#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219265.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_2219265_Fobs loop_ _publ_author_name 'Yu, Chun-Hui' _publ_section_title ; Tetraaqua(1,10-phenanthroline)zinc(II) 3,6-dicarboxybicyclo[2.2.2]oct-7-ene-2,5-dicarboxylate ; _journal_coeditor_code BT2766 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1158 _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 91.555 _cell_angle_gamma 90.000 _cell_length_a 7.4550 _cell_length_b 13.5991 _cell_length_c 22.9833 _exptl_crystal_F_000 1240.00 _reflns_d_resolution_high 0.7503 _[local]_cod_data_source_file bt2766Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 363.24 _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 0 253.19 406.02 24.10 o 2 0 0 131943.39 141639.98 985.76 o 3 0 0 239.84 247.27 35.74 o 4 0 0 31899.50 34273.89 429.71 o 5 0 0 108.06 96.83 35.32 o 6 0 0 6954.38 7356.64 251.01 o 7 0 0 883.56 1025.24 106.39 o 8 0 0 2588.57 2329.75 172.47 o 9 0 0 10.30 40.31 47.79 o 1 1 0 881.25 581.38 38.44 o 2 1 0 2524.97 2584.83 59.46 o 3 1 0 40363.98 43833.64 298.41 o 4 1 0 6707.92 6930.39 137.31 o 5 1 0 4957.21 5471.15 137.95 o 6 1 0 413.75 395.16 47.70 o 7 1 0 1205.82 1195.19 81.37 o 8 1 0 682.32 660.94 71.11 o 9 1 0 100.96 35.41 33.57 o 0 2 0 10505.34 11086.07 123.43 o 1 2 0 725.47 709.66 21.37 o 2 2 0 9834.83 9871.91 170.39 o 3 2 0 229.50 266.58 26.83 o 4 2 0 3503.59 3340.16 96.46 o 5 2 0 315.10 283.57 36.77 o 6 2 0 304.26 323.15 44.30 o 7 2 0 321.59 328.23 49.51 o 8 2 0 2.20 9.68 26.07 o 9 2 0 82.17 121.77 47.02 o 1 3 0 8928.17 10541.08 90.22 o 2 3 0 1097.00 1161.85 31.67 o 3 3 0 4448.03 4949.66 73.93 o 4 3 0 128.61 129.87 24.55 o 5 3 0 1.38 14.11 14.84 o 6 3 0 30.93 18.13 19.26 o 7 3 0 359.56 330.76 50.05 o 8 3 0 107.88 82.62 44.88 o 9 3 0 4.46 -12.26 26.96 o 0 4 0 80.40 41.31 11.28 o 1 4 0 9.51 15.56 6.97 o 2 4 0 3137.48 4044.21 89.08 o 3 4 0 2664.85 2722.88 57.35 o 4 4 0 177.04 132.28 21.21 o 5 4 0 461.29 445.18 36.78 o 6 4 0 0.96 4.87 14.01 o 7 4 0 471.65 483.30 47.11 o 8 4 0 30.30 72.84 26.91 o 9 4 0 103.64 81.43 32.82 o 1 5 0 1678.18 1382.94 35.98 o 2 5 0 1740.66 2030.01 47.05 o 3 5 0 5001.11 5047.94 81.09 o 4 5 0 626.63 595.61 32.59 o 5 5 0 1661.96 1595.08 65.16 o 6 5 0 635.91 645.60 48.32 o 7 5 0 11.44 14.52 16.77 o 8 5 0 180.17 190.52 38.25 o 9 5 0 7.81 -1.41 28.46 o 0 6 0 941.59 749.19 40.23 o 1 6 0 261.58 244.65 18.38 o 2 6 0 2190.46 1887.33 48.25 o 3 6 0 999.58 897.74 37.36 o 4 6 0 198.33 235.05 24.20 o 5 6 0 845.74 825.22 42.84 o 6 6 0 31.71 42.97 20.05 o 7 6 0 1712.82 1741.00 82.34 o 8 6 0 11.88 0.14 18.61 o 9 6 0 344.07 283.01 83.53 o 1 7 0 5224.79 5039.87 78.50 o 2 7 0 1375.14 1442.96 45.09 o 3 7 0 4951.63 5099.75 89.41 o 4 7 0 597.66 608.81 36.36 o 5 7 0 1981.50 2079.04 67.79 o 6 7 0 331.66 369.50 40.90 o 7 7 0 125.68 87.42 27.41 o 8 7 0 89.89 132.16 41.58 o 9 7 0 35.97 40.31 45.30 o 0 8 0 5338.27 5893.43 126.07 o 1 8 0 39.05 41.70 12.39 o 2 8 0 294.00 300.59 24.59 o 3 8 0 1222.33 1210.03 46.93 o 4 8 0 600.41 711.25 39.91 o 5 8 0 964.60 882.85 47.25 o 6 8 0 256.68 236.29 36.27 o 7 8 0 106.63 120.11 60.26 o 8 8 0 54.07 30.98 29.44 o 1 9 0 2851.22 3140.26 70.77 o 2 9 0 138.15 143.51 20.37 o 3 9 0 156.93 163.46 22.74 o 4 9 0 61.72 67.15 17.97 o 5 9 0 1.68 8.19 15.82 o 6 9 0 9.12 0.28 15.22 o 7 9 0 94.00 125.16 40.25 o 8 9 0 1.21 8.83 24.81 o 0 10 0 3416.90 3321.94 107.40 o 1 10 0 346.78 390.57 29.67 o 2 10 0 4464.29 4295.41 89.43 o 3 10 0 791.60 694.96 40.91 o 4 10 0 3293.51 3304.50 105.22 o 5 10 0 186.95 204.46 35.66 o 6 10 0 640.51 680.01 58.55 o 7 10 0 7.65 19.34 28.49 o 8 10 0 8.37 -7.06 39.48 o 1 11 0 1117.06 1107.75 47.97 o 2 11 0 270.99 281.01 35.02 o 3 11 0 834.86 946.23 57.65 o 4 11 0 1575.98 1540.83 76.06 o 5 11 0 98.07 105.82 29.44 o 6 11 0 1033.86 1013.17 69.90 o 7 11 0 26.75 -2.35 24.93 o 0 12 0 122.74 144.62 53.19 o 1 12 0 7.05 2.13 14.59 o 2 12 0 359.60 299.71 37.46 o 3 12 0 17.60 21.43 19.80 o 4 12 0 136.12 120.90 30.10 o 5 12 0 1204.05 1255.87 75.57 o 6 12 0 172.81 139.13 30.13 o 7 12 0 270.64 284.30 59.64 o 1 13 0 81.23 41.04 27.33 o 2 13 0 677.22 692.71 54.41 o 3 13 0 4.44 0.76 17.75 o 4 13 0 127.28 179.65 36.03 o 5 13 0 1.75 17.52 21.09 o 6 13 0 133.20 209.04 36.79 o 0 14 0 28.65 42.80 40.73 o 1 14 0 131.32 108.51 37.99 o 2 14 0 137.13 173.78 44.81 o 3 14 0 33.44 22.46 25.95 o 4 14 0 23.25 28.67 23.41 o 5 14 0 7.96 15.01 23.83 o 6 14 0 20.76 42.53 25.77 o 1 15 0 660.75 649.15 106.80 o 2 15 0 101.06 51.85 32.94 o 3 15 0 147.90 200.72 50.53 o 4 15 0 25.47 18.54 29.92 o 5 15 0 35.56 76.39 40.39 o 0 16 0 157.88 110.54 56.52 o 1 16 0 29.94 14.82 27.05 o 2 16 0 65.49 96.94 40.26 o 3 16 0 1.20 7.90 28.50 o 4 16 0 339.83 316.40 63.56 o 1 17 0 1758.40 1955.86 125.92 o 2 17 0 5.53 17.66 29.68 o 3 17 0 115.98 170.50 53.00 o 0 18 0 114.30 106.80 64.42 o 1 18 0 51.40 65.82 38.50 o -9 1 1 324.11 257.88 55.73 o -8 1 1 161.94 115.51 37.69 o -7 1 1 1525.51 1455.80 88.58 o -6 1 1 465.10 512.38 52.06 o -5 1 1 1604.51 1530.05 74.26 o -3 1 1 5884.29 6420.58 122.80 o -2 1 1 25447.65 29237.68 419.32 o -1 1 1 1087.49 1171.58 28.25 o 0 1 1 5854.28 5931.57 63.61 o 1 1 1 194.42 238.26 18.91 o 2 1 1 2951.18 4457.49 79.47 o 3 1 1 6011.74 5758.92 148.99 o 4 1 1 2152.40 2443.32 83.14 o 5 1 1 2028.28 2018.25 86.22 o 6 1 1 1183.62 1213.33 75.37 o 7 1 1 1425.07 1391.48 88.59 o 8 1 1 91.58 48.30 50.91 o 9 1 1 69.33 53.84 37.16 o -9 2 1 95.67 32.26 34.90 o -8 2 1 428.80 435.43 60.35 o -7 2 1 210.36 235.39 44.07 o -6 2 1 1430.41 1476.85 81.85 o -5 2 1 4.99 28.13 27.84 o -4 2 1 3826.86 3781.01 101.62 o -3 2 1 19.16 43.15 14.38 o -2 2 1 687.26 689.18 26.51 o 0 2 1 237.61 236.80 12.27 o 1 2 1 2008.14 2965.10 46.49 o 2 2 1 8964.40 8590.68 93.06 o 3 2 1 7074.31 6478.32 189.30 o 4 2 1 8924.87 8721.98 156.60 o 5 2 1 819.09 904.88 58.69 o 6 2 1 631.41 622.86 56.66 o 7 2 1 298.05 243.59 45.15 o 8 2 1 1200.84 1119.59 86.93 o 9 2 1 176.27 106.44 42.83 o -9 3 1 563.48 623.27 62.89 o -8 3 1 21.08 16.56 26.84 o -7 3 1 1298.17 1354.16 86.52 o -6 3 1 7.59 -3.95 16.31 o -5 3 1 381.72 381.21 45.09 o -4 3 1 2370.16 2412.72 82.55 o -3 3 1 2158.17 1978.64 46.71 o -2 3 1 11386.55 11088.79 113.97 o -1 3 1 13.62 10.14 5.47 o 0 3 1 23540.66 24254.19 153.68 o 1 3 1 113.25 93.29 9.64 o 2 3 1 753.16 1132.29 31.80 o 3 3 1 40.05 57.27 11.61 o 4 3 1 3717.22 3672.32 103.58 o 5 3 1 1476.40 1357.27 71.88 o 6 3 1 495.21 503.67 53.56 o 7 3 1 2288.06 2339.88 130.29 o 8 3 1 39.19 21.86 27.31 o 9 3 1 27.32 27.84 33.02 o -9 4 1 120.21 117.36 35.37 o -8 4 1 256.71 288.80 43.48 o -7 4 1 96.56 87.37 25.54 o -6 4 1 822.69 799.29 51.28 o -5 4 1 46.26 38.64 16.00 o -4 4 1 1736.58 1589.12 56.53 o -3 4 1 1150.63 1013.41 35.41 o -2 4 1 11.21 50.77 9.91 o -1 4 1 4253.18 5772.33 64.26 o 0 4 1 145.65 168.26 12.50 o 1 4 1 331.67 225.60 15.07 o 2 4 1 688.60 803.13 28.74 o 3 4 1 149.67 294.66 21.57 o 4 4 1 888.52 877.32 37.87 o 5 4 1 309.05 256.06 30.08 o 6 4 1 37.02 29.49 21.53 o 7 4 1 57.96 52.04 28.60 o 8 4 1 285.82 264.28 42.33 o 9 4 1 2.54 3.95 24.43 o -9 5 1 58.45 54.03 46.96 o -8 5 1 165.05 189.51 37.69 o -7 5 1 236.70 221.32 36.61 o -6 5 1 503.87 448.69 41.84 o -5 5 1 245.47 234.41 25.96 o -4 5 1 235.81 199.44 21.50 o -3 5 1 41.42 97.76 14.96 o -2 5 1 226.74 164.86 15.73 o -1 5 1 8.31 17.72 7.71 o 0 5 1 12.53 16.44 7.50 o 1 5 1 3152.16 3243.81 54.69 o 2 5 1 5493.38 5862.97 79.68 o 3 5 1 40.76 45.85 11.66 o 4 5 1 163.50 179.80 20.97 o 5 5 1 437.79 437.40 37.61 o 6 5 1 35.28 34.69 17.99 o 7 5 1 397.26 399.64 44.67 o 8 5 1 87.28 71.06 26.98 o 9 5 1 59.66 48.50 34.30 o -9 6 1 58.72 68.16 51.12 o -8 6 1 3.59 2.25 20.72 o -7 6 1 55.27 25.02 19.81 o -6 6 1 0.11 -12.10 12.10 o -5 6 1 1266.45 1150.61 56.63 o -4 6 1 495.78 526.11 32.66 o -3 6 1 436.96 512.76 28.90 o -2 6 1 336.67 421.38 24.15 o -1 6 1 64.68 60.08 10.92 o 0 6 1 2177.05 2189.19 47.26 o 1 6 1 919.94 1125.53 35.51 o 2 6 1 476.49 478.41 26.10 o 3 6 1 1025.40 1170.53 42.25 o 4 6 1 78.15 65.64 16.20 o 5 6 1 308.25 295.41 29.41 o 6 6 1 41.97 16.41 16.79 o 7 6 1 39.01 43.49 21.84 o 8 6 1 6.89 16.96 21.52 o 9 6 1 39.05 -12.88 33.66 o -9 7 1 39.67 34.08 44.88 o -8 7 1 24.54 11.12 40.31 o -7 7 1 178.43 208.85 59.43 o -6 7 1 117.71 146.51 29.00 o -5 7 1 533.02 515.92 36.96 o -4 7 1 552.56 593.57 35.57 o -3 7 1 1715.41 1605.49 50.55 o -2 7 1 1435.25 1322.11 42.97 o -1 7 1 25.79 30.12 10.24 o 0 7 1 359.25 287.89 20.59 o 1 7 1 24.45 21.58 9.58 o 2 7 1 599.24 587.40 30.29 o 3 7 1 182.47 218.05 22.50 o 4 7 1 1485.96 1635.36 56.35 o 5 7 1 440.61 390.36 33.24 o 6 7 1 318.89 303.60 38.40 o 7 7 1 493.75 497.71 50.56 o 8 7 1 31.06 6.65 25.36 o 9 7 1 171.95 77.71 54.03 o -8 8 1 647.48 687.16 79.42 o -7 8 1 396.41 338.38 57.74 o -6 8 1 1186.18 1316.69 88.67 o -5 8 1 910.09 952.22 47.93 o -4 8 1 584.07 661.68 38.78 o -3 8 1 4345.24 4397.73 86.15 o -2 8 1 51.83 87.85 16.09 o -1 8 1 5954.37 6276.26 92.62 o 0 8 1 314.00 313.99 23.35 o 1 8 1 13216.00 13384.84 168.50 o 2 8 1 926.96 905.80 38.94 o 3 8 1 2878.93 3020.34 72.94 o 4 8 1 3589.94 3547.31 84.54 o 5 8 1 1217.02 1196.08 54.30 o 6 8 1 884.94 924.47 59.39 o 7 8 1 191.88 235.27 49.80 o 8 8 1 114.45 142.92 44.33 o -8 9 1 27.15 42.23 33.14 o -7 9 1 510.66 632.39 73.16 o -6 9 1 77.80 97.02 27.47 o -5 9 1 568.88 489.45 46.92 o -4 9 1 1780.94 1870.42 77.52 o -3 9 1 660.93 643.08 36.82 o -2 9 1 2590.73 2496.63 64.82 o -1 9 1 540.75 582.94 32.50 o 0 9 1 5779.85 5733.44 93.53 o 1 9 1 348.19 362.83 26.92 o 2 9 1 3744.56 3572.32 78.37 o 3 9 1 2907.21 2795.78 73.44 o 4 9 1 391.49 384.49 33.02 o 5 9 1 2758.96 2570.11 80.19 o 6 9 1 287.43 310.20 42.38 o 7 9 1 1600.60 1521.33 102.88 o 8 9 1 48.35 32.86 29.84 o -8 10 1 102.56 165.40 74.39 o -7 10 1 1204.75 1081.14 92.27 o -6 10 1 197.78 225.27 39.99 o -5 10 1 1193.98 1230.70 70.20 o -4 10 1 1438.78 1389.27 69.80 o -3 10 1 4868.10 4692.12 119.03 o -2 10 1 1007.68 950.39 43.74 o -1 10 1 15806.32 15431.82 162.23 o 0 10 1 433.96 435.17 30.42 o 1 10 1 5135.97 5071.32 111.51 o 2 10 1 600.31 608.08 36.46 o 3 10 1 11048.88 11141.18 150.50 o 4 10 1 158.94 135.57 29.41 o 5 10 1 2510.71 2610.30 99.20 o 6 10 1 67.48 78.56 26.39 o 7 10 1 413.11 393.94 63.75 o 8 10 1 72.07 91.84 60.68 o -7 11 1 24.94 43.16 34.91 o -6 11 1 326.28 336.11 76.77 o -5 11 1 306.36 223.79 38.22 o -4 11 1 2307.01 2220.10 90.52 o -3 11 1 231.79 226.29 34.52 o -2 11 1 2062.27 2172.66 82.54 o -1 11 1 16.09 14.73 15.70 o 0 11 1 4420.37 4370.85 91.03 o 1 11 1 0.14 6.33 11.35 o 2 11 1 3148.65 3101.64 80.50 o 3 11 1 363.80 399.61 41.48 o 4 11 1 832.94 842.51 76.04 o 5 11 1 71.62 51.77 24.00 o 6 11 1 1181.59 1100.10 72.41 o 7 11 1 108.70 121.41 62.75 o -7 12 1 171.22 95.17 60.68 o -6 12 1 4.76 6.11 21.63 o -5 12 1 330.27 349.69 47.08 o -4 12 1 221.41 231.41 38.21 o -3 12 1 86.93 56.13 22.35 o -2 12 1 255.75 302.37 37.67 o -1 12 1 9.11 9.32 14.99 o 0 12 1 84.21 76.44 23.29 o 1 12 1 35.81 42.84 19.38 o 2 12 1 533.30 593.67 57.84 o 3 12 1 132.74 147.65 31.17 o 4 12 1 41.06 34.01 21.24 o 5 12 1 28.83 9.38 19.52 o 6 12 1 752.19 790.79 66.15 o 7 12 1 101.60 78.98 39.93 o -6 13 1 155.28 143.54 38.09 o -5 13 1 2.05 -4.90 18.96 o -4 13 1 623.38 593.48 55.89 o -3 13 1 22.76 51.06 23.53 o -2 13 1 1127.78 1147.99 66.80 o -1 13 1 155.65 94.47 26.11 o 0 13 1 2258.26 2191.16 112.23 o 1 13 1 48.26 69.43 31.21 o 2 13 1 1275.03 1353.33 91.37 o 3 13 1 36.53 28.10 20.64 o 4 13 1 485.30 411.85 48.77 o 5 13 1 102.03 87.78 31.33 o 6 13 1 59.29 68.27 28.83 o -6 14 1 307.11 336.32 52.82 o -5 14 1 160.89 163.23 38.91 o -4 14 1 84.96 107.89 31.61 o -3 14 1 149.99 189.37 37.61 o -2 14 1 169.01 146.44 41.84 o -1 14 1 161.02 162.00 43.09 o 0 14 1 12.91 -4.14 21.23 o 1 14 1 564.33 614.80 69.04 o 2 14 1 316.92 347.19 56.42 o 3 14 1 574.53 729.04 76.55 o 4 14 1 267.47 303.66 56.93 o 5 14 1 174.34 168.91 48.91 o 6 14 1 69.10 101.32 32.41 o -5 15 1 159.98 210.76 55.67 o -4 15 1 367.51 391.08 65.00 o -3 15 1 4.69 22.18 28.64 o -2 15 1 1733.23 1851.90 113.34 o -1 15 1 109.51 157.37 44.73 o 0 15 1 558.82 643.81 72.14 o 1 15 1 2.63 6.69 25.13 o 2 15 1 287.14 312.83 57.85 o 3 15 1 4.07 8.50 27.36 o 4 15 1 201.97 253.50 56.86 o 5 15 1 297.67 395.22 96.00 o -4 16 1 141.65 149.60 49.89 o -3 16 1 74.61 81.51 38.17 o -2 16 1 21.08 2.63 28.05 o -1 16 1 82.58 53.32 35.54 o 0 16 1 147.84 164.75 46.36 o 1 16 1 944.97 1004.18 90.04 o 2 16 1 205.88 222.71 53.89 o 3 16 1 226.79 244.94 55.50 o 4 16 1 312.29 370.58 67.30 o -3 17 1 219.83 245.26 59.55 o -2 17 1 199.00 131.77 46.27 o -1 17 1 2.44 -7.33 25.48 o 0 17 1 166.89 192.21 52.01 o 1 17 1 6.21 37.30 31.83 o 2 17 1 89.73 63.56 38.75 o 3 17 1 10.92 4.97 30.98 o -1 18 1 40.28 59.62 39.50 o 0 18 1 30.66 7.49 32.58 o 1 18 1 79.41 101.97 44.48 o -9 0 2 394.69 372.36 89.35 o -8 0 2 56.55 80.21 45.71 o -7 0 2 1611.80 1525.19 126.75 o -6 0 2 1544.69 1599.16 117.61 o -5 0 2 418.63 419.74 58.60 o -4 0 2 39374.09 43759.56 479.58 o -3 0 2 3892.21 3668.76 119.69 o -2 0 2 64103.16 68362.02 438.02 o 2 0 2 37756.73 36559.18 330.39 o 3 0 2 15063.85 14289.79 245.61 o 4 0 2 22585.87 24592.91 371.95 o 5 0 2 4756.93 4414.31 178.28 o 6 0 2 2176.29 2255.36 142.54 o 7 0 2 2270.64 2158.12 154.18 o 8 0 2 75.68 34.49 38.65 o 9 0 2 5.60 5.40 43.22 o -9 1 2 205.03 244.42 55.24 o -8 1 2 285.05 291.19 52.45 o -7 1 2 352.42 395.72 52.75 o -6 1 2 2088.59 2003.34 93.06 o -5 1 2 908.85 991.27 59.36 o -4 1 2 5117.62 5092.60 134.86 o -3 1 2 275.56 213.80 23.72 o -2 1 2 598.93 606.15 29.47 o -1 1 2 47516.78 49681.83 832.00 o 0 1 2 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