#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:46:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181288 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/66/2236664.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_2236664_Fobs loop_ _publ_author_name 'Koteswara Rao, Vandavasi' 'Zeller, Matthias' 'Lovelace-Cameron, Sherri R.' _publ_section_title ; Poly[tetrakis(dimethylformamide)tris(\m~4~-terephthalato)trimagnesium] ; _journal_coeditor_code TK5144 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1291 _journal_page_last m1292 _journal_volume 68 _journal_year 2012 _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 100.825 _cell_angle_gamma 90.000 _cell_length_a 18.1585 _cell_length_b 9.5046 _cell_length_c 24.0661 _exptl_crystal_F_000 1792.00 _reflns_d_resolution_high 0.7500 _cod_data_source_file tk5144Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 11vkr021_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 360.04 _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 3.65 -6.94 6.94 o 2 0 0 129629.88 133275.36 1522.94 o 3 0 0 3.80 8.01 13.71 o 4 0 0 103060.34 112462.93 1279.84 o 5 0 0 0.37 -17.09 17.09 o 6 0 0 48.25 145.87 32.80 o 7 0 0 206.14 149.01 34.66 o 8 0 0 4332.15 4390.21 129.21 o 9 0 0 0.82 -1.89 26.24 o 10 0 0 1859.20 2029.87 100.92 o 11 0 0 7.23 -21.97 21.97 o 12 0 0 71.89 107.05 39.28 o 13 0 0 638.59 764.92 77.53 o 14 0 0 2062.84 2372.65 126.39 o 15 0 0 32.16 78.58 39.35 o 16 0 0 2828.12 2911.04 149.24 o 17 0 0 201.10 117.35 48.18 o 18 0 0 173.17 187.84 55.76 o 19 0 0 334.07 440.75 80.19 o 20 0 0 3483.98 3428.41 178.91 o 21 0 0 7.18 -0.18 28.59 o 22 0 0 4100.80 3802.39 198.06 o 23 0 0 65.92 132.34 48.75 o 2 1 0 9.48 2.71 8.58 o 3 1 0 1912.85 1432.86 24.00 o 4 1 0 6017.86 5504.46 78.28 o 5 1 0 57.83 141.15 16.81 o 6 1 0 512.89 502.46 46.29 o 7 1 0 176.11 259.12 25.30 o 8 1 0 16183.81 16338.31 171.81 o 9 1 0 175.39 158.37 28.38 o 10 1 0 99.67 113.69 17.62 o 11 1 0 7.59 22.03 8.86 o 12 1 0 139.51 105.13 28.12 o 13 1 0 484.04 558.77 53.19 o 14 1 0 531.40 609.34 56.85 o 15 1 0 1653.21 1575.79 77.37 o 16 1 0 441.24 425.59 53.61 o 17 1 0 35.73 69.79 28.39 o 18 1 0 2764.04 2479.57 103.10 o 19 1 0 103.33 135.20 33.55 o 20 1 0 2313.35 2091.98 99.76 o 21 1 0 40.93 83.91 29.41 o 22 1 0 366.20 355.65 52.89 o 23 1 0 49.07 111.94 32.73 o 0 2 0 75.87 47.48 32.98 o 1 2 0 21364.72 18677.07 141.25 o 2 2 0 30924.57 28220.08 193.29 o 3 2 0 1104.49 850.00 33.63 o 4 2 0 68.63 136.95 29.82 o 5 2 0 867.68 810.60 71.77 o 6 2 0 1518.28 1574.04 68.20 o 7 2 0 25399.42 25695.38 370.57 o 8 2 0 113.23 148.18 19.25 o 9 2 0 3435.74 3398.25 103.23 o 10 2 0 0.02 26.65 20.04 o 11 2 0 536.58 637.39 90.14 o 12 2 0 137.42 176.90 22.72 o 13 2 0 237.55 219.43 24.25 o 14 2 0 181.89 198.89 37.25 o 15 2 0 454.94 524.89 57.69 o 16 2 0 158.71 235.03 40.35 o 17 2 0 33.71 91.41 30.23 o 18 2 0 619.18 631.13 65.87 o 19 2 0 5316.35 5092.02 178.24 o 20 2 0 245.32 215.72 42.19 o 21 2 0 2709.09 2663.08 143.16 o 22 2 0 153.25 164.05 48.53 o 23 2 0 0.09 73.69 28.17 o 1 3 0 1449.89 1645.29 47.04 o 2 3 0 3181.41 2745.92 58.50 o 3 3 0 33663.27 37055.38 261.63 o 4 3 0 3483.15 3024.24 60.79 o 5 3 0 684.87 814.77 35.45 o 6 3 0 6179.28 6095.82 252.87 o 7 3 0 4421.48 4762.37 63.20 o 8 3 0 1776.89 1659.77 37.49 o 9 3 0 2628.18 2866.71 66.91 o 10 3 0 444.42 489.47 32.28 o 11 3 0 3871.69 3908.01 82.10 o 12 3 0 51.75 168.64 32.86 o 13 3 0 3188.08 3389.53 80.17 o 14 3 0 465.73 488.73 41.73 o 15 3 0 472.36 550.11 59.37 o 16 3 0 240.72 256.39 44.23 o 17 3 0 377.47 410.40 54.91 o 18 3 0 179.81 222.04 40.81 o 19 3 0 2464.80 2467.51 106.94 o 20 3 0 166.23 287.30 58.54 o 21 3 0 706.47 678.87 133.92 o 22 3 0 0.44 56.23 28.11 o 23 3 0 603.78 635.03 75.01 o 0 4 0 178.94 99.03 47.65 o 1 4 0 307.21 368.20 33.94 o 2 4 0 2691.30 2721.27 63.91 o 3 4 0 21065.68 20516.64 348.04 o 4 4 0 9583.48 8878.18 116.44 o 5 4 0 11499.53 11533.67 166.86 o 6 4 0 226.21 184.62 27.08 o 7 4 0 64.84 101.62 27.46 o 8 4 0 1828.49 1772.90 43.83 o 9 4 0 99.64 72.68 18.59 o 10 4 0 300.10 385.08 30.43 o 11 4 0 276.99 314.14 31.92 o 12 4 0 2454.48 2487.16 70.41 o 13 4 0 16.18 39.32 14.82 o 14 4 0 1478.10 1554.59 58.97 o 15 4 0 186.80 128.99 35.68 o 16 4 0 786.63 807.88 65.77 o 17 4 0 949.87 939.16 82.38 o 18 4 0 78.00 72.88 35.04 o 19 4 0 101.89 117.49 33.30 o 20 4 0 70.81 59.46 25.99 o 21 4 0 60.35 72.34 28.78 o 22 4 0 0.03 22.12 26.80 o 1 5 0 216.54 199.80 41.67 o 2 5 0 816.10 898.10 50.56 o 3 5 0 267.10 355.95 36.44 o 4 5 0 36927.25 37222.05 370.82 o 5 5 0 14.53 17.45 19.54 o 6 5 0 2502.47 3028.46 72.81 o 7 5 0 1006.05 1020.09 43.40 o 8 5 0 533.70 595.87 35.33 o 9 5 0 71.77 55.14 13.52 o 10 5 0 354.24 596.79 69.96 o 11 5 0 228.31 257.28 30.17 o 12 5 0 139.58 187.03 24.40 o 13 5 0 230.44 228.10 28.51 o 14 5 0 73.79 62.39 19.03 o 15 5 0 135.13 174.08 47.02 o 16 5 0 146.74 189.32 50.35 o 17 5 0 108.01 165.53 38.72 o 18 5 0 1424.17 1450.22 86.14 o 19 5 0 9.61 9.11 25.40 o 20 5 0 886.77 1050.67 94.20 o 21 5 0 22.81 50.98 27.29 o 0 6 0 2036.90 1929.03 124.55 o 1 6 0 1093.82 1264.95 84.97 o 2 6 0 1964.05 1892.59 141.93 o 3 6 0 1271.62 1835.47 154.42 o 4 6 0 2509.01 2519.16 73.55 o 5 6 0 559.86 672.64 48.45 o 6 6 0 76.82 99.96 22.85 o 7 6 0 27.60 89.18 19.15 o 8 6 0 510.34 550.45 36.35 o 9 6 0 76.36 66.62 18.06 o 10 6 0 211.20 187.39 38.25 o 11 6 0 0.36 61.33 24.26 o 12 6 0 3.83 20.46 12.16 o 13 6 0 12.84 52.49 15.67 o 14 6 0 2808.65 2776.27 85.46 o 15 6 0 62.44 54.24 17.82 o 16 6 0 969.06 1065.49 76.43 o 17 6 0 19.12 21.73 29.32 o 18 6 0 294.06 312.87 51.62 o 19 6 0 338.63 340.87 54.26 o 20 6 0 386.29 351.44 57.08 o 1 7 0 150.58 204.51 46.62 o 2 7 0 813.75 894.10 74.27 o 3 7 0 108.33 165.38 41.28 o 4 7 0 63.58 89.82 25.90 o 5 7 0 610.27 886.20 77.97 o 6 7 0 122.06 126.33 32.40 o 7 7 0 384.07 525.23 39.62 o 8 7 0 1060.82 1199.96 53.14 o 9 7 0 534.12 659.43 86.23 o 10 7 0 104.16 98.23 29.44 o 11 7 0 2593.34 2524.03 81.59 o 12 7 0 0.67 0.91 17.60 o 13 7 0 3911.51 3691.97 106.39 o 14 7 0 6.16 17.51 15.73 o 15 7 0 2273.47 2179.80 79.78 o 16 7 0 66.32 24.50 25.29 o 17 7 0 2469.19 2590.15 115.70 o 18 7 0 99.70 107.31 44.84 o 19 7 0 123.49 187.68 54.37 o 0 8 0 27.06 99.53 51.22 o 1 8 0 344.71 355.75 53.59 o 2 8 0 113.71 153.10 43.32 o 3 8 0 244.84 261.03 65.25 o 4 8 0 127.83 354.18 44.15 o 5 8 0 12.41 36.03 25.86 o 6 8 0 16.16 85.96 26.06 o 7 8 0 145.31 232.53 31.78 o 8 8 0 684.07 666.98 48.20 o 9 8 0 951.82 900.34 69.47 o 10 8 0 95.02 92.11 25.31 o 11 8 0 10.78 83.83 20.78 o 12 8 0 969.89 933.98 53.05 o 13 8 0 5.35 7.11 30.08 o 14 8 0 0.58 39.33 25.32 o 15 8 0 0.45 30.72 16.71 o 16 8 0 31.02 88.28 34.75 o 17 8 0 188.48 125.36 37.98 o 18 8 0 0.47 52.63 27.43 o 1 9 0 6640.34 6452.66 178.66 o 2 9 0 682.76 915.04 75.76 o 3 9 0 1213.47 1277.60 81.27 o 4 9 0 22.69 183.26 35.62 o 5 9 0 482.34 593.00 124.23 o 6 9 0 477.82 555.53 49.86 o 7 9 0 227.71 238.42 35.16 o 8 9 0 148.64 199.66 26.20 o 9 9 0 1.52 36.04 42.06 o 10 9 0 637.22 646.11 56.06 o 11 9 0 1118.77 1046.85 75.22 o 12 9 0 67.23 62.83 20.13 o 13 9 0 399.53 298.72 36.73 o 14 9 0 24.90 57.94 36.17 o 15 9 0 199.08 262.45 42.83 o 16 9 0 30.20 64.92 27.34 o 0 10 0 248.35 436.09 80.71 o 1 10 0 6.07 134.00 34.15 o 2 10 0 104.41 192.87 37.66 o 3 10 0 322.50 419.07 54.98 o 4 10 0 97.11 269.75 42.14 o 5 10 0 161.68 204.45 36.53 o 6 10 0 1207.60 1374.27 77.04 o 7 10 0 43.11 82.79 21.99 o 8 10 0 479.52 500.69 63.06 o 9 10 0 1.80 40.31 39.64 o 10 10 0 202.28 342.32 50.56 o 11 10 0 205.00 238.66 36.21 o 12 10 0 0.73 44.60 41.31 o 13 10 0 55.23 55.50 70.29 o 14 10 0 472.33 369.02 129.41 o 1 11 0 66.61 130.07 43.59 o 2 11 0 134.84 293.89 77.39 o 3 11 0 174.88 363.34 49.06 o 4 11 0 258.81 320.71 64.82 o 5 11 0 76.02 275.54 38.78 o 6 11 0 567.92 491.89 55.17 o 8 11 0 321.17 319.01 60.26 o 9 11 0 149.55 298.21 50.77 o 10 11 0 1274.66 1230.07 80.82 o 11 11 0 15.82 27.31 56.06 o 0 12 0 11.35 143.75 43.95 o 1 12 0 2.14 145.63 68.13 o 2 12 0 112.51 233.73 103.65 o 3 12 0 412.09 427.29 51.38 o 4 12 0 194.85 245.67 62.00 o 5 12 0 1612.51 1384.14 119.61 o 6 12 0 174.99 197.49 54.54 o 7 12 0 219.49 135.90 40.55 o -23 1 1 351.38 447.56 59.54 o -22 1 1 721.48 664.50 73.24 o -21 1 1 661.27 661.00 70.67 o -20 1 1 329.08 391.86 53.43 o -19 1 1 2851.71 2722.99 109.79 o -18 1 1 51.33 64.88 29.99 o -17 1 1 3126.57 2999.42 123.23 o -16 1 1 113.87 118.46 32.88 o -15 1 1 4348.90 4256.02 122.13 o -14 1 1 37.39 61.37 26.58 o -13 1 1 252.70 349.55 39.27 o -12 1 1 429.18 471.73 29.60 o -11 1 1 3213.80 3572.51 187.23 o -10 1 1 1602.19 1676.92 66.30 o -9 1 1 7982.76 7875.26 97.92 o -8 1 1 165.72 144.51 19.41 o -7 1 1 134.13 269.92 25.33 o -6 1 1 2454.89 2016.67 43.96 o -5 1 1 1392.67 1510.80 40.78 o -4 1 1 1153.10 869.91 34.52 o -3 1 1 132.09 119.76 10.94 o -2 1 1 81.68 97.63 11.20 o -1 1 1 23236.12 22126.09 218.14 o 1 1 1 15823.67 14447.00 98.29 o 2 1 1 240.41 211.49 13.77 o 3 1 1 13580.85 12188.48 90.39 o 4 1 1 9340.23 7807.70 79.26 o 5 1 1 5170.30 5109.64 66.44 o 6 1 1 6331.88 5438.45 72.52 o 7 1 1 9196.73 9490.50 128.66 o 8 1 1 6309.38 6274.67 83.99 o 9 1 1 1233.37 1181.26 58.10 o 10 1 1 482.87 457.05 83.97 o 11 1 1 56.77 109.88 26.99 o 12 1 1 886.07 633.87 55.04 o 13 1 1 28.59 71.91 26.54 o 14 1 1 181.73 240.99 50.63 o 15 1 1 682.71 808.36 69.31 o 16 1 1 680.89 852.18 67.09 o 17 1 1 1745.79 1567.58 82.65 o 18 1 1 1654.81 1645.44 85.77 o 19 1 1 2412.55 2210.97 100.20 o 20 1 1 262.76 451.45 56.44 o 21 1 1 1863.35 1655.49 92.03 o 22 1 1 4.95 74.02 59.14 o 23 1 1 371.77 366.52 55.76 o -23 2 1 0.96 37.55 26.84 o -22 2 1 112.21 119.51 65.21 o -21 2 1 480.69 678.14 70.78 o -20 2 1 153.88 186.66 37.95 o -19 2 1 5.75 51.31 24.65 o -18 2 1 303.52 382.11 53.15 o -17 2 1 445.62 458.57 56.81 o -16 2 1 1332.18 1526.94 79.24 o -15 2 1 99.01 79.36 28.16 o -14 2 1 700.65 679.75 60.92 o -13 2 1 712.75 832.11 38.11 o -12 2 1 2131.18 2091.08 57.90 o -11 2 1 1457.67 1532.60 88.98 o -10 2 1 278.90 280.09 26.89 o -9 2 1 321.26 338.68 28.36 o -8 2 1 22.36 28.96 24.53 o -7 2 1 12.59 29.12 17.76 o -6 2 1 1659.03 1602.09 38.18 o -5 2 1 1325.62 1260.52 30.70 o -4 2 1 7686.44 7200.90 80.41 o -3 2 1 8010.58 7092.58 79.78 o -2 2 1 47826.68 41521.14 262.45 o -1 2 1 21.99 21.66 18.16 o 0 2 1 4676.43 4025.32 54.61 o 1 2 1 9770.49 8107.71 81.75 o 2 2 1 71491.40 65828.98 777.74 o 3 2 1 2692.43 2354.84 48.16 o 4 2 1 3569.36 3498.78 93.78 o 5 2 1 6068.19 5528.47 95.68 o 6 2 1 23072.57 22732.75 257.15 o 7 2 1 5719.16 5711.78 84.47 o 8 2 1 3506.57 3664.02 69.03 o 9 2 1 397.76 395.94 28.49 o 10 2 1 6186.50 6392.68 96.87 o 11 2 1 38.88 99.55 16.85 o 12 2 1 1915.67 1754.99 51.72 o 13 2 1 101.79 99.57 30.72 o 14 2 1 548.89 633.61 60.10 o 15 2 1 308.14 277.92 43.94 o 16 2 1 324.49 248.75 57.81 o 17 2 1 1688.93 1515.86 81.91 o 18 2 1 2522.70 2515.02 105.40 o 19 2 1 344.84 430.47 53.69 o 20 2 1 823.74 909.63 72.60 o 21 2 1 475.34 577.69 67.53 o 22 2 1 2433.78 2296.04 110.99 o 23 2 1 104.35 158.39 37.83 o -23 3 1 14.93 -17.48 23.51 o -22 3 1 206.19 124.09 65.47 o -21 3 1 7.30 12.24 22.74 o -20 3 1 1501.86 1626.72 89.26 o -19 3 1 293.89 339.40 75.59 o -18 3 1 55.75 79.56 30.79 o -17 3 1 0.05 0.46 20.81 o -16 3 1 36.21 98.46 41.85 o -15 3 1 26.21 40.80 31.36 o -14 3 1 2713.10 2695.99 73.02 o -13 3 1 177.44 240.14 27.61 o -12 3 1 11136.37 10978.41 177.31 o -11 3 1 105.02 130.73 20.90 o -10 3 1 8437.24 8375.05 118.95 o -9 3 1 373.08 387.96 31.46 o -8 3 1 4977.49 5184.06 67.57 o -7 3 1 1137.06 1212.39 34.09 o -6 3 1 7631.19 7801.55 127.32 o -5 3 1 219.07 234.73 24.96 o -4 3 1 5966.76 6328.66 97.30 o -3 3 1 182.23 207.62 49.55 o -2 3 1 8793.29 9184.71 114.89 o -1 3 1 186.43 324.36 28.26 o 0 3 1 10346.29 10151.82 141.76 o 1 3 1 1.34 11.30 16.38 o 2 3 1 16327.18 15763.87 222.54 o 3 3 1 3363.87 3409.57 65.00 o 4 3 1 6840.27 7369.09 92.59 o 5 3 1 19.78 38.71 14.91 o 6 3 1 38990.12 42768.56 305.07 o 7 3 1 4.02 1.30 25.25 o 8 3 1 222.00 317.15 21.11 o 9 3 1 43.52 80.28 18.04 o 10 3 1 2648.07 2463.02 64.09 o 11 3 1 55.50 169.83 31.83 o 12 3 1 3064.99 3063.29 74.75 o 13 3 1 12.43 86.52 29.04 o 14 3 1 2876.17 2624.46 87.69 o 15 3 1 18.72 38.89 25.71 o 16 3 1 5081.30 4730.12 139.02 o 17 3 1 32.25 37.99 27.15 o 18 3 1 2899.93 3069.63 118.70 o 19 3 1 20.35 108.30 31.19 o 20 3 1 2367.23 2157.63 103.49 o 21 3 1 30.65 20.39 35.08 o 22 3 1 472.48 507.70 103.07 o -22 4 1 21.92 50.46 48.44 o -21 4 1 214.97 254.12 49.62 o -20 4 1 335.09 359.34 53.06 o -19 4 1 72.85 71.44 31.55 o -18 4 1 4.35 -11.67 35.62 o -17 4 1 454.55 567.07 125.66 o -16 4 1 843.68 744.04 69.31 o -15 4 1 598.17 739.58 67.98 o -14 4 1 1178.37 1172.28 51.85 o -13 4 1 2115.84 2231.14 68.94 o -12 4 1 783.05 837.27 43.42 o -11 4 1 31.43 40.41 14.90 o -10 4 1 445.92 383.03 33.99 o -9 4 1 1221.25 1155.01 34.29 o -8 4 1 341.41 354.06 22.60 o -7 4 1 25.88 17.62 14.74 o -6 4 1 1134.31 987.57 43.40 o -5 4 1 0.32 40.77 137.10 o -4 4 1 435.36 581.47 52.04 o -3 4 1 19.51 72.44 31.34 o -2 4 1 2831.18 3295.08 71.04 o -1 4 1 6178.88 5365.05 114.94 o 0 4 1 73.15 170.44 36.26 o 1 4 1 725.48 623.29 38.24 o 2 4 1 1397.86 1182.18 46.15 o 3 4 1 23478.19 21808.56 255.45 o 4 4 1 11397.97 11878.41 136.54 o 5 4 1 9839.41 8782.20 230.44 o 6 4 1 2691.75 2502.50 62.57 o 7 4 1 2279.53 2415.82 63.85 o 8 4 1 674.92 591.58 90.53 o 9 4 1 3866.10 3732.97 82.57 o 10 4 1 2219.19 2245.04 65.50 o 11 4 1 1305.45 1494.62 54.83 o 12 4 1 1215.25 1167.08 54.77 o 13 4 1 1345.83 1280.73 56.99 o 14 4 1 641.34 671.21 82.82 o 15 4 1 247.40 232.53 42.70 o 16 4 1 1068.97 1031.94 75.44 o 17 4 1 939.62 942.42 72.67 o 18 4 1 210.66 207.49 47.95 o 19 4 1 49.60 73.84 60.78 o 20 4 1 1282.30 1243.45 82.15 o 21 4 1 80.55 65.72 30.21 o 22 4 1 52.45 14.24 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