#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:51:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181108 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/88/2218817.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_2218817_Fobs loop_ _publ_author_name 'Wei, Yi-Jun' 'Wang, Feng-Wu' 'Zhu, Qi-Yong' _publ_section_title ; Dibromido{2-[2-(piperidinium-1-yl)ethyliminomethyl]phenolato}zinc(II) monohydrate ; _journal_coeditor_code SJ2508 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m859 _journal_page_last m860 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 71.510 _cell_angle_beta 71.215 _cell_angle_gamma 67.571 _cell_length_a 9.2997 _cell_length_b 10.1776 _cell_length_c 11.1667 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.7699 _cod_data_source_file sj2508Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.90 _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 4210.49 4408.99 69.83 o 3 0 0 268.36 260.72 8.86 o 4 0 0 751.67 831.15 19.78 o 5 0 0 2828.11 3011.29 41.96 o 6 0 0 453.38 433.36 13.09 o 7 0 0 126.45 149.88 18.02 o 8 0 0 1419.78 1444.38 50.38 o 9 0 0 64.15 61.74 19.69 o 10 0 0 33.77 22.64 18.97 o -10 1 0 0.96 16.44 19.21 o -9 1 0 191.13 166.95 23.38 o -8 1 0 49.18 53.99 17.03 o -7 1 0 614.92 627.01 31.05 o -6 1 0 340.80 346.57 16.32 o -5 1 0 1607.23 1606.97 36.12 o -4 1 0 669.44 685.29 19.48 o -3 1 0 1551.18 1599.46 32.27 o -2 1 0 2130.75 2198.34 39.61 o -1 1 0 15513.00 13093.14 199.28 o 0 1 0 471.83 568.22 13.30 o 1 1 0 3394.30 3796.78 66.10 o 2 1 0 12222.61 12304.11 204.38 o 3 1 0 29331.88 26417.71 299.71 o 4 1 0 12.43 13.52 2.83 o 5 1 0 978.62 976.03 17.15 o 6 1 0 124.58 129.90 13.81 o 7 1 0 1430.25 1362.03 43.58 o 8 1 0 350.06 351.52 25.83 o 9 1 0 196.36 237.73 24.85 o 10 1 0 10.43 33.41 20.22 o 11 1 0 139.58 141.26 27.98 o -10 2 0 9.88 -7.64 19.24 o -9 2 0 0.41 -4.18 17.21 o -7 2 0 0.06 -10.65 8.26 o -6 2 0 164.39 155.28 12.89 o -5 2 0 1484.52 1476.36 36.39 o -4 2 0 2.15 2.36 5.64 o -3 2 0 10.17 9.49 4.89 o -1 2 0 13.73 20.93 2.75 o 0 2 0 32003.62 24207.60 483.78 o 1 2 0 655.21 748.00 9.57 o 2 2 0 31606.08 29825.49 486.76 o 3 2 0 76.61 77.52 7.61 o 4 2 0 651.35 673.48 22.28 o 5 2 0 574.99 636.05 14.48 o 6 2 0 1924.12 1962.25 50.83 o 7 2 0 350.12 418.81 25.56 o 8 2 0 1658.52 1624.12 52.29 o 9 2 0 140.48 147.05 21.27 o 10 2 0 187.24 223.44 26.64 o 11 2 0 0.02 -25.65 19.36 o -9 3 0 182.19 212.97 29.44 o -7 3 0 214.41 199.52 16.91 o -6 3 0 156.25 147.53 14.14 o -5 3 0 996.39 921.80 29.50 o -4 3 0 572.73 540.60 20.61 o -3 3 0 483.51 487.48 18.05 o -2 3 0 49.14 72.51 7.64 o -1 3 0 3591.00 3507.81 45.99 o 0 3 0 411.05 438.43 10.51 o 1 3 0 5322.96 5656.24 56.78 o 2 3 0 5754.88 5657.60 66.66 o 3 3 0 7671.09 7590.28 134.11 o 4 3 0 2.78 6.17 5.91 o 5 3 0 4830.88 4845.79 95.60 o 6 3 0 155.86 153.67 14.82 o 7 3 0 1052.26 1050.12 38.39 o 8 3 0 542.90 541.14 30.10 o 9 3 0 125.06 144.49 21.89 o 10 3 0 1.51 6.14 17.54 o 11 3 0 286.89 299.17 34.00 o -7 4 0 47.11 45.37 13.48 o -6 4 0 214.39 212.58 17.72 o -5 4 0 601.02 597.75 25.26 o -4 4 0 375.83 383.94 19.98 o -3 4 0 154.18 127.42 11.48 o -2 4 0 44.35 42.24 7.67 o -1 4 0 209.80 203.59 8.78 o 0 4 0 11312.44 10845.31 127.34 o 1 4 0 624.59 631.79 10.89 o 2 4 0 3882.75 3980.82 42.35 o 3 4 0 783.53 829.89 14.28 o 4 4 0 1555.83 1502.72 38.75 o 5 4 0 6.39 10.02 8.41 o 6 4 0 268.58 259.32 18.31 o 7 4 0 532.50 524.25 27.83 o 8 4 0 2524.31 2392.49 65.68 o 9 4 0 261.42 297.68 26.49 o 10 4 0 355.65 342.18 29.86 o 11 4 0 9.05 39.76 21.36 o -8 5 0 43.84 25.41 15.12 o -7 5 0 4.99 15.78 12.80 o -6 5 0 219.47 188.81 18.88 o -5 5 0 814.54 828.85 32.15 o -4 5 0 268.06 295.80 20.37 o -3 5 0 80.23 71.41 11.22 o -2 5 0 442.83 424.15 19.12 o -1 5 0 1471.34 1327.31 25.13 o 0 5 0 773.41 714.00 37.63 o 1 5 0 697.58 774.05 15.43 o 2 5 0 1420.95 1493.12 20.44 o 3 5 0 11238.37 11151.47 110.16 o 4 5 0 0.66 12.80 8.05 o 5 5 0 215.18 160.29 14.17 o 6 5 0 210.15 217.41 17.87 o 7 5 0 445.46 470.56 25.74 o 8 5 0 654.34 674.05 32.72 o 9 5 0 1.17 1.22 14.08 o 10 5 0 7.71 43.67 18.55 o 11 5 0 532.90 514.11 37.88 o -7 6 0 0.31 16.97 15.48 o -6 6 0 178.19 157.97 18.94 o -5 6 0 3.25 24.25 12.98 o -4 6 0 188.96 200.03 18.40 o -3 6 0 25.06 49.87 11.93 o -2 6 0 112.95 136.85 13.84 o -1 6 0 1503.45 1524.63 29.39 o 0 6 0 1673.74 1665.09 30.03 o 1 6 0 680.73 665.72 22.68 o 2 6 0 3640.71 3681.34 52.07 o 3 6 0 147.83 162.26 10.01 o 4 6 0 1797.33 1805.60 33.96 o 5 6 0 229.09 264.63 19.48 o 6 6 0 1227.10 1161.79 39.31 o 7 6 0 501.62 431.82 26.34 o 8 6 0 322.12 278.80 24.01 o 9 6 0 29.69 42.62 17.09 o 10 6 0 555.89 534.16 35.35 o 11 6 0 65.13 57.87 22.04 o -7 7 0 0.91 1.13 15.06 o -6 7 0 6.89 35.14 17.12 o -5 7 0 271.72 236.86 21.80 o -4 7 0 19.47 9.99 12.32 o -3 7 0 61.99 41.97 13.51 o -2 7 0 169.09 184.10 17.33 o -1 7 0 331.75 302.68 14.53 o 0 7 0 233.22 222.00 12.01 o 1 7 0 0.24 3.47 5.66 o 2 7 0 6.59 5.23 6.16 o 3 7 0 3941.44 4205.85 86.60 o 4 7 0 217.17 213.89 12.34 o 5 7 0 700.87 700.18 21.31 o 6 7 0 515.42 509.15 31.57 o 7 7 0 11.73 5.58 13.36 o 8 7 0 153.10 170.79 21.48 o 9 7 0 15.75 -3.07 15.45 o 10 7 0 33.24 28.75 18.11 o 11 7 0 212.40 220.34 27.80 o -6 8 0 114.83 143.02 22.40 o -5 8 0 36.75 33.85 17.78 o -4 8 0 130.62 138.52 19.30 o -3 8 0 7.40 -15.36 12.02 o -2 8 0 44.71 49.66 14.68 o -1 8 0 497.58 493.85 19.79 o 0 8 0 471.26 473.54 46.62 o 1 8 0 50.44 38.69 8.71 o 2 8 0 1555.18 1639.74 32.34 o 3 8 0 36.08 54.05 18.21 o 4 8 0 352.93 400.83 26.99 o 5 8 0 81.23 99.89 17.45 o 6 8 0 836.64 824.08 36.42 o 7 8 0 195.14 214.22 15.49 o 8 8 0 260.84 237.27 27.04 o 9 8 0 5.72 25.14 17.33 o 10 8 0 145.90 167.75 25.44 o -5 9 0 121.74 143.59 23.09 o -4 9 0 3.40 24.97 16.70 o -3 9 0 26.51 10.80 15.09 o -2 9 0 279.80 304.39 23.47 o -1 9 0 3.95 12.79 9.84 o 0 9 0 394.93 392.89 17.77 o 1 9 0 144.30 108.93 11.49 o 2 9 0 4.43 -6.16 7.85 o 3 9 0 1488.11 1403.55 49.31 o 4 9 0 89.13 105.41 18.19 o 5 9 0 265.20 297.35 24.85 o 6 9 0 133.65 137.30 21.65 o 7 9 0 6.70 -1.88 15.63 o 8 9 0 12.31 -3.55 16.14 o 9 9 0 0.91 -8.95 16.49 o 10 9 0 31.09 40.71 21.92 o -3 10 0 36.39 37.73 19.42 o -2 10 0 107.71 110.06 19.90 o -1 10 0 215.39 190.21 19.84 o 0 10 0 27.75 38.69 11.00 o 1 10 0 27.62 39.23 10.79 o 2 10 0 651.51 605.60 21.80 o 3 10 0 347.38 329.78 26.99 o 4 10 0 8.21 15.63 16.17 o 5 10 0 87.52 86.02 19.90 o 6 10 0 620.32 675.15 38.09 o 7 10 0 143.94 135.60 23.27 o 8 10 0 26.04 12.86 19.75 o 9 10 0 12.49 29.05 19.84 o -2 11 0 32.20 43.43 19.03 o -1 11 0 1.87 12.14 15.81 o 0 11 0 1.12 12.83 12.32 o 1 11 0 15.43 18.29 11.06 o 2 11 0 156.37 193.49 24.43 o 3 11 0 194.06 178.25 24.19 o 4 11 0 91.42 74.72 21.00 o 5 11 0 295.64 314.47 31.23 o 6 11 0 0.85 0.24 18.34 o 7 11 0 23.71 34.24 21.92 o 8 11 0 2.13 -5.82 18.55 o 1 12 0 25.48 38.94 13.74 o 2 12 0 142.04 177.12 26.82 o 3 12 0 52.35 56.40 21.00 o 4 12 0 0.57 19.69 20.76 o 5 12 0 3.61 11.45 20.52 o 6 12 0 183.00 226.36 30.63 o -5 -12 1 98.18 120.33 26.13 o -4 -12 1 0.63 -29.08 19.39 o -3 -12 1 20.77 1.25 20.82 o -2 -12 1 143.97 148.81 25.32 o -7 -11 1 0.77 15.36 20.25 o -6 -11 1 236.71 211.30 29.11 o -5 -11 1 5.57 -0.84 18.70 o -4 -11 1 10.51 14.14 18.91 o -3 -11 1 57.94 45.79 20.97 o -2 -11 1 5.57 1.43 17.30 o -1 -11 1 55.53 45.84 12.89 o 0 -11 1 0.98 5.11 11.14 o 1 -11 1 2.10 7.12 15.11 o -8 -10 1 0.72 8.68 20.01 o -7 -10 1 149.64 120.53 25.23 o -6 -10 1 16.87 16.32 19.72 o -5 -10 1 557.60 617.94 38.00 o -4 -10 1 7.35 27.56 18.02 o -3 -10 1 104.88 113.02 20.79 o -2 -10 1 357.33 308.24 28.16 o -1 -10 1 23.03 23.10 10.16 o 0 -10 1 0.34 6.93 10.14 o 1 -10 1 80.92 95.34 14.74 o 2 -10 1 13.23 11.90 17.96 o 3 -10 1 85.57 68.19 20.49 o -9 -9 1 26.54 32.39 21.09 o -8 -9 1 24.72 25.47 19.15 o -7 -9 1 4.53 15.15 17.18 o -6 -9 1 781.22 887.88 43.16 o -5 -9 1 7.60 1.25 16.26 o -4 -9 1 19.73 25.26 16.02 o -3 -9 1 452.43 465.61 30.57 o -2 -9 1 527.73 548.23 20.51 o -1 -9 1 219.01 205.01 14.30 o 0 -9 1 20.80 16.15 10.09 o 1 -9 1 48.70 57.41 12.16 o 2 -9 1 310.72 358.77 26.40 o 3 -9 1 56.61 72.30 19.87 o 4 -9 1 0.19 -23.00 15.33 o -10 -8 1 164.38 165.75 27.62 o -9 -8 1 23.64 24.46 18.55 o -8 -8 1 66.33 96.11 20.10 o -7 -8 1 103.43 80.15 18.61 o -6 -8 1 1.60 6.41 14.44 o -5 -8 1 737.61 785.96 36.42 o -4 -8 1 314.05 352.12 25.74 o -3 -8 1 1684.66 1626.03 52.14 o -2 -8 1 495.10 487.94 17.49 o -1 -8 1 9.25 3.38 7.53 o 0 -8 1 172.93 151.35 11.85 o 1 -8 1 104.98 130.85 32.04 o 2 -8 1 275.50 271.14 16.11 o 3 -8 1 60.41 53.54 16.55 o 4 -8 1 19.07 30.54 16.94 o 5 -8 1 283.02 243.22 26.82 o 6 -8 1 24.99 2.30 18.19 o -10 -7 1 59.64 64.28 20.73 o -9 -7 1 0.47 0.00 15.63 o -8 -7 1 50.57 52.53 17.90 o -7 -7 1 129.98 121.61 18.67 o -6 -7 1 1549.43 1442.20 48.35 o -5 -7 1 12.22 0.57 11.90 o -4 -7 1 61.70 103.23 15.54 o -3 -7 1 850.87 888.52 21.06 o -2 -7 1 1305.94 1334.46 27.31 o -1 -7 1 9.18 16.73 6.77 o 0 -7 1 546.48 563.38 36.52 o 1 -7 1 484.42 443.05 27.65 o 2 -7 1 424.54 382.95 16.90 o 3 -7 1 143.80 152.21 18.40 o 4 -7 1 82.25 89.24 17.33 o 5 -7 1 1.16 9.13 15.57 o 6 -7 1 124.09 169.39 23.30 o 7 -7 1 6.54 24.58 18.79 o -10 -6 1 170.19 185.44 27.29 o -9 -6 1 61.79 57.60 19.30 o -8 -6 1 182.10 211.15 22.73 o -7 -6 1 136.04 116.63 17.03 o -6 -6 1 0.55 7.90 10.77 o -5 -6 1 1626.85 1555.31 46.62 o -4 -6 1 296.35 295.47 20.58 o -3 -6 1 6038.75 6146.84 78.64 o -2 -6 1 335.28 382.52 13.26 o -1 -6 1 10.36 7.66 5.23 o 0 -6 1 909.42 924.74 21.81 o 1 -6 1 145.01 157.86 10.52 o 2 -6 1 237.02 248.63 13.13 o 3 -6 1 477.35 487.42 24.49 o 4 -6 1 0.15 -4.80 10.53 o 5 -6 1 733.05 752.67 33.47 o 6 -6 1 6.77 5.16 13.96 o 7 -6 1 6.85 -11.01 14.97 o -11 -5 1 96.11 155.82 27.38 o -10 -5 1 63.06 57.87 20.40 o -9 -5 1 5.09 3.61 15.27 o -8 -5 1 47.87 62.40 17.06 o -7 -5 1 206.63 183.89 18.97 o -6 -5 1 1892.42 1841.42 51.78 o -5 -5 1 106.13 87.54 13.21 o -4 -5 1 1191.58 1124.87 35.50 o -3 -5 1 2868.33 3148.34 43.53 o -2 -5 1 6212.73 6351.45 66.23 o -1 -5 1 638.67 651.80 14.54 o 0 -5 1 1838.06 1814.50 30.48 o 1 -5 1 942.47 1001.98 21.50 o 2 -5 1 1203.61 1135.03 24.39 o 3 -5 1 139.22 132.73 13.57 o 4 -5 1 586.57 670.05 27.38 o 5 -5 1 6.13 -4.24 10.26 o 6 -5 1 564.99 582.89 28.90 o 7 -5 1 2.92 -7.37 12.14 o 8 -5 1 23.43 9.87 15.42 o -11 -4 1 214.04 292.40 34.33 o -10 -4 1 42.56 7.81 19.92 o -9 -4 1 36.45 42.09 19.33 o -8 -4 1 703.87 781.01 37.73 o -7 -4 1 314.26 398.95 26.49 o -6 -4 1 336.55 325.81 20.97 o -5 -4 1 873.18 875.89 30.87 o -4 -4 1 612.20 581.85 23.03 o -3 -4 1 16619.18 16807.98 190.63 o -2 -4 1 256.58 263.91 33.93 o -1 -4 1 360.61 362.26 8.42 o 0 -4 1 5043.14 5149.11 65.50 o 1 -4 1 1413.14 1496.19 25.79 o 2 -4 1 326.36 298.93 11.53 o 3 -4 1 381.85 398.23 18.76 o 4 -4 1 7.83 21.30 8.77 o 5 -4 1 3126.83 3132.99 67.65 o 6 -4 1 10.59 9.16 11.13 o 7 -4 1 63.45 67.89 14.08 o 8 -4 1 85.06 75.61 15.00 o -11 -3 1 27.49 37.88 24.88 o -10 -3 1 191.81 163.31 25.98 o -9 -3 1 38.19 60.46 19.30 o -8 -3 1 96.10 91.84 19.18 o -7 -3 1 200.40 242.41 20.67 o -6 -3 1 454.18 453.53 24.22 o -5 -3 1 40.80 28.28 9.01 o -4 -3 1 4681.55 4602.34 90.41 o -3 -3 1 113.03 110.47 13.11 o -2 -3 1 3791.06 3704.69 46.06 o -1 -3 1 13428.29 12944.54 147.46 o 0 -3 1 9194.02 9208.78 169.39 o 1 -3 1 2419.69 2333.18 33.27 o 2 -3 1 1475.48 1436.33 32.81 o 3 -3 1 53.49 61.39 8.32 o 4 -3 1 872.66 873.78 27.44 o 5 -3 1 88.39 91.60 11.75 o 6 -3 1 580.19 470.62 22.46 o 7 -3 1 142.74 161.07 16.38 o 8 -3 1 517.34 457.32 24.22 o -11 -2 1 248.87 234.57 31.05 o -10 -2 1 48.93 84.44 23.74 o -9 -2 1 88.92 106.63 21.03 o -8 -2 1 476.05 462.60 29.68 o -7 -2 1 0.38 4.24 10.86 o -6 -2 1 134.66 134.55 14.65 o -5 -2 1 100.28 91.06 11.45 o -4 -2 1 305.12 337.22 22.53 o -3 -2 1 14247.30 14146.54 239.99 o -2 -2 1 32.91 55.31 3.03 o -1 -2 1 6603.27 6608.55 84.74 o 0 -2 1 2879.99 2981.80 37.64 o 1 -2 1 4311.09 4528.34 55.52 o 2 -2 1 482.88 572.87 16.64 o 3 -2 1 3311.32 3408.27 62.31 o 4 -2 1 488.25 497.50 18.52 o 5 -2 1 4514.29 4459.52 82.35 o 6 -2 1 317.41 307.88 16.94 o 7 -2 1 320.02 273.64 17.90 o 9 -2 1 106.56 88.32 22.67 o 10 -2 1 1.93 -6.03 19.78 o -10 -1 1 105.13 131.48 25.86 o -9 -1 1 103.72 68.28 20.61 o -8 -1 1 544.50 607.98 33.44 o -7 -1 1 626.90 711.54 33.47 o -6 -1 1 161.66 183.44 17.06 o -5 -1 1 564.60 563.39 12.33 o -4 -1 1 1788.84 1842.13 33.03 o -3 -1 1 2.28 -0.48 3.89 o -2 -1 1 196.97 228.55 9.74 o -1 -1 1 4459.24 4489.54 52.56 o 0 -1 1 808.44 1049.09 14.41 o 1 -1 1 3.26 13.19 2.15 o 2 -1 1 2985.56 3449.11 58.64 o 3 -1 1 1137.86 1120.99 24.88 o 4 -1 1 2171.17 2137.07 42.42 o 5 -1 1 3.31 1.76 5.73 o 6 -1 1 1173.14 1084.18 28.93 o 7 -1 1 126.29 157.31 12.92 o 8 -1 1 1245.77 1239.46 46.29 o 9 -1 1 2.37 3.52 16.52 o 10 -1 1 9.94 21.30 20.76 o -10 0 1 0.03 20.13 21.06 o -9 0 1 109.29 139.21 23.21 o -8 0 1 636.46 671.01 36.24 o -7 0 1 28.20 20.43 12.68 o -6 0 1 42.05 60.09 6.67 o -5 0 1 369.86 392.61 11.43 o -4 0 1 2179.62 2234.99 31.63 o -3 0 1 14647.99 14334.71 183.84 o -2 0 1 964.50 1018.99 15.96 o -1 0 1 3135.26 3226.80 50.92 o 0 0 1 7648.19 7669.11 117.79 o 1 0 1 5290.17 5314.15 82.56 o 2 0 1 4019.93 4368.99 69.80 o 3 0 1 444.33 474.32 12.89 o 4 0 1 509.26 512.05 14.82 o 5 0 1 6301.56 6161.11 102.04 o 6 0 1 223.02 217.44 9.59 o 7 0 1 1001.86 1038.93 38.00 o 8 0 1 51.29 55.87 15.15 o 9 0 1 424.77 469.34 31.47 o 10 0 1 0.67 -6.20 15.69 o 11 0 1 44.46 31.56 22.49 o -10 1 1 11.56 53.54 22.22 o -9 1 1 47.76 36.06 19.12 o -8 1 1 561.44 601.39 34.09 o -7 1 1 191.69 185.05 19.81 o -6 1 1 205.18 234.94 14.32 o -5 1 1 430.30 443.72 16.11 o -4 1 1 1891.39 1975.67 39.13 o -3 1 1 2752.30 2883.69 51.04 o -2 1 1 1840.82 2016.60 36.33 o -1 1 1 1523.18 1508.27 26.85 o 0 1 1 8010.66 7966.58 122.14 o 1 1 1 117.61 126.47 3.94 o 2 1 1 1298.73 1457.34 18.60 o 3 1 1 6786.38 7349.01 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