o 2 7 1 5281.63 5253.97 133.00 o 3 7 1 1450.55 1463.88 52.33 o 4 7 1 2740.55 2763.01 110.40 o 5 7 1 1390.59 1313.92 52.23 o 6 7 1 396.34 424.84 35.43 o 7 7 1 896.08 820.92 48.02 o 8 7 1 8.95 -1.21 32.33 o 9 7 1 80.37 79.37 30.03 o 10 7 1 90.33 88.71 39.82 o 11 7 1 42.05 27.11 33.50 o -10 8 1 152.11 147.69 37.01 o -9 8 1 401.03 394.11 43.89 o -8 8 1 1052.11 1050.08 58.48 o -7 8 1 577.92 597.33 44.68 o -6 8 1 2772.94 2847.61 109.82 o -5 8 1 235.63 224.58 28.81 o -4 8 1 1481.18 1461.40 77.16 o -3 8 1 647.26 619.52 34.89 o -2 8 1 429.45 443.75 29.60 o -1 8 1 943.12 937.83 38.10 o 0 8 1 2298.48 2326.31 67.89 o 1 8 1 941.89 937.83 30.30 o 2 8 1 448.16 447.27 28.36 o 3 8 1 690.50 664.51 34.95 o 4 8 1 1471.91 1454.94 55.25 o 5 8 1 310.03 345.93 36.20 o 6 8 1 2874.67 2764.06 108.35 o 7 8 1 604.59 667.45 81.08 o 8 8 1 1096.73 1052.13 57.69 o 9 8 1 393.58 382.82 44.71 o 10 8 1 152.11 200.88 39.13 o -10 9 1 202.41 149.29 61.63 o -9 9 1 675.84 697.67 54.95 o -8 9 1 82.55 65.74 42.31 o -7 9 1 954.68 985.78 86.05 o -6 9 1 53.86 47.90 35.27 o -5 9 1 63.25 47.59 24.96 o -4 9 1 537.89 598.69 43.42 o -3 9 1 454.01 512.22 35.89 o -2 9 1 3554.29 3732.60 102.08 o -1 9 1 805.29 789.13 37.11 o 0 9 1 4121.66 4004.62 90.69 o 1 9 1 802.34 829.44 37.47 o 2 9 1 3428.68 3428.94 100.36 o 3 9 1 554.50 570.01 37.98 o 4 9 1 399.11 432.29 35.04 o 5 9 1 105.00 87.55 26.13 o 6 9 1 71.89 51.83 27.62 o 7 9 1 895.53 987.26 53.62 o 8 9 1 97.36 112.46 43.94 o 9 9 1 625.67 579.12 68.24 o 10 9 1 200.49 193.60 41.16 o -9 10 1 33.92 69.56 36.44 o -8 10 1 379.09 444.24 47.05 o -7 10 1 597.91 618.68 49.24 o -6 10 1 134.33 165.31 43.80 o -5 10 1 73.04 60.52 26.30 o -4 10 1 319.03 360.90 33.89 o -3 10 1 15.73 -0.26 20.01 o -2 10 1 565.32 596.62 36.60 o -1 10 1 626.27 648.75 36.76 o 0 10 1 276.87 273.96 37.61 o 1 10 1 623.85 688.41 52.17 o 2 10 1 604.41 564.96 51.75 o 3 10 1 27.05 -7.99 18.94 o 4 10 1 253.69 230.41 30.62 o 5 10 1 54.66 50.68 25.10 o 6 10 1 95.88 116.02 31.56 o 7 10 1 644.26 665.83 59.22 o 8 10 1 349.82 297.80 47.48 o 9 10 1 38.60 14.14 34.52 o -9 11 1 129.98 81.35 43.91 o -8 11 1 18.01 41.67 35.50 o -7 11 1 202.33 198.52 37.99 o -6 11 1 418.55 444.41 43.89 o -5 11 1 230.39 211.32 33.42 o -4 11 1 157.89 169.44 29.67 o -3 11 1 123.89 85.00 24.87 o -2 11 1 2052.85 1983.06 70.31 o -1 11 1 122.24 66.77 30.61 o 0 11 1 3150.65 3058.49 119.09 o 1 11 1 81.90 67.10 38.64 o 2 11 1 2121.25 2187.32 71.98 o 3 11 1 131.10 94.85 25.17 o 4 11 1 181.66 188.76 31.09 o 5 11 1 238.21 246.47 35.05 o 6 11 1 418.41 442.42 43.99 o 7 11 1 202.95 190.57 37.28 o 8 11 1 11.35 14.63 44.16 o 9 11 1 123.13 111.13 45.44 o -8 12 1 139.76 139.42 40.97 o -7 12 1 81.38 98.38 36.76 o -6 12 1 406.88 325.38 43.26 o -5 12 1 223.51 223.83 36.24 o -4 12 1 626.66 663.86 47.18 o -3 12 1 112.76 128.80 28.94 o -2 12 1 437.71 506.19 50.78 o -1 12 1 578.89 556.68 53.13 o 0 12 1 398.04 380.92 45.54 o 1 12 1 550.65 568.39 53.29 o 2 12 1 395.07 405.43 121.42 o 3 12 1 111.67 129.97 28.43 o 4 12 1 672.31 710.23 48.32 o 5 12 1 210.33 210.06 35.75 o 6 12 1 435.80 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