#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/14/2231451.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_2231451_Fobs loop_ _publ_author_name 'Wang, Chen-Yi' 'Li, Jing-Fen' 'Wang, Ping' 'Yuan, Cai-Jun' _publ_section_title ; Bis{4-bromo-2-[(2-hydroxyethyl)iminomethyl]phenolato}nickel(II) monohydrate ; _journal_coeditor_code CI5196 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1227 _journal_page_last m1228 _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 9.8350 _cell_length_b 12.8510 _cell_length_c 16.2260 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file ci5196Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P212121 in P212121' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.19 _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+1/2, -y+1/2, -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 70563.41 79915.32 3544.38 o 4 0 0 388.15 405.92 58.21 o 6 0 0 5304.01 5238.46 269.69 o 8 0 0 4531.09 4448.98 251.33 o 10 0 0 777.70 839.06 230.02 o 1 1 0 266.94 281.39 16.25 o 2 1 0 28020.68 29537.00 931.19 o 3 1 0 15213.24 15846.07 506.89 o 4 1 0 2636.69 2635.12 101.65 o 5 1 0 1106.35 1308.59 73.31 o 6 1 0 4748.49 4715.24 174.77 o 7 1 0 1038.49 1192.26 85.35 o 8 1 0 2812.32 2792.02 133.11 o 9 1 0 2756.15 2387.92 160.76 o 10 1 0 170.81 186.47 129.45 o 0 2 0 7890.33 8317.45 294.68 o 1 2 0 152.68 195.26 17.46 o 2 2 0 36.78 44.57 18.95 o 3 2 0 2577.89 2704.87 111.68 o 4 2 0 15650.39 15960.53 497.72 o 5 2 0 578.13 621.87 49.63 o 6 2 0 4897.45 4789.40 171.32 o 7 2 0 64.92 144.47 56.01 o 8 2 0 8.44 -85.86 68.66 o 9 2 0 0.49 -97.96 82.74 o 10 2 0 315.69 37.54 131.46 o 11 2 0 32.11 121.95 160.64 o 12 2 0 1500.50 1573.81 352.94 o 1 3 0 4458.91 4456.94 146.01 o 2 3 0 351.48 321.44 29.18 o 3 3 0 7924.13 7998.14 230.91 o 4 3 0 2091.86 1939.81 71.48 o 5 3 0 5759.19 5853.67 179.28 o 6 3 0 11650.67 11996.46 392.91 o 7 3 0 1623.51 1743.63 105.65 o 8 3 0 3315.57 2887.06 136.04 o 9 3 0 1213.66 1328.71 138.26 o 10 3 0 487.62 667.93 122.10 o 11 3 0 148.78 203.85 151.24 o 12 3 0 25.39 0.92 166.86 o 0 4 0 17528.15 16938.16 597.46 o 1 4 0 8676.62 8609.93 220.17 o 2 4 0 7536.44 7213.94 233.72 o 3 4 0 6867.88 6971.02 203.56 o 4 4 0 5.01 -40.74 27.16 o 5 4 0 296.35 285.74 40.94 o 6 4 0 1993.33 2175.01 109.20 o 7 4 0 304.50 258.27 70.53 o 8 4 0 1355.63 1361.67 130.92 o 9 4 0 12.81 -9.57 82.45 o 10 4 0 24.78 65.66 109.04 o 11 4 0 190.32 227.08 270.06 o 12 4 0 76.27 275.05 239.80 o 1 5 0 1733.16 1922.24 61.65 o 2 5 0 1125.70 1264.82 53.94 o 3 5 0 2669.35 2782.13 109.05 o 4 5 0 6550.86 6299.60 217.59 o 5 5 0 38.74 81.74 52.70 o 6 5 0 5721.49 5563.53 204.62 o 7 5 0 182.60 57.54 67.09 o 8 5 0 420.32 573.33 88.88 o 9 5 0 670.68 716.95 112.41 o 10 5 0 5.31 17.57 115.16 o 11 5 0 250.25 388.16 137.53 o 0 6 0 2899.11 3248.14 134.91 o 1 6 0 1525.12 1715.11 60.22 o 2 6 0 10.42 23.84 27.19 o 3 6 0 1106.96 1043.15 59.58 o 4 6 0 1704.62 1874.98 97.25 o 5 6 0 585.25 775.72 75.69 o 6 6 0 1293.18 1319.77 97.01 o 7 6 0 1574.82 1588.02 112.14 o 8 6 0 13.72 14.38 103.25 o 9 6 0 63.85 74.32 106.44 o 10 6 0 797.43 832.89 139.75 o 11 6 0 443.49 270.81 137.68 o 1 7 0 819.12 996.26 51.46 o 2 7 0 5450.38 5350.70 167.11 o 3 7 0 887.89 800.82 68.62 o 4 7 0 966.73 1301.13 89.33 o 5 7 0 79.59 223.07 68.78 o 6 7 0 1150.34 1302.56 103.14 o 7 7 0 753.81 739.45 93.39 o 8 7 0 2019.76 1993.02 137.58 o 9 7 0 358.35 333.06 166.02 o 10 7 0 812.90 919.51 144.08 o 11 7 0 71.47 57.83 136.17 o 0 8 0 23.94 -0.58 48.53 o 1 8 0 21.88 -13.51 40.26 o 2 8 0 241.17 198.10 58.91 o 3 8 0 44.44 7.47 56.22 o 4 8 0 421.88 489.51 75.09 o 5 8 0 1604.83 1791.35 113.69 o 6 8 0 399.43 464.10 88.98 o 7 8 0 492.81 476.83 95.07 o 8 8 0 36.71 49.63 150.51 o 9 8 0 146.21 144.49 118.66 o 10 8 0 97.27 115.44 148.61 o 1 9 0 662.44 752.97 64.54 o 2 9 0 2482.33 2374.28 134.01 o 3 9 0 425.15 543.41 83.61 o 4 9 0 335.48 199.87 78.20 o 5 9 0 509.85 332.08 83.05 o 6 9 0 103.42 55.70 83.66 o 7 9 0 64.72 -13.90 92.86 o 8 9 0 102.98 80.96 127.32 o 9 9 0 5.08 -7.21 143.28 o 10 9 0 26.57 -216.13 174.08 o 0 10 0 62.70 -88.45 63.56 o 1 10 0 9010.62 8168.27 251.63 o 2 10 0 565.54 718.32 91.09 o 3 10 0 1349.24 1348.16 140.73 o 4 10 0 345.96 130.33 78.08 o 5 10 0 398.58 346.62 92.71 o 6 10 0 1.22 -42.09 88.24 o 7 10 0 1226.15 1429.12 146.07 o 8 10 0 123.43 257.06 124.01 o 9 10 0 277.38 454.97 137.54 o 1 11 0 634.86 570.12 87.23 o 2 11 0 413.77 387.06 96.64 o 3 11 0 443.78 326.88 82.61 o 4 11 0 18.49 -9.48 83.80 o 5 11 0 1864.84 2100.49 209.42 o 6 11 0 561.91 658.82 117.75 o 7 11 0 807.56 1060.96 146.16 o 8 11 0 1294.74 1291.58 181.32 o 9 11 0 0.90 -17.10 137.01 o 0 12 0 466.14 731.40 286.36 o 1 12 0 233.23 32.78 122.52 o 2 12 0 947.94 1120.58 176.35 o 3 12 0 1222.37 1239.89 124.45 o 4 12 0 17.63 -21.31 93.76 o 5 12 0 1240.86 1256.72 191.41 o 6 12 0 1.90 228.59 121.60 o 7 12 0 325.47 250.37 135.84 o 8 12 0 6.05 77.04 139.06 o 1 13 0 817.46 768.16 138.69 o 2 13 0 388.55 371.37 131.09 o 3 13 0 451.71 458.31 107.17 o 4 13 0 2729.22 3112.85 213.49 o 5 13 0 669.64 650.75 123.02 o 6 13 0 439.77 500.36 140.47 o 7 13 0 184.93 -0.66 188.48 o 0 14 0 1476.68 1218.37 288.22 o 1 14 0 3594.29 3569.74 229.44 o 2 14 0 1341.35 1353.93 171.36 o 3 14 0 322.28 128.12 133.17 o 4 14 0 394.01 483.31 123.75 o 5 14 0 1.02 -110.27 122.43 o 6 14 0 202.38 -8.76 131.37 o 1 15 0 237.81 85.38 146.09 o 2 15 0 1.98 -207.21 155.73 o 3 15 0 711.02 1016.44 193.04 o 4 15 0 219.64 177.26 155.21 o 5 15 0 502.67 440.32 198.28 o 0 16 0 1305.05 1192.00 341.77 o 1 16 0 66.79 418.69 162.75 o 2 16 0 1046.17 1010.74 182.19 o 1 0 1 1624.91 1740.51 125.72 o 2 0 1 291.30 413.48 26.35 o 3 0 1 7.46 35.35 22.27 o 4 0 1 835.36 1158.07 66.52 o 5 0 1 8099.37 8038.55 272.25 o 6 0 1 249.28 316.94 53.83 o 7 0 1 2263.32 2277.44 109.57 o 8 0 1 1404.13 1552.68 106.15 o 9 0 1 284.24 145.08 79.88 o 10 0 1 158.83 149.83 105.90 o 11 0 1 1673.25 1394.08 273.79 o -11 1 1 118.18 256.09 256.09 o -10 1 1 1007.55 788.47 149.91 o -9 1 1 1371.54 1613.72 132.80 o -8 1 1 1802.93 1909.22 101.56 o -7 1 1 2364.84 2399.45 113.42 o -6 1 1 38.09 46.26 46.61 o -5 1 1 894.19 996.28 65.19 o -4 1 1 3859.11 3738.47 137.91 o -3 1 1 1112.57 1232.08 49.09 o -2 1 1 7434.12 7639.13 216.59 o -1 1 1 130.47 262.41 17.03 o 1 1 1 283.38 482.59 31.10 o 2 1 1 7321.18 7573.62 243.02 o 3 1 1 1441.19 1544.90 67.58 o 4 1 1 3891.59 3912.41 137.93 o 5 1 1 1104.62 1241.74 69.93 o 6 1 1 51.02 80.96 48.08 o 7 1 1 2321.40 2335.97 113.13 o 8 1 1 2203.59 2219.57 117.44 o 9 1 1 1438.21 1422.67 163.74 o 10 1 1 1303.46 1208.86 158.44 o 11 1 1 164.53 1.86 219.77 o -11 2 1 181.55 215.53 150.44 o -10 2 1 86.73 -65.83 127.04 o -9 2 1 358.06 375.18 87.13 o -8 2 1 918.68 1033.74 85.18 o -7 2 1 3173.08 3121.02 120.13 o -6 2 1 1367.29 1609.41 81.20 o -5 2 1 4683.06 4819.11 174.65 o -4 2 1 710.89 910.03 49.82 o -3 2 1 3700.20 3908.76 116.67 o -2 2 1 2168.67 2214.29 73.98 o -1 2 1 32578.92 33464.31 1045.36 o 0 2 1 119.92 200.51 14.34 o 1 2 1 34048.63 34649.46 936.19 o 2 2 1 1903.96 1951.05 68.72 o 3 2 1 3449.93 3615.64 128.04 o 4 2 1 668.95 832.30 50.99 o 5 2 1 5170.33 5141.82 204.20 o 6 2 1 1458.97 1707.83 189.41 o 7 2 1 3395.05 3281.27 156.71 o 8 2 1 1100.13 1218.30 139.32 o 9 2 1 287.55 260.63 97.69 o 10 2 1 76.21 149.02 108.87 o 11 2 1 128.73 136.28 158.35 o 12 2 1 60.02 -137.82 289.62 o -12 3 1 279.30 245.85 231.88 o -11 3 1 180.95 -110.05 143.16 o -10 3 1 683.23 708.44 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2763.84 103.25 o -1 4 1 5574.59 5726.28 160.04 o 0 4 1 5680.26 5672.28 148.21 o 1 4 1 6608.36 6749.87 179.70 o 2 4 1 2883.58 2895.42 91.15 o 3 4 1 6977.38 7020.63 201.01 o 4 4 1 4567.67 4697.41 149.56 o 5 4 1 1787.11 1866.14 76.93 o 6 4 1 5046.12 5452.46 182.47 o 7 4 1 621.31 686.86 135.62 o 8 4 1 2097.12 2200.68 134.86 o 9 4 1 0.16 18.09 86.38 o 10 4 1 302.03 170.31 116.70 o 11 4 1 517.14 495.12 132.84 o 12 4 1 4.53 -100.63 179.39 o -11 5 1 643.85 682.45 182.60 o -10 5 1 791.30 695.64 125.60 o -9 5 1 1069.39 990.59 126.87 o -8 5 1 1227.08 1285.56 107.21 o -7 5 1 992.90 1196.63 94.59 o -6 5 1 395.26 479.54 69.88 o -5 5 1 474.97 601.94 64.80 o -4 5 1 5264.51 5153.47 185.32 o -3 5 1 3099.22 2762.27 120.97 o -2 5 1 9241.07 9240.63 313.00 o -1 5 1 8825.58 8778.65 239.28 o 0 5 1 14443.59 13675.46 346.30 o 1 5 1 10117.46 10004.11 267.65 o 2 5 1 10096.50 10071.45 279.74 o 3 5 1 3524.98 3318.85 103.52 o 4 5 1 5397.17 5328.93 164.22 o 5 5 1 336.46 516.34 63.17 o 6 5 1 388.28 593.39 109.95 o 7 5 1 936.91 978.93 94.64 o 8 5 1 1243.43 1293.11 110.38 o 9 5 1 1091.11 1203.46 145.71 o 10 5 1 831.27 673.94 129.89 o 11 5 1 716.58 764.84 154.91 o -11 6 1 63.65 -250.12 166.75 o -10 6 1 213.32 207.75 122.59 o -9 6 1 41.51 33.27 99.43 o -8 6 1 897.35 762.45 111.32 o -7 6 1 1531.97 1481.81 109.89 o -6 6 1 6520.86 6338.49 233.22 o -5 6 1 3389.17 3456.69 138.56 o -4 6 1 6497.87 6363.15 222.33 o -3 6 1 1459.13 1575.29 84.19 o -2 6 1 4494.29 4422.15 141.90 o -1 6 1 7880.77 7703.52 200.25 o 0 6 1 4347.52 4155.98 117.32 o 1 6 1 7700.51 7455.63 221.88 o 2 6 1 4702.05 4721.99 143.50 o 3 6 1 1563.52 1508.68 68.20 o 4 6 1 6689.89 6348.10 223.18 o 5 6 1 3356.85 3194.37 137.46 o 6 6 1 6758.55 6654.14 237.14 o 7 6 1 1639.97 1724.96 115.98 o 8 6 1 1119.01 1130.03 150.14 o 9 6 1 63.56 110.45 98.11 o 10 6 1 176.16 204.92 124.19 o 11 6 1 62.42 -54.64 180.14 o -11 7 1 16.57 101.81 154.16 o -10 7 1 253.19 196.39 121.94 o -9 7 1 458.66 269.92 119.26 o -8 7 1 369.27 343.83 103.80 o -7 7 1 370.00 312.05 84.78 o -6 7 1 112.61 135.20 94.63 o -5 7 1 2180.62 2416.68 125.49 o -4 7 1 4640.01 4904.30 178.12 o -3 7 1 5125.24 4897.22 175.01 o -2 7 1 11976.36 11593.46 338.22 o -1 7 1 6782.81 6928.72 193.52 o 0 7 1 12097.48 10979.89 285.60 o 1 7 1 7418.48 7533.98 216.08 o 2 7 1 12399.44 11832.06 339.40 o 3 7 1 4860.60 4586.01 173.26 o 4 7 1 4500.47 4447.58 176.19 o 5 7 1 2389.31 2365.39 120.34 o 6 7 1 129.84 103.44 74.72 o 7 7 1 373.88 456.72 87.32 o 8 7 1 333.22 455.42 97.62 o 9 7 1 522.43 308.59 181.39 o 10 7 1 208.21 115.49 131.04 o 11 7 1 20.38 -189.38 138.08 o -10 8 1 28.15 92.86 127.03 o -9 8 1 322.02 208.43 120.10 o -8 8 1 1707.88 1744.23 149.48 o -7 8 1 395.00 232.42 98.02 o -6 8 1 5016.65 5056.54 196.33 o -5 8 1 549.06 594.46 96.91 o -4 8 1 3480.49 3388.70 141.12 o -3 8 1 501.11 529.86 70.33 o -2 8 1 1701.49 1898.96 101.00 o -1 8 1 241.79 350.77 49.10 o 0 8 1 6487.09 6363.03 177.30 o 1 8 1 300.34 353.11 46.11 o 2 8 1 1788.79 1873.12 83.31 o 3 8 1 554.06 561.74 68.82 o 4 8 1 3152.15 2982.02 137.09 o 5 8 1 578.45 672.38 104.98 o 6 8 1 4630.06 4533.67 213.18 o 7 8 1 341.99 184.33 113.46 o 8 8 1 1583.31 1655.98 137.69 o 9 8 1 343.22 307.81 125.81 o 10 8 1 38.35 -80.93 130.70 o -10 9 1 429.57 181.57 138.22 o -9 9 1 1309.72 1109.51 205.58 o -8 9 1 174.10 277.09 117.94 o -7 9 1 1713.92 1770.00 147.79 o -6 9 1 52.89 87.80 82.47 o -5 9 1 394.61 392.69 86.02 o -4 9 1 1187.41 1186.77 99.65 o -3 9 1 1443.38 1661.46 109.95 o -2 9 1 8007.78 7645.16 259.43 o -1 9 1 179.21 216.98 54.97 o 0 9 1 11066.80 10853.98 289.49 o 1 9 1 79.64 104.18 53.37 o 2 9 1 7802.31 7098.07 257.59 o 3 9 1 1291.58 1370.18 231.42 o 4 9 1 962.39 1089.16 100.14 o 5 9 1 322.24 365.30 86.08 o 6 9 1 81.84 148.80 91.07 o 7 9 1 1633.35 1711.28 132.09 o 8 9 1 222.74 309.38 117.99 o 9 9 1 1084.40 1123.54 157.05 o 10 9 1 426.52 364.05 149.47 o -9 10 1 4.01 -87.88 191.76 o -8 10 1 471.04 383.33 129.58 o -7 10 1 128.34 200.80 111.76 o -6 10 1 545.99 544.69 112.72 o -5 10 1 109.58 38.82 84.67 o -4 10 1 1356.70 1379.60 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