#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:17:38 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180996 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/76/2207609.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_2207609_Fobs loop_ _publ_author_name 'Stein, Irena' 'Ruschewitz, Uwe' _publ_section_title ; Poly[diaqua-\m~4~-acetylenedicarboxylato-zinc(II)] ; _journal_coeditor_code NC6056 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2680 _journal_page_last m2682 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 122.662 _cell_angle_gamma 90.000 _cell_length_a 13.2454 _cell_length_b 7.2231 _cell_length_c 7.6486 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.7194 _cod_data_source_file nc6056Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' is75 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.41 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 15790.20 17153.22 545.49 o 4 0 0 1221.53 1027.19 133.60 o 6 0 0 10572.58 10159.40 244.24 o 8 0 0 11615.46 11680.12 304.98 o 10 0 0 3220.15 3292.47 114.40 o 12 0 0 142.63 183.76 97.63 o 14 0 0 737.29 809.05 151.08 o 1 1 0 760.75 869.89 115.26 o 3 1 0 271.97 322.14 102.64 o 5 1 0 1741.28 1770.26 91.92 o 7 1 0 46.81 85.82 77.03 o 9 1 0 0.52 18.16 74.50 o 11 1 0 755.09 782.71 71.04 o 13 1 0 66.45 75.41 83.61 o 15 1 0 0.08 14.94 119.16 o 0 2 0 10180.98 10043.61 164.20 o 2 2 0 2758.11 2527.95 98.00 o 4 2 0 551.91 420.35 83.21 o 6 2 0 2799.01 2708.60 76.75 o 8 2 0 4235.44 4188.08 81.94 o 10 2 0 1784.74 1882.09 74.02 o 12 2 0 577.84 604.33 78.80 o 14 2 0 574.42 481.89 89.32 o 1 3 0 140.77 132.80 67.72 o 3 3 0 24.48 114.41 66.92 o 5 3 0 55.90 130.44 81.71 o 7 3 0 874.92 900.96 69.05 o 9 3 0 490.30 440.11 71.56 o 11 3 0 84.76 149.45 71.37 o 13 3 0 33.62 23.70 80.15 o 0 4 0 2997.48 2752.83 97.71 o 2 4 0 12632.72 12272.83 83.88 o 4 4 0 8340.96 8263.28 77.74 o 6 4 0 3446.20 3264.73 69.88 o 8 4 0 2251.74 2273.79 65.14 o 10 4 0 1051.08 1136.78 61.97 o 12 4 0 858.51 816.49 76.79 o 14 4 0 126.39 59.91 87.75 o 1 5 0 45.24 186.52 68.94 o 3 5 0 429.02 411.58 58.42 o 5 5 0 55.74 127.53 51.20 o 7 5 0 40.67 34.81 59.07 o 9 5 0 445.23 463.03 53.52 o 11 5 0 0.74 7.68 58.87 o 13 5 0 0.41 47.15 80.70 o 0 6 0 1506.03 1501.57 87.36 o 2 6 0 1372.66 1441.59 62.52 o 4 6 0 944.43 1081.33 57.81 o 6 6 0 753.34 820.67 54.90 o 8 6 0 916.20 1049.86 56.90 o 10 6 0 750.82 773.65 69.40 o 12 6 0 365.50 190.71 74.14 o 1 7 0 18.85 41.48 57.29 o 3 7 0 56.82 49.30 52.58 o 5 7 0 263.75 251.21 59.74 o 7 7 0 97.38 68.78 63.26 o 9 7 0 35.57 23.72 70.68 o 11 7 0 25.78 70.66 206.65 o 0 8 0 2278.11 2326.08 96.06 o 2 8 0 688.83 753.57 58.95 o 4 8 0 508.79 484.64 64.84 o 6 8 0 520.72 556.05 78.50 o 8 8 0 432.69 384.01 67.70 o 1 9 0 102.91 62.58 57.25 o 3 9 0 60.43 42.63 65.11 o 5 9 0 0.03 -14.36 64.49 o 0 10 0 83.19 75.53 82.23 o -15 1 1 316.65 209.73 94.31 o -13 1 1 2098.17 2195.39 96.55 o -11 1 1 1851.65 1946.55 79.38 o -9 1 1 2612.77 2732.04 84.70 o -7 1 1 4129.59 3876.17 82.42 o -5 1 1 5691.76 5160.17 90.55 o -3 1 1 22622.47 24345.90 157.89 o -1 1 1 12833.32 13566.82 136.55 o 1 1 1 5412.49 5024.38 119.30 o 3 1 1 1629.78 1425.87 91.57 o 5 1 1 10874.30 10200.74 168.83 o 7 1 1 8332.92 7966.76 148.88 o 9 1 1 335.23 452.64 75.88 o 11 1 1 519.64 534.80 87.73 o 13 1 1 1075.33 1079.35 120.68 o -14 2 1 83.37 130.88 83.89 o -12 2 1 0.51 17.24 70.65 o -10 2 1 297.15 338.09 70.03 o -8 2 1 486.56 487.51 62.79 o -6 2 1 1051.96 1013.64 63.92 o -4 2 1 2511.96 2453.35 81.95 o -2 2 1 16830.92 17747.46 122.90 o 0 2 1 83.55 69.96 85.65 o 2 2 1 2991.16 2828.77 72.83 o 4 2 1 100.45 120.14 73.96 o 6 2 1 411.79 409.12 74.70 o 8 2 1 196.09 182.28 73.57 o 10 2 1 249.61 228.01 76.03 o 12 2 1 5.42 34.57 91.64 o 14 2 1 15.25 4.36 113.78 o -15 3 1 218.63 161.88 92.99 o -13 3 1 237.81 229.18 75.17 o -11 3 1 3133.43 3183.41 72.50 o -9 3 1 3559.25 3563.59 65.22 o -7 3 1 1177.56 1127.01 64.17 o -5 3 1 5763.37 5600.56 90.29 o -3 3 1 11797.95 11494.05 90.30 o -1 3 1 13499.85 13449.71 79.83 o 1 3 1 3407.05 3236.82 68.70 o 3 3 1 8113.36 7913.96 83.91 o 5 3 1 6423.45 6370.18 80.27 o 7 3 1 2075.90 2051.53 70.75 o 9 3 1 2386.05 2411.58 79.08 o 11 3 1 948.23 889.86 84.21 o 13 3 1 623.64 361.43 97.07 o -14 4 1 30.19 -16.03 78.79 o -12 4 1 111.57 66.93 69.50 o -10 4 1 0.08 41.47 60.66 o -8 4 1 51.87 55.72 64.79 o -6 4 1 198.46 247.76 60.97 o -4 4 1 748.56 788.19 66.31 o -2 4 1 12.85 -10.66 67.18 o 0 4 1 151.89 252.14 59.68 o 2 4 1 158.72 208.75 71.54 o 4 4 1 174.44 216.85 70.22 o 6 4 1 14.29 119.87 71.41 o 8 4 1 52.27 28.45 63.82 o 10 4 1 2.81 20.11 74.25 o 12 4 1 4.79 23.55 85.11 o -13 5 1 184.47 134.97 70.33 o -11 5 1 1614.88 1679.97 65.51 o -9 5 1 1499.83 1584.36 61.08 o -7 5 1 687.11 736.65 60.56 o -5 5 1 2328.58 2399.30 68.91 o -3 5 1 3368.32 3286.27 70.75 o -1 5 1 3162.56 3170.17 65.47 o 1 5 1 1089.30 1193.64 60.55 o 3 5 1 2832.93 2788.85 67.18 o 5 5 1 1789.03 1755.91 67.13 o 7 5 1 453.63 519.63 68.92 o 9 5 1 962.21 1055.52 62.87 o 11 5 1 405.90 242.42 74.14 o -12 6 1 16.47 19.81 65.88 o -10 6 1 22.18 55.13 62.73 o -8 6 1 121.05 116.22 61.61 o -6 6 1 122.63 126.78 59.60 o -4 6 1 39.57 71.33 59.22 o -2 6 1 323.24 371.70 64.74 o 0 6 1 538.45 529.49 53.23 o 2 6 1 145.01 162.75 55.99 o 4 6 1 65.33 64.64 50.89 o 6 6 1 8.30 82.60 55.65 o 8 6 1 1.20 -6.29 56.07 o 10 6 1 27.59 -5.54 70.06 o -11 7 1 222.51 170.93 70.82 o -9 7 1 303.76 374.88 52.39 o -7 7 1 961.48 1009.64 61.15 o -5 7 1 1297.39 1383.50 57.57 o -3 7 1 2171.58 2181.04 61.24 o -1 7 1 1131.33 1236.82 63.23 o 1 7 1 1464.15 1455.48 51.87 o 3 7 1 1174.17 1217.67 56.97 o 5 7 1 1492.13 1533.64 53.69 o 7 7 1 1237.71 1233.54 67.17 o 9 7 1 224.41 119.43 65.61 o -10 8 1 1.01 59.83 67.14 o -8 8 1 2.41 -4.34 54.50 o -6 8 1 70.40 -49.55 60.18 o -4 8 1 87.12 134.49 50.66 o -2 8 1 1.55 37.35 57.02 o 0 8 1 27.38 17.62 52.00 o 2 8 1 25.27 84.32 58.67 o 4 8 1 94.68 46.69 57.97 o 6 8 1 2.70 4.42 63.41 o 8 8 1 61.65 0.08 82.85 o -7 9 1 382.16 187.51 60.60 o -5 9 1 258.53 184.17 67.59 o -3 9 1 269.00 231.26 69.53 o -1 9 1 195.64 216.81 58.29 o 1 9 1 433.52 346.78 58.49 o 3 9 1 165.20 12.83 68.38 o 5 9 1 130.15 93.50 65.55 o -16 0 2 493.99 493.29 141.31 o -14 0 2 1002.83 1098.47 143.30 o -12 0 2 842.17 791.45 125.57 o -10 0 2 161.16 152.80 130.93 o -8 0 2 4115.21 4291.49 182.01 o -6 0 2 22433.36 23589.05 249.27 o -4 0 2 91.79 115.82 113.05 o -2 0 2 3541.29 3366.81 160.24 o 0 0 2 22085.12 21373.11 452.10 o 2 0 2 21943.19 21377.82 275.85 o 4 0 2 9262.80 8032.82 143.37 o 6 0 2 2650.23 2506.67 144.27 o 8 0 2 4320.36 4168.90 116.46 o 10 0 2 1802.62 1982.04 131.09 o 12 0 2 1691.62 1632.93 204.61 o -15 1 2 135.90 176.63 108.18 o -13 1 2 75.75 106.58 78.69 o -11 1 2 120.10 213.14 81.12 o -9 1 2 0.64 17.64 85.24 o -7 1 2 812.39 816.67 76.54 o -5 1 2 928.77 926.68 84.04 o -3 1 2 2808.06 2991.00 95.24 o -1 1 2 739.65 808.47 84.65 o 1 1 2 5509.71 5348.23 96.93 o 3 1 2 511.99 449.27 84.97 o 5 1 2 344.12 326.72 89.31 o 7 1 2 368.30 393.63 69.89 o 9 1 2 79.17 122.50 86.79 o 11 1 2 12.30 31.67 92.09 o 13 1 2 119.30 53.71 98.19 o -16 2 2 525.58 538.30 105.89 o -14 2 2 1843.31 1919.32 84.03 o -12 2 2 2703.73 2921.47 78.40 o -10 2 2 2273.93 2475.79 89.83 o -8 2 2 4619.41 4703.45 84.77 o -6 2 2 13798.00 14192.64 142.14 o -4 2 2 13716.04 13719.37 98.26 o -2 2 2 3738.94 3337.01 88.16 o 0 2 2 3385.04 3012.32 74.61 o 2 2 2 6695.30 6594.76 75.35 o 4 2 2 4323.41 4023.91 84.55 o 6 2 2 904.00 819.53 74.45 o 8 2 2 508.73 544.82 73.96 o 10 2 2 762.81 738.26 79.01 o 12 2 2 511.64 302.56 97.40 o -15 3 2 34.17 48.88 82.22 o -13 3 2 36.61 3.38 72.99 o -11 3 2 13.07 82.02 65.78 o -9 3 2 262.97 220.97 69.70 o -7 3 2 1.30 40.02 66.73 o -5 3 2 719.56 752.61 60.20 o -3 3 2 1877.33 1870.07 68.64 o -1 3 2 2258.14 2274.79 63.85 o 1 3 2 247.89 288.25 58.90 o 3 3 2 287.82 335.38 68.35 o 5 3 2 1829.92 1693.64 69.51 o 7 3 2 46.37 129.11 68.53 o 9 3 2 134.67 119.67 71.36 o 11 3 2 0.80 -13.91 86.95 o -14 4 2 571.71 601.09 79.48 o -12 4 2 925.51 916.52 69.77 o -10 4 2 904.14 970.26 59.87 o -8 4 2 434.64 522.05 61.25 o -6 4 2 1306.14 1281.04 59.61 o -4 4 2 13478.03 13663.52 80.68 o -2 4 2 2930.43 2677.85 70.66 o 0 4 2 1258.65 1189.31 63.13 o 2 4 2 5837.51 5704.83 82.52 o 4 4 2 6968.32 7040.08 70.53 o 6 4 2 3311.39 3422.95 76.00 o 8 4 2 613.39 755.69 71.48 o 10 4 2 1573.64 1488.45 115.06 o -13 5 2 50.05 14.17 61.35 o -11 5 2 189.27 121.31 59.08 o -9 5 2 111.95 173.75 63.16 o -7 5 2 410.83 457.41 60.23 o -5 5 2 275.20 385.31 84.57 o -3 5 2 100.84 122.37 60.16 o -1 5 2 295.94 298.17 58.66 o 1 5 2 447.46 490.59 67.30 o 3 5 2 169.16 153.92 60.16 o 5 5 2 42.14 11.00 63.11 o 7 5 2 104.33 78.90 65.31 o 9 5 2 12.53 30.52 71.20 o 11 5 2 0.37 21.26 92.09 o -12 6 2 614.62 573.82 65.17 o -10 6 2 1140.88 1176.01 60.93 o -8 6 2 1564.82 1580.43 59.76 o -6 6 2 2042.96 2120.87 66.56 o -4 6 2 2167.90 2282.12 71.41 o -2 6 2 1730.35 1751.54 55.43 o 0 6 2 1434.93 1463.50 57.82 o 2 6 2 1555.61 1679.04 60.73 o 4 6 2 1014.96 1071.23 63.92 o 6 6 2 392.66 450.85 55.09 o 8 6 2 250.44 246.73 67.11 o 10 6 2 299.38 207.19 86.35 o -11 7 2 72.82 52.62 60.43 o -9 7 2 17.11 33.45 52.86 o -7 7 2 12.73 28.81 52.81 o -5 7 2 37.11 145.49 57.72 o -3 7 2 426.66 436.69 57.91 o -1 7 2 1.46 -11.15 50.16 o 1 7 2 5.61 20.43 51.99 o 3 7 2 29.22 -23.06 55.28 o 5 7 2 2.03 43.80 60.63 o 7 7 2 43.39 82.46 61.16 o -10 8 2 172.96 15.62 66.01 o -8 8 2 520.52 357.85 58.40 o -6 8 2 694.37 702.44 62.09 o -4 8 2 36.84 53.83 58.52 o -2 8 2 746.13 799.29 65.83 o 0 8 2 1193.35 1228.32 65.98 o 2 8 2 789.63 889.54 55.69 o 4 8 2 414.55 287.63 66.54 o 6 8 2 268.47 127.98 68.69 o -7 9 2 18.53 14.72 69.51 o -5 9 2 31.35 4.69 55.62 o -3 9 2 1.34 32.97 62.00 o -1 9 2 35.63 2.75 62.32 o 1 9 2 86.20 29.73 62.57 o 3 9 2 5.93 32.40 64.22 o -17 1 3 213.66 166.49 115.09 o -15 1 3 1491.91 1547.92 90.76 o -13 1 3 1477.22 1678.74 114.09 o -11 1 3 928.19 1100.90 81.48 o -9 1 3 5847.86 5895.76 88.88 o -7 1 3 9378.07 9161.88 117.29 o -5 1 3 6515.24 6144.54 84.30 o -3 1 3 1240.02 994.01 65.40 o -1 1 3 17850.74 17748.62 208.34 o 1 1 3 12802.69 12327.10 98.76 o 3 1 3 807.64 732.06 80.97 o 5 1 3 2477.67 2337.27 90.61 o 7 1 3 2967.08 3085.86 84.35 o 9 1 3 1682.49 1729.93 91.46 o 11 1 3 183.31 112.73 87.70 o -16 2 3 0.00 -23.26 94.64 o -14 2 3 0.24 47.06 100.33 o -12 2 3 73.19 148.54 75.83 o -10 2 3 47.49 77.44 66.91 o -8 2 3 1322.31 1330.55 65.79 o -6 2 3 1475.81 1465.74 74.86 o -4 2 3 9.09 47.02 61.81 o -2 2 3 1029.51 1021.60 65.05 o 0 2 3 267.31 262.15 72.29 o 2 2 3 1.49 54.73 66.93 o 4 2 3 64.11 102.32 73.44 o 6 2 3 212.04 180.50 70.95 o 8 2 3 36.86 23.28 74.83 o 10 2 3 59.13 94.70 94.06 o -15 3 3 435.00 514.45 81.70 o -13 3 3 231.63 264.88 71.58 o -11 3 3 1322.85 1364.64 67.64 o -9 3 3 3333.70 3388.80 63.36 o -7 3 3 5707.83 5802.59 67.58 o -5 3 3 1736.78 1680.83 65.15 o -3 3 3 3403.32 3143.43 76.64 o -1 3 3 4678.70 4472.81 67.40 o 1 3 3 6805.35 6725.18 85.78 o 3 3 3 5093.49 5246.68 71.17 o 5 3 3 596.97 601.72 69.81 o 7 3 3 1256.84 1316.64 69.09 o 9 3 3 1364.07 1339.04 88.39 o 11 3 3 803.62 682.04 85.19 o -16 4 3 4.65 24.96 78.88 o -14 4 3 53.36 80.62 74.66 o -12 4 3 7.51 15.31 56.28 o -10 4 3 147.57 135.03 56.08 o -8 4 3 11.64 -17.44 61.93 o -6 4 3 122.19 168.60 58.75 o -4 4 3 20.28 75.61 76.14 o -2 4 3 499.06 484.86 63.20 o 0 4 3 183.02 190.17 59.50 o 2 4 3 21.91 117.15 60.80 o 4 4 3 1.26 -4.57 65.29 o 6 4 3 96.90 74.97 62.49 o 8 4 3 50.76 79.55 69.81 o 10 4 3 1.04 -23.73 89.28 o -15 5 3 318.96 138.14 75.24 o -13 5 3 394.37 359.09 69.39 o -11 5 3 1380.02 1409.18 67.39 o -9 5 3 2149.43 2212.40 64.35 o -7 5 3 2946.24 2940.55 69.81 o -5 5 3 1822.92 1796.05 69.47 o -3 5 3 3475.87 3514.80 65.28 o -1 5 3 2146.01 2253.91 62.44 o 1 5 3 2473.91 2542.06 65.73 o 3 5 3 2848.59 2886.69 67.72 o 5 5 3 507.66 581.26 61.68 o 7 5 3 531.29 546.03 70.71 o 9 5 3 510.17 460.20 74.31 o -14 6 3 61.56 25.33 74.99 o -12 6 3 22.89 25.78 65.50 o -10 6 3 138.16 101.47 59.44 o -8 6 3 123.09 179.41 57.10 o -6 6 3 1571.88 1553.04 64.00 o -4 6 3 107.99 159.31 52.92 o -2 6 3 304.26 411.39 48.67 o 0 6 3 5.62 83.76 55.39 o 2 6 3 492.79 528.80 55.48 o 4 6 3 332.11 297.98 58.92 o 6 6 3 139.00 74.59 61.74 o 8 6 3 9.24 -14.11 76.92 o -11 7 3 264.45 304.84 55.63 o -9 7 3 417.16 426.48 54.51 o -7 7 3 258.83 312.44 58.32 o -5 7 3 935.62 942.07 67.54 o -3 7 3 990.12 1014.15 59.87 o -1 7 3 1167.39 1179.04 54.80 o 1 7 3 618.23 731.38 48.98 o 3 7 3 302.22 284.05 53.19 o 5 7 3 977.82 935.21 74.03 o 7 7 3 497.11 290.22 62.49 o -10 8 3 24.77 -2.88 65.49 o -8 8 3 7.08 65.76 54.88 o -6 8 3 9.13 14.89 62.89 o -4 8 3 5.97 46.52 53.50 o -2 8 3 109.32 89.10 49.26 o 0 8 3 19.23 9.44 54.32 o 2 8 3 12.87 4.62 61.54 o 4 8 3 9.73 18.69 58.15 o -7 9 3 237.24 68.02 61.67 o -5 9 3 540.69 344.57 74.12 o -3 9 3 381.21 445.95 62.79 o -1 9 3 443.59 310.14 68.37 o 1 9 3 271.08 215.26 57.50 o -18 0 4 507.56 371.10 120.30 o -16 0 4 498.37 475.55 126.99 o -14 0 4 1032.21 1045.25 123.93 o -12 0 4 1380.97 1495.67 104.58 o -10 0 4 840.33 695.07 94.53 o -8 0 4 6394.51 6254.00 147.93 o -6 0 4 1545.22 1425.84 90.08 o -4 0 4 740.41 705.38 96.72 o -2 0 4 3690.05 3387.10 99.89 o 0 0 4 3976.01 3830.25 102.27 o 2 0 4 2165.82 2170.78 102.32 o 4 0 4 722.11 719.39 116.05 o 6 0 4 3284.25 3255.22 120.60 o 8 0 4 863.92 950.20 129.43 o 10 0 4 259.80 78.54 143.42 o -17 1 4 63.25 34.44 94.29 o -15 1 4 200.47 151.47 71.22 o -13 1 4 0.43 12.47 68.20 o -11 1 4 39.85 17.60 78.58 o -9 1 4 100.46 128.70 65.95 o -7 1 4 543.88 537.74 58.98 o -5 1 4 290.06 266.51 56.07 o -3 1 4 30.30 39.57 58.79 o -1 1 4 0.29 13.44 62.07 o 1 1 4 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