#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218364.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_2218364_Fobs loop_ _publ_author_name 'Zhang, Dong-Fang' 'Zhou, Mei-Huan' 'Yuan, Chang-Ji' _publ_section_title ; Dichlorido{2-[2-(piperidin-1-yl)ethyliminomethyl]phenolato}zinc(II) monohydrate ; _journal_coeditor_code CI2598 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m825 _journal_page_last m826 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.200 _cell_angle_gamma 90.000 _cell_length_a 9.1860 _cell_length_b 19.8750 _cell_length_c 9.9660 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file ci2598Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 208.59 _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+1/2, -z+1/2' '-x, -y, -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 1 0 0 663.88 741.30 21.59 o 2 0 0 28989.93 27998.63 589.22 o 3 0 0 4810.81 4925.97 118.53 o 4 0 0 1576.18 1706.88 55.12 o 5 0 0 2195.63 2022.79 85.91 o 6 0 0 1830.73 1760.32 66.03 o 7 0 0 1576.46 1328.52 118.37 o 8 0 0 401.35 480.73 64.23 o 9 0 0 94.47 79.68 35.15 o 10 0 0 55.99 44.41 44.69 o 11 0 0 143.97 140.43 65.81 o 1 1 0 2022.43 2016.30 34.10 o 2 1 0 16678.37 17103.46 258.30 o 3 1 0 4178.56 4180.95 72.98 o 4 1 0 3.20 12.19 5.93 o 5 1 0 670.04 660.25 24.91 o 6 1 0 136.53 144.05 14.48 o 7 1 0 5.49 24.13 14.08 o 8 1 0 88.32 125.09 27.13 o 9 1 0 10.54 30.37 24.23 o 10 1 0 56.34 89.74 51.71 o 11 1 0 0.23 -9.48 27.40 o 0 2 0 23343.70 21472.47 450.69 o 1 2 0 2710.79 2754.06 49.36 o 2 2 0 13811.26 13975.48 227.41 o 3 2 0 910.10 886.73 22.74 o 4 2 0 731.92 749.03 22.96 o 5 2 0 4322.38 4124.72 79.18 o 6 2 0 436.77 431.00 27.74 o 7 2 0 388.53 448.03 39.07 o 8 2 0 481.67 529.01 47.36 o 9 2 0 60.86 63.19 26.79 o 10 2 0 53.14 16.28 50.12 o 11 2 0 17.24 43.84 32.94 o 1 3 0 6492.79 6535.43 123.93 o 2 3 0 276.07 331.54 11.59 o 3 3 0 2294.12 2166.22 42.93 o 4 3 0 3734.92 3463.80 65.67 o 5 3 0 4516.92 4515.67 85.10 o 6 3 0 1305.05 1237.09 43.05 o 7 3 0 2.63 -4.50 11.84 o 8 3 0 674.49 652.16 59.90 o 9 3 0 556.76 623.69 62.34 o 10 3 0 27.98 51.80 29.38 o 11 3 0 10.07 -36.37 38.82 o 0 4 0 5771.50 6118.40 134.50 o 1 4 0 745.04 731.95 18.30 o 2 4 0 6769.28 6859.30 118.16 o 3 4 0 4661.46 4718.83 86.32 o 4 4 0 293.11 316.30 15.94 o 5 4 0 13.74 11.01 11.16 o 6 4 0 63.41 84.53 16.13 o 7 4 0 337.60 406.49 34.92 o 8 4 0 46.86 54.03 24.01 o 9 4 0 1.46 -1.78 22.89 o 10 4 0 22.01 1.30 25.32 o 11 4 0 5.79 22.08 44.73 o 1 5 0 2706.75 2599.21 49.66 o 2 5 0 5539.82 5399.71 95.90 o 3 5 0 1924.77 1810.83 44.41 o 4 5 0 8259.54 8300.97 137.74 o 5 5 0 410.69 396.85 37.43 o 6 5 0 700.09 722.27 35.70 o 7 5 0 905.84 912.41 49.44 o 8 5 0 606.50 671.24 60.96 o 9 5 0 964.06 1102.49 81.61 o 10 5 0 0.60 -25.52 25.29 o 0 6 0 1249.73 1212.78 43.99 o 1 6 0 4059.38 4145.43 69.93 o 2 6 0 846.46 955.54 25.73 o 3 6 0 142.25 153.82 11.34 o 4 6 0 463.54 448.08 18.35 o 5 6 0 551.48 552.43 28.28 o 6 6 0 384.93 454.55 34.85 o 7 6 0 13.73 47.06 19.99 o 8 6 0 356.14 405.21 53.15 o 9 6 0 96.64 130.21 34.25 o 10 6 0 13.23 19.86 34.76 o 1 7 0 3205.50 3304.72 58.60 o 2 7 0 4986.02 4962.23 91.60 o 3 7 0 434.38 494.88 21.92 o 4 7 0 1195.80 1168.19 36.12 o 5 7 0 1063.49 983.90 36.82 o 6 7 0 1258.73 1145.87 56.99 o 7 7 0 555.50 661.36 51.25 o 8 7 0 1.65 -0.08 18.69 o 9 7 0 3.01 23.22 34.77 o 10 7 0 10.81 25.23 28.82 o 0 8 0 66.79 53.64 9.47 o 1 8 0 5145.96 5072.86 86.33 o 2 8 0 4073.71 3870.77 75.49 o 3 8 0 5826.51 5629.47 105.91 o 4 8 0 1349.07 1365.06 40.48 o 5 8 0 1369.83 1336.22 60.26 o 6 8 0 3.23 22.95 19.81 o 7 8 0 5.27 -7.88 14.76 o 8 8 0 920.30 1037.28 70.87 o 9 8 0 20.28 37.19 28.15 o 10 8 0 146.24 159.00 41.76 o 1 9 0 1054.62 1061.85 26.90 o 2 9 0 0.55 13.94 6.25 o 3 9 0 970.99 987.06 30.73 o 4 9 0 273.30 276.05 32.96 o 5 9 0 159.77 148.86 21.09 o 6 9 0 2251.69 2032.06 71.39 o 7 9 0 0.30 16.18 18.16 o 8 9 0 0.40 22.69 19.54 o 9 9 0 112.24 153.90 39.61 o 10 9 0 3.85 26.10 32.50 o 0 10 0 935.57 1273.98 44.06 o 1 10 0 352.38 370.99 18.43 o 2 10 0 1230.59 1050.57 31.32 o 3 10 0 3141.38 3161.20 69.28 o 4 10 0 313.55 307.84 20.30 o 5 10 0 2711.09 2459.93 77.02 o 6 10 0 122.40 181.32 26.60 o 7 10 0 514.30 591.43 46.50 o 8 10 0 182.26 288.16 37.82 o 9 10 0 55.80 70.93 32.61 o 10 10 0 52.50 76.36 36.43 o 1 11 0 840.49 866.50 25.99 o 2 11 0 5915.32 6006.52 113.81 o 3 11 0 286.97 303.17 19.50 o 4 11 0 1300.38 1202.76 52.48 o 5 11 0 0.89 16.87 12.04 o 6 11 0 447.24 460.79 39.11 o 7 11 0 98.53 106.52 24.87 o 8 11 0 10.42 4.20 20.07 o 9 11 0 190.67 280.19 51.81 o 10 11 0 4.46 8.53 39.74 o 0 12 0 644.96 652.18 32.62 o 1 12 0 983.14 951.94 28.54 o 2 12 0 27.51 42.93 9.64 o 3 12 0 518.30 522.76 28.79 o 4 12 0 852.46 787.81 43.01 o 5 12 0 171.25 193.83 25.18 o 6 12 0 325.85 317.39 35.29 o 7 12 0 490.07 473.11 49.25 o 8 12 0 1.35 7.30 20.76 o 9 12 0 73.85 90.99 34.03 o 1 13 0 4978.48 4933.51 91.28 o 2 13 0 1020.72 1086.60 80.82 o 3 13 0 38.36 28.55 10.88 o 4 13 0 1338.47 1242.99 55.18 o 5 13 0 73.97 60.60 18.65 o 6 13 0 2741.35 2452.02 84.65 o 7 13 0 1142.57 1016.56 57.71 o 8 13 0 8.12 24.50 21.69 o 9 13 0 152.78 156.96 33.32 o 0 14 0 816.52 805.14 57.72 o 1 14 0 268.73 331.95 20.23 o 2 14 0 312.26 337.20 22.52 o 3 14 0 30.70 46.20 12.19 o 4 14 0 83.45 79.06 18.76 o 5 14 0 38.24 46.30 17.15 o 6 14 0 3.63 21.96 17.55 o 7 14 0 103.65 74.13 39.05 o 8 14 0 1.31 11.15 20.37 o 9 14 0 35.94 55.16 28.36 o 1 15 0 2212.01 2080.28 54.47 o 2 15 0 1031.78 1058.09 37.56 o 3 15 0 129.36 141.19 18.27 o 4 15 0 985.85 853.69 49.51 o 5 15 0 40.64 48.99 18.35 o 6 15 0 382.62 424.30 45.45 o 7 15 0 362.61 319.57 57.42 o 8 15 0 85.81 73.25 25.64 o 9 15 0 19.51 -1.17 27.68 o 0 16 0 2197.82 2135.60 79.76 o 1 16 0 38.39 41.31 11.64 o 2 16 0 2014.19 1808.43 52.77 o 3 16 0 625.34 578.35 41.91 o 4 16 0 8.59 9.46 13.66 o 5 16 0 196.19 214.46 30.58 o 6 16 0 0.73 -3.54 16.29 o 7 16 0 204.80 222.50 37.50 o 8 16 0 4.39 7.34 22.06 o 1 17 0 53.02 46.33 13.15 o 2 17 0 635.78 574.97 63.32 o 3 17 0 108.07 130.41 26.08 o 4 17 0 217.00 234.89 32.22 o 5 17 0 6.00 -7.66 13.58 o 6 17 0 173.59 150.76 34.18 o 7 17 0 25.91 42.69 23.04 o 8 17 0 2.58 -8.82 24.17 o 0 18 0 871.66 798.38 52.85 o 1 18 0 209.46 221.43 23.61 o 2 18 0 1191.14 1169.15 46.74 o 3 18 0 1481.94 1380.30 62.49 o 4 18 0 313.64 262.35 47.97 o 5 18 0 535.10 571.76 108.49 o 6 18 0 106.69 69.46 25.08 o 7 18 0 71.32 46.42 26.92 o 8 18 0 136.27 86.40 42.00 o 1 19 0 2.05 9.41 12.50 o 2 19 0 9.31 19.11 14.22 o 3 19 0 32.62 22.96 16.23 o 4 19 0 12.71 26.31 21.96 o 5 19 0 94.27 86.97 23.71 o 6 19 0 253.88 166.23 48.47 o 7 19 0 18.27 16.91 25.83 o 0 20 0 206.90 201.36 34.68 o 1 20 0 143.55 177.50 24.14 o 2 20 0 98.99 105.26 22.73 o 3 20 0 58.54 45.30 26.83 o 4 20 0 237.37 198.39 31.20 o 5 20 0 106.25 87.20 35.38 o 6 20 0 43.90 22.65 24.86 o 7 20 0 13.68 57.65 50.40 o 1 21 0 295.92 379.99 48.09 o 2 21 0 520.98 547.96 44.95 o 3 21 0 80.02 75.90 25.69 o 4 21 0 280.81 238.24 56.23 o 5 21 0 1.50 6.64 22.53 o 6 21 0 67.34 43.20 25.39 o 0 22 0 130.18 199.34 38.45 o 1 22 0 46.00 45.87 18.50 o 2 22 0 2.03 23.85 23.29 o 3 22 0 19.97 -2.48 24.48 o 4 22 0 3.12 16.06 23.07 o 5 22 0 40.44 29.18 25.73 o 1 23 0 327.91 434.26 54.36 o 2 23 0 105.71 107.65 39.14 o 3 23 0 151.09 211.24 45.01 o 4 23 0 262.70 213.32 45.92 o 5 23 0 42.58 47.39 29.78 o 0 24 0 55.31 66.33 49.76 o 1 24 0 32.77 6.19 46.54 o 2 24 0 63.28 40.03 30.37 o 3 24 0 47.67 47.15 29.96 o 4 24 0 1.54 -17.74 33.03 o 1 25 0 221.95 319.48 80.94 o 2 25 0 1.53 24.90 59.21 o -11 1 1 8.36 38.52 33.83 o -10 1 1 353.25 436.94 63.55 o -9 1 1 254.29 299.11 48.53 o -8 1 1 78.09 89.11 23.43 o -7 1 1 352.81 373.16 23.12 o -6 1 1 658.39 737.78 28.95 o -5 1 1 7274.65 7077.23 122.84 o -4 1 1 20016.85 19683.77 325.12 o -3 1 1 5305.32 5341.34 89.80 o -2 1 1 27004.41 25688.73 383.40 o -1 1 1 7533.61 8071.66 137.78 o 0 1 1 2644.95 2773.37 44.17 o 1 1 1 13156.31 13747.86 231.85 o 2 1 1 492.61 488.20 13.91 o 3 1 1 45.65 65.26 7.00 o 4 1 1 11134.93 11101.25 179.05 o 5 1 1 225.14 205.85 14.66 o 6 1 1 1436.52 1342.29 55.74 o 7 1 1 26.71 14.52 16.25 o 8 1 1 744.33 954.67 88.82 o 9 1 1 1008.81 994.05 78.20 o 10 1 1 36.68 22.47 31.84 o -11 2 1 22.38 -15.97 28.32 o -10 2 1 53.35 57.31 30.08 o -9 2 1 120.71 111.17 29.75 o -8 2 1 723.88 758.44 60.35 o -7 2 1 843.97 835.13 38.91 o -6 2 1 173.55 174.21 15.84 o -5 2 1 2012.77 2046.17 50.38 o -4 2 1 1094.84 1083.28 29.23 o -3 2 1 8646.81 9297.52 159.27 o -2 2 1 3148.57 3255.26 69.31 o -1 2 1 1673.15 1665.28 31.84 o 0 2 1 76.03 121.47 9.43 o 1 2 1 50.82 54.05 5.52 o 2 2 1 1357.20 1446.08 34.45 o 3 2 1 108.89 114.68 8.09 o 4 2 1 586.38 610.80 26.15 o 5 2 1 6673.72 6611.44 133.72 o 6 2 1 105.82 105.29 16.54 o 7 2 1 424.92 439.72 41.04 o 8 2 1 3.31 3.27 20.55 o 9 2 1 0.84 2.50 23.03 o 10 2 1 21.31 33.54 28.83 o -11 3 1 41.07 97.92 40.58 o -10 3 1 8.48 12.84 24.24 o -9 3 1 119.41 180.34 35.97 o -8 3 1 338.44 372.19 35.17 o -7 3 1 272.44 293.64 25.79 o -6 3 1 23.00 20.17 11.90 o -5 3 1 3445.32 3414.91 73.11 o -4 3 1 1936.46 1912.16 42.18 o -3 3 1 2921.82 2804.14 57.43 o -2 3 1 1144.43 1162.36 27.46 o -1 3 1 2688.72 2762.30 49.94 o 0 3 1 7055.44 6822.37 112.45 o 1 3 1 597.36 648.16 16.94 o 2 3 1 5021.77 5034.35 94.88 o 3 3 1 2903.51 2837.46 52.63 o 4 3 1 161.21 152.29 15.04 o 5 3 1 358.03 463.45 27.05 o 6 3 1 6.42 9.21 10.81 o 7 3 1 689.73 690.99 50.26 o 8 3 1 16.43 16.06 21.97 o 9 3 1 109.66 165.24 37.13 o 10 3 1 41.56 67.84 31.78 o -11 4 1 54.37 126.23 60.62 o -10 4 1 64.43 45.92 28.04 o -9 4 1 151.70 175.61 36.16 o -8 4 1 935.72 981.97 54.14 o -7 4 1 39.00 40.78 14.68 o -6 4 1 233.37 309.51 32.11 o -5 4 1 1822.80 1771.19 45.77 o -4 4 1 329.08 347.56 22.66 o -3 4 1 8656.73 8226.94 159.62 o -2 4 1 495.70 477.83 16.01 o -1 4 1 22137.76 21280.82 340.99 o 0 4 1 11961.96 12054.21 182.42 o 1 4 1 1907.32 1989.54 36.54 o 2 4 1 2640.90 2521.30 46.18 o 3 4 1 326.32 324.50 18.15 o 4 4 1 5694.93 5726.03 99.15 o 5 4 1 3940.20 3895.87 89.42 o 6 4 1 26.91 33.39 12.84 o 7 4 1 1236.00 1272.68 60.55 o 8 4 1 346.47 425.09 61.08 o 9 4 1 98.37 78.77 34.49 o 10 4 1 206.55 207.02 51.26 o -11 5 1 0.18 24.58 32.02 o -10 5 1 73.33 76.43 40.46 o -9 5 1 5.60 0.72 27.22 o -8 5 1 199.04 253.12 37.04 o -7 5 1 462.37 463.55 36.83 o -6 5 1 197.46 216.58 28.59 o -5 5 1 993.43 984.82 32.08 o -4 5 1 4368.40 4293.18 86.29 o -3 5 1 837.49 862.99 25.99 o -2 5 1 187.45 234.30 12.09 o -1 5 1 238.02 256.23 15.44 o 0 5 1 6182.63 6510.69 103.01 o 1 5 1 1403.70 1418.10 36.13 o 2 5 1 3608.59 3693.10 64.50 o 3 5 1 878.10 852.58 23.41 o 4 5 1 233.45 253.00 14.93 o 5 5 1 13.42 29.13 10.38 o 6 5 1 9.72 13.35 11.99 o 7 5 1 467.66 491.65 52.39 o 8 5 1 235.63 250.34 43.73 o 9 5 1 29.12 22.04 27.90 o 10 5 1 66.33 75.51 36.73 o -11 6 1 1.20 32.07 34.07 o -10 6 1 642.54 707.10 70.39 o -9 6 1 10.76 -12.84 24.26 o -8 6 1 999.77 1029.94 56.12 o -7 6 1 70.95 76.56 19.14 o -6 6 1 2229.64 2325.35 109.63 o -5 6 1 35.54 26.08 9.32 o -4 6 1 294.41 335.31 28.70 o -3 6 1 8277.57 8148.56 144.22 o -2 6 1 106.42 133.40 9.98 o -1 6 1 10.98 15.00 4.69 o 0 6 1 12.43 17.87 4.40 o 1 6 1 323.08 369.66 13.78 o 2 6 1 8689.20 8617.13 137.98 o 3 6 1 3626.98 3464.34 63.62 o 4 6 1 3032.79 2891.04 69.32 o 5 6 1 1240.13 1216.48 60.02 o 6 6 1 240.59 228.93 27.13 o 7 6 1 826.20 860.05 49.51 o 8 6 1 588.13 729.34 67.86 o 9 6 1 292.41 327.30 51.87 o 10 6 1 140.87 148.86 42.63 o -11 7 1 1.40 -32.33 38.05 o -10 7 1 0.83 31.99 28.62 o -9 7 1 396.00 508.30 59.07 o -8 7 1 2.68 0.10 17.01 o -7 7 1 416.88 451.40 41.69 o -6 7 1 129.27 163.20 24.41 o -5 7 1 1322.02 1287.95 39.94 o -4 7 1 9774.63 9732.04 192.57 o -3 7 1 26.90 48.22 8.29 o -2 7 1 8353.26 8082.85 140.67 o -1 7 1 7.09 14.51 4.50 o 0 7 1 1458.87 1357.73 31.40 o 1 7 1 5407.54 5377.51 90.24 o 2 7 1 1196.04 1153.02 28.03 o 3 7 1 6934.05 6573.51 110.90 o 4 7 1 1607.05 1537.82 50.28 o 5 7 1 241.40 256.41 22.69 o 6 7 1 8.86 4.30 15.00 o 7 7 1 38.26 28.53 17.85 o 8 7 1 289.78 357.20 50.54 o 9 7 1 153.49 184.46 44.12 o 10 7 1 0.57 -5.81 40.00 o -10 8 1 54.04 65.45 33.44 o -9 8 1 70.74 98.56 28.58 o -8 8 1 67.41 56.88 20.54 o -7 8 1 240.84 288.49 54.79 o -6 8 1 605.14 630.05 44.16 o -5 8 1 1.77 3.98 8.12 o -4 8 1 878.36 872.02 30.20 o -3 8 1 91.78 100.50 11.28 o -2 8 1 6001.45 6150.49 111.59 o -1 8 1 1.13 -1.12 4.75 o 0 8 1 704.26 723.63 21.68 o 1 8 1 2717.66 2656.44 54.56 o 2 8 1 1964.67 1891.07 40.73 o 3 8 1 1677.58 1667.82 38.24 o 4 8 1 292.81 345.77 23.53 o 5 8 1 10.36 20.27 13.90 o 6 8 1 32.35 23.80 18.69 o 7 8 1 377.24 381.39 43.43 o 8 8 1 0.22 -6.99 26.24 o 9 8 1 0.42 14.59 31.17 o 10 8 1 53.88 112.22 42.54 o -10 9 1 15.76 -1.40 26.95 o -9 9 1 382.00 484.67 46.95 o -8 9 1 0.06 5.84 17.52 o -7 9 1 2746.32 2650.30 87.71 o -6 9 1 892.71 798.01 49.42 o -5 9 1 88.66 101.53 13.47 o -4 9 1 1382.96 1396.15 40.67 o -3 9 1 372.02 373.76 23.64 o -2 9 1 2534.29 2151.80 49.31 o -1 9 1 2920.95 2697.10 56.49 o 0 9 1 3056.78 3108.67 62.53 o 1 9 1 4392.08 4225.67 80.79 o 2 9 1 2.95 0.48 6.29 o 3 9 1 6365.62 6133.65 106.57 o 4 9 1 172.02 219.11 20.05 o 5 9 1 189.01 174.02 23.64 o 6 9 1 2067.30 1740.46 66.32 o 7 9 1 388.64 439.53 40.29 o 8 9 1 178.58 177.89 38.65 o 9 9 1 158.69 171.17 58.86 o 10 9 1 79.56 178.21 58.43 o -10 10 1 56.33 82.21 35.45 o -9 10 1 16.91 4.86 20.50 o -8 10 1 267.60 285.21 37.13 o -7 10 1 2.86 18.63 16.76 o -6 10 1 115.16 114.92 23.56 o -5 10 1 49.00 56.73 15.43 o -4 10 1 5.57 24.93 9.06 o -3 10 1 2266.55 2136.13 51.99 o -2 10 1 190.31 192.37 14.54 o -1 10 1 538.61 476.02 19.71 o 0 10 1 387.64 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