#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/74/2237480.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_2237480_Fobs loop_ _publ_author_name 'Maercz, Matthias' 'Wragg, David Stephen' 'Dietzel, Pascal Daniel Croumbie' 'Fjellv\%ag, Helmer' _publ_section_title ; Poly[bis(1,3-dimethylimidazolidin-2-one)(\m~2~-2,5-dioxidoterephthalato)zirconium(IV)] ; _journal_coeditor_code HB7025 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m152 _journal_volume 69 _journal_year 2013 _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 100.558 _cell_angle_gamma 90.000 _cell_length_a 17.5500 _cell_length_b 8.0828 _cell_length_c 15.4250 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.7720 _[local]_cod_data_source_file hb7025Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mm_dhtp347_0m_cc_conv-c2c in space group P 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 266.45 _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 4 0 0 12068.49 11324.72 86.44 o 6 0 0 2895.06 3040.77 43.41 o 8 0 0 2247.34 1970.98 39.65 o 10 0 0 4011.11 3963.96 97.45 o 12 0 0 9341.18 8931.53 165.02 o 14 0 0 3109.46 3163.06 108.11 o 16 0 0 649.20 600.32 61.88 o 18 0 0 641.66 560.49 71.13 o 20 0 0 864.58 945.29 88.91 o 22 0 0 300.00 324.34 79.66 o 1 1 0 2222.65 2365.08 26.66 o 3 1 0 13824.30 15118.54 75.63 o 5 1 0 1736.17 1875.50 22.53 o 7 1 0 180.63 248.60 13.40 o 9 1 0 770.47 840.61 23.31 o 11 1 0 3.86 -10.17 10.17 o 13 1 0 92.84 104.92 18.59 o 15 1 0 935.81 961.63 49.67 o 17 1 0 337.49 351.82 39.42 o 19 1 0 58.59 38.37 36.55 o 21 1 0 1.62 14.23 59.75 o 0 2 0 1338.21 1787.43 27.37 o 2 2 0 14377.46 15137.34 94.61 o 4 2 0 48802.79 51047.57 294.95 o 6 2 0 10246.56 9846.70 63.74 o 8 2 0 23055.36 25310.87 133.57 o 10 2 0 2969.13 2924.51 49.16 o 12 2 0 1761.64 1952.32 45.14 o 14 2 0 1046.47 963.36 38.20 o 16 2 0 974.59 1042.55 64.73 o 18 2 0 588.84 543.42 71.84 o 20 2 0 180.61 110.96 65.44 o 1 3 0 238.74 218.39 10.78 o 3 3 0 237.93 241.31 15.53 o 5 3 0 11.96 10.42 6.78 o 7 3 0 2365.80 2291.98 30.42 o 9 3 0 29.64 18.27 13.71 o 11 3 0 313.41 373.32 24.48 o 13 3 0 11.04 2.22 23.19 o 15 3 0 37.02 27.72 26.88 o 17 3 0 370.94 391.91 64.73 o 19 3 0 532.88 534.88 82.51 o 21 3 0 42.38 39.12 64.02 o 0 4 0 10104.16 8995.42 86.77 o 2 4 0 6020.75 6573.24 80.15 o 4 4 0 7820.17 7953.30 77.16 o 6 4 0 3847.07 3929.49 54.30 o 8 4 0 1911.00 1789.76 42.29 o 10 4 0 2754.99 2867.65 72.68 o 12 4 0 118.11 199.98 46.94 o 14 4 0 274.88 326.37 39.93 o 16 4 0 416.95 369.29 45.41 o 18 4 0 434.79 521.37 79.66 o 20 4 0 289.04 146.52 71.13 o 1 5 0 2877.37 2706.79 44.28 o 3 5 0 1511.33 1485.89 84.64 o 5 5 0 748.55 810.96 31.29 o 7 5 0 117.48 100.14 22.09 o 9 5 0 882.85 922.40 60.46 o 11 5 0 814.81 816.94 48.94 o 13 5 0 2077.08 1943.43 70.66 o 15 5 0 986.79 922.86 58.53 o 17 5 0 117.39 91.69 40.20 o 19 5 0 7.93 1.42 64.02 o 0 6 0 2663.13 2774.70 98.87 o 2 6 0 3212.15 3348.07 76.32 o 4 6 0 1845.01 1856.69 51.02 o 6 6 0 2402.78 2438.55 98.68 o 8 6 0 608.95 743.56 65.44 o 10 6 0 1030.72 989.17 55.06 o 12 6 0 866.36 810.79 54.81 o 14 6 0 881.67 795.76 81.80 o 16 6 0 107.39 100.60 43.75 o 18 6 0 54.72 14.84 42.02 o 1 7 0 1099.17 1122.74 52.56 o 3 7 0 853.59 926.78 49.95 o 5 7 0 878.83 924.48 51.03 o 7 7 0 264.79 287.36 54.06 o 9 7 0 1157.21 1180.41 61.84 o 11 7 0 279.84 281.70 44.01 o 13 7 0 125.83 170.41 41.44 o 15 7 0 113.72 140.34 47.94 o 0 8 0 1503.91 1485.15 91.04 o 2 8 0 1620.43 1686.01 69.40 o 4 8 0 772.70 525.10 293.76 o 6 8 0 454.51 492.21 68.99 o 8 8 0 249.41 280.24 61.88 o 10 8 0 142.52 161.46 61.17 o 12 8 0 74.17 75.40 55.48 o 14 8 0 40.94 56.23 45.79 o 1 9 0 6.55 -1.08 34.16 o 3 9 0 95.14 84.64 55.48 o 5 9 0 410.38 524.21 75.40 o 7 9 0 345.62 386.22 71.13 o 9 9 0 247.75 212.67 66.15 o 11 9 0 146.54 177.82 68.99 o 0 10 0 51.84 15.65 64.02 o 2 10 0 4.50 35.56 61.17 o 4 10 0 33.74 -6.40 54.06 o 6 10 0 155.29 76.11 61.88 o -21 1 1 297.88 364.17 74.68 o -19 1 1 145.87 184.19 51.92 o -17 1 1 737.81 678.56 78.95 o -15 1 1 1321.64 1418.31 65.44 o -13 1 1 1842.81 1800.91 56.30 o -11 1 1 5999.14 5794.80 65.49 o -9 1 1 3111.28 3009.29 42.10 o -5 1 1 2997.77 2656.40 28.30 o -3 1 1 60139.96 66216.74 348.14 o -1 1 1 20789.26 21917.41 165.73 o 1 1 1 34167.66 36480.56 487.25 o 3 1 1 53367.20 58329.37 311.11 o 5 1 1 21549.34 22424.11 132.43 o 7 1 1 13866.36 14574.08 104.19 o 9 1 1 15590.26 16388.99 281.31 o 11 1 1 7464.58 7642.37 85.43 o 13 1 1 3204.87 3152.26 78.60 o 15 1 1 1396.08 1354.22 58.68 o 17 1 1 1278.55 1209.01 60.10 o 19 1 1 406.03 408.22 49.76 o 21 1 1 655.08 608.14 86.06 o -22 2 1 94.39 16.36 66.86 o -20 2 1 174.52 251.79 68.99 o -18 2 1 615.40 603.16 76.82 o -16 2 1 80.29 49.13 27.00 o -14 2 1 338.25 384.31 28.43 o -12 2 1 22.30 23.74 16.54 o -10 2 1 408.54 478.32 19.03 o -8 2 1 958.15 1267.05 32.97 o -6 2 1 4063.60 3464.44 39.34 o -4 2 1 2060.90 2039.22 24.51 o -2 2 1 13249.64 13954.22 98.53 o 0 2 1 21541.67 22546.58 211.13 o 2 2 1 313.02 371.86 14.59 o 4 2 1 5.75 -6.36 6.36 o 6 2 1 389.27 353.46 12.17 o 8 2 1 662.81 726.75 16.26 o 10 2 1 268.26 222.92 19.55 o 12 2 1 146.41 143.01 20.07 o 14 2 1 23.51 8.79 18.54 o 16 2 1 95.67 130.88 49.79 o 18 2 1 21.05 9.96 46.94 o 20 2 1 37.08 49.79 57.61 o -21 3 1 751.59 623.79 91.04 o -19 3 1 1588.58 1455.99 107.40 o -17 3 1 896.06 1157.25 93.18 o -15 3 1 1278.57 1324.53 59.06 o -13 3 1 361.62 427.53 36.44 o -11 3 1 244.85 253.90 29.50 o -9 3 1 1232.98 1115.33 25.81 o -7 3 1 25884.78 27883.18 146.47 o -5 3 1 17335.60 18469.85 102.19 o -3 3 1 1062.44 968.84 44.45 o -1 3 1 12586.85 12379.51 71.91 o 1 3 1 5350.07 5799.51 68.64 o 3 3 1 5182.89 5539.71 56.03 o 5 3 1 24886.77 26533.45 133.26 o 7 3 1 14847.93 15326.20 90.91 o 9 3 1 1525.33 1644.97 37.76 o 11 3 1 1784.80 1588.56 54.29 o 13 3 1 1232.03 1283.85 58.32 o 15 3 1 1071.87 1204.32 56.09 o 17 3 1 379.27 379.11 64.73 o 19 3 1 330.45 368.44 74.68 o 21 3 1 51.86 4.27 67.57 o -20 4 1 41.32 77.53 65.44 o -18 4 1 13.65 56.90 54.77 o -16 4 1 330.00 374.99 42.48 o -14 4 1 443.20 460.31 41.66 o -12 4 1 80.38 128.30 28.96 o -10 4 1 2543.43 2612.08 104.91 o -8 4 1 47.82 4.70 13.69 o -6 4 1 2824.41 2924.22 87.04 o -4 4 1 506.33 445.91 21.21 o -2 4 1 1955.09 1892.08 25.93 o 0 4 1 383.59 390.78 22.18 o 2 4 1 1169.87 1243.56 30.45 o 4 4 1 27.92 47.29 13.68 o 6 4 1 1940.96 1960.49 44.38 o 8 4 1 1053.31 1037.52 45.76 o 10 4 1 304.41 358.51 47.66 o 12 4 1 3.26 26.40 24.63 o 14 4 1 945.36 882.13 52.97 o 16 4 1 265.59 222.17 56.55 o 18 4 1 104.38 145.81 62.59 o 20 4 1 263.65 316.52 81.80 o -19 5 1 302.51 328.61 76.82 o -17 5 1 310.63 399.69 114.16 o -15 5 1 309.22 325.39 43.24 o -13 5 1 635.61 776.31 51.74 o -11 5 1 1896.04 1817.03 80.02 o -9 5 1 913.15 1072.85 65.79 o -7 5 1 538.83 517.48 27.07 o -5 5 1 1558.60 1572.11 39.33 o -3 5 1 7526.72 7571.58 79.75 o -1 5 1 5482.25 6079.02 53.28 o 1 5 1 8343.30 8839.78 85.05 o 3 5 1 6347.53 6250.26 72.65 o 5 5 1 105.00 104.60 18.26 o 7 5 1 2849.86 2809.32 69.82 o 9 5 1 1215.16 1132.12 51.97 o 11 5 1 2228.91 2151.56 90.33 o 13 5 1 821.61 910.86 72.55 o 15 5 1 550.44 505.80 99.22 o 17 5 1 155.28 184.22 65.44 o 19 5 1 119.73 194.18 75.40 o -18 6 1 58.86 120.24 48.41 o -16 6 1 69.03 62.87 40.49 o -14 6 1 491.87 513.55 49.79 o -12 6 1 2010.46 1976.30 74.59 o -10 6 1 464.16 484.33 65.79 o -8 6 1 164.98 155.05 34.14 o -6 6 1 293.75 323.96 26.52 o -4 6 1 177.75 172.91 27.81 o -2 6 1 1360.18 1187.98 48.53 o 0 6 1 1365.35 1351.50 60.81 o 2 6 1 2839.66 2817.43 69.14 o 4 6 1 698.29 842.16 34.70 o 6 6 1 806.44 785.57 43.84 o 8 6 1 353.33 423.16 39.36 o 10 6 1 1192.79 1208.25 57.51 o 12 6 1 1299.95 1317.44 64.79 o 14 6 1 147.10 207.15 54.41 o 16 6 1 168.75 216.24 47.51 o 18 6 1 186.42 226.90 79.66 o -15 7 1 239.03 259.26 50.26 o -13 7 1 220.69 219.08 46.27 o -11 7 1 194.59 139.84 53.70 o -9 7 1 313.88 335.34 40.23 o -7 7 1 571.53 614.55 67.57 o -5 7 1 284.85 254.12 40.54 o -3 7 1 225.59 251.21 33.95 o -1 7 1 1411.40 1408.11 58.08 o 1 7 1 1502.00 1450.09 57.51 o 5 7 1 2601.00 2422.62 108.83 o 7 7 1 1702.42 1562.33 63.58 o 9 7 1 903.75 845.25 54.02 o 11 7 1 456.25 413.74 46.98 o 13 7 1 166.20 204.76 46.00 o 15 7 1 217.10 237.51 48.44 o -14 8 1 64.97 39.12 59.75 o -12 8 1 56.78 -15.65 52.63 o -10 8 1 237.15 320.08 69.71 o -8 8 1 1165.02 1244.74 96.73 o -6 8 1 1142.00 1087.55 87.49 o -4 8 1 564.81 589.25 48.25 o -2 8 1 429.54 516.78 57.97 o 0 8 1 367.40 330.27 76.11 o 2 8 1 66.69 88.81 32.41 o 4 8 1 94.87 3.56 42.68 o 6 8 1 504.57 510.70 72.55 o 8 8 1 497.15 531.33 71.84 o 10 8 1 71.84 115.23 59.75 o 12 8 1 97.48 114.52 59.04 o 14 8 1 220.38 233.23 52.30 o -11 9 1 42.40 4.27 60.46 o -9 9 1 68.40 18.49 58.32 o -7 9 1 17.07 34.85 54.77 o -5 9 1 153.77 86.06 59.04 o -3 9 1 532.73 427.35 49.45 o -1 9 1 257.09 207.23 42.21 o 1 9 1 216.05 186.00 41.24 o 3 9 1 290.35 278.11 62.59 o 5 9 1 193.63 216.94 65.44 o 7 9 1 90.95 74.68 59.04 o 9 9 1 244.13 227.61 70.42 o 11 9 1 154.43 129.45 69.71 o -6 10 1 147.61 199.87 75.40 o -4 10 1 246.95 203.43 68.99 o -2 10 1 155.66 161.32 48.03 o 0 10 1 44.30 13.36 42.82 o 2 10 1 149.91 82.51 64.02 o 4 10 1 164.41 179.24 69.71 o 6 10 1 12.51 0.00 54.06 o -22 0 2 588.28 551.95 86.78 o -20 0 2 503.99 657.22 77.53 o -18 0 2 57.53 128.74 48.37 o -16 0 2 307.09 417.52 56.90 o -14 0 2 3646.29 3434.77 112.38 o -12 0 2 9959.80 9695.03 164.66 o -10 0 2 70.66 69.87 16.80 o -8 0 2 4572.74 4558.18 63.88 o -6 0 2 725.39 581.05 53.35 o -4 0 2 224.80 306.55 15.49 o -2 0 2 21273.13 24909.76 162.70 o 0 0 2 70995.82 70770.89 449.64 o 2 0 2 4933.39 4844.40 44.86 o 4 0 2 13878.20 12562.64 95.69 o 6 0 2 3090.28 3095.57 43.27 o 8 0 2 23098.58 23475.04 174.86 o 10 0 2 19254.04 19545.42 232.94 o 12 0 2 8777.40 9057.43 171.42 o 14 0 2 6049.73 5802.62 145.10 o 16 0 2 618.18 835.04 73.26 o 18 0 2 540.69 492.92 65.44 o 20 0 2 296.93 264.60 70.42 o -21 1 2 24.04 64.07 42.39 o -19 1 2 80.47 58.35 34.89 o -17 1 2 1127.85 1252.20 211.25 o -15 1 2 712.03 750.93 45.97 o -13 1 2 0.03 -12.75 18.97 o -11 1 2 213.16 259.90 16.56 o -9 1 2 744.43 989.60 27.37 o -7 1 2 1423.28 1421.88 40.23 o -5 1 2 1453.36 1441.59 29.63 o -3 1 2 13732.85 13302.41 83.50 o -1 1 2 20154.19 19815.79 207.61 o 1 1 2 17946.72 18545.83 88.75 o 3 1 2 16600.83 17064.49 101.77 o 5 1 2 898.93 896.67 23.77 o 7 1 2 76.12 95.00 12.64 o 9 1 2 711.65 796.53 26.30 o 11 1 2 1020.48 1121.30 33.45 o 13 1 2 780.03 816.17 43.90 o 15 1 2 36.73 -13.69 25.37 o 17 1 2 286.64 214.78 49.43 o 19 1 2 87.35 65.88 38.21 o 21 1 2 11.71 24.18 61.88 o -22 2 2 419.49 529.19 84.64 o -20 2 2 976.75 936.04 95.31 o -18 2 2 3067.93 3020.09 134.43 o -16 2 2 2384.43 2210.19 91.76 o -14 2 2 455.73 434.27 28.40 o -12 2 2 555.08 608.16 36.03 o -10 2 2 1957.43 2016.65 38.57 o -8 2 2 6237.11 6455.49 63.55 o -6 2 2 1787.26 1796.20 30.03 o -4 2 2 29516.23 29177.36 141.75 o -2 2 2 9910.53 10455.88 70.06 o 0 2 2 18333.46 18564.78 107.24 o 2 2 2 49418.84 52261.96 296.19 o 4 2 2 34272.32 35296.52 165.19 o 6 2 2 23600.77 25181.54 154.87 o 8 2 2 7279.94 6931.79 71.06 o 10 2 2 3081.42 2835.45 80.71 o 12 2 2 2991.14 3098.42 55.47 o 14 2 2 1058.77 1128.94 52.19 o 16 2 2 1020.22 1175.74 83.93 o 18 2 2 1040.38 1008.59 88.20 o 20 2 2 453.70 485.80 80.37 o -21 3 2 23.90 128.74 66.15 o -19 3 2 322.49 369.87 75.40 o -17 3 2 37.81 81.14 54.06 o -15 3 2 25.77 8.08 25.41 o -13 3 2 1218.07 1281.84 53.02 o -11 3 2 616.65 528.04 27.03 o -9 3 2 3295.75 3598.62 43.83 o -7 3 2 3329.67 3598.54 44.72 o -5 3 2 7789.98 8450.48 61.29 o -3 3 2 1006.34 867.24 18.41 o -1 3 2 7.36 -7.00 7.00 o 1 3 2 550.93 508.02 13.73 o 3 3 2 506.24 532.27 20.38 o 5 3 2 628.12 598.67 16.41 o 7 3 2 1243.82 1276.53 26.18 o 9 3 2 20.74 36.68 14.49 o 11 3 2 304.00 353.29 32.18 o 13 3 2 16.78 -9.40 48.01 o 15 3 2 664.16 636.59 68.28 o 17 3 2 424.31 392.63 66.15 o 19 3 2 65.85 82.51 61.88 o -20 4 2 377.50 448.11 83.93 o -18 4 2 813.53 750.66 59.41 o -16 4 2 835.14 831.71 101.36 o -14 4 2 2158.98 2105.45 82.86 o -12 4 2 1432.31 1476.58 59.83 o -10 4 2 2434.66 2154.38 68.99 o -8 4 2 2553.13 2773.35 49.57 o -6 4 2 2790.01 2996.65 43.85 o -4 4 2 5298.06 5628.74 54.09 o -2 4 2 18049.95 18907.75 107.46 o 0 4 2 5750.91 5801.19 61.21 o 2 4 2 3716.19 3714.24 64.03 o 4 4 2 9805.77 10417.41 91.48 o 6 4 2 3294.35 3224.79 61.49 o 8 4 2 4824.72 4880.39 142.97 o 10 4 2 2672.42 2815.88 73.65 o 12 4 2 1385.05 1344.98 57.07 o 14 4 2 2198.15 2175.22 110.96 o 16 4 2 1626.65 1364.94 96.02 o 18 4 2 307.76 259.62 66.86 o 20 4 2 66.87 67.57 73.97 o -19 5 2 2.09 -11.38 57.61 o -17 5 2 133.45 193.74 46.47 o -15 5 2 477.59 457.92 47.27 o -13 5 2 323.38 314.04 54.06 o -11 5 2 49.86 86.41 28.11 o -9 5 2 908.30 985.06 48.72 o -7 5 2 127.44 123.60 19.65 o -5 5 2 34.72 21.98 13.10 o -3 5 2 957.00 970.39 31.60 o -1 5 2 2248.19 2187.73 59.65 o 1 5 2 1096.64 1047.45 31.72 o 3 5 2 1081.98 977.34 32.53 o 5 5 2 321.42 360.92 23.77 o 7 5 2 95.47 92.55 24.36 o 9 5 2 636.89 644.13 71.84 o 11 5 2 1077.48 1056.12 53.82 o 13 5 2 397.83 560.03 97.45 o 15 5 2 7.37 -0.27 32.08 o 17 5 2 12.79 -11.38 56.90 o 19 5 2 84.17 130.16 73.26 o -18 6 2 271.00 226.60 54.31 o -16 6 2 253.30 329.11 126.61 o -14 6 2 537.13 513.81 50.00 o -12 6 2 112.35 73.25 34.23 o -10 6 2 561.76 588.87 46.00 o -8 6 2 201.07 224.84 32.65 o -6 6 2 470.16 483.23 29.74 o -4 6 2 430.06 400.90 31.79 o -2 6 2 1557.15 1644.18 55.56 o 0 6 2 2415.14 2371.59 65.60 o 2 6 2 2249.84 2434.34 61.17 o 4 6 2 2452.69 2538.92 59.10 o 6 6 2 2159.11 2340.86 108.47 o 8 6 2 1299.87 1322.57 110.25 o 10 6 2 1917.61 2010.76 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