#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017870.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017870_Fobs loop_ _publ_author_name 'Titi, Hatem M.' 'Karmakar, Anirban' 'Goldberg, Israel' _publ_section_title ; Coordination polymers and hydrogen-bonded assemblies of 2,2'-[2,5-bis(carboxymethoxy)-1,4-phenylene]diacetic acid with ammonium, lanthanum and zinc cations ; _journal_coeditor_code SU3049 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m238 _journal_page_last m244 _journal_volume 66 _journal_year 2010 _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 91.384 _cell_angle_gamma 90.000 _cell_length_a 8.9186 _cell_length_b 12.2656 _cell_length_c 16.3199 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8009 _[local]_cod_data_source_file su3049IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound at1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.75 _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 2 0 0 385.42 930.53 69.38 o 3 0 0 275.44 393.73 19.99 o 4 0 0 1377.49 1289.63 65.08 o 5 0 0 599.44 510.65 56.56 o 6 0 0 2669.14 2751.66 86.21 o 7 0 0 3609.35 3945.89 122.31 o 8 0 0 2435.88 2826.69 125.85 o 9 0 0 133.69 85.22 37.38 o 10 0 0 147.50 161.33 53.13 o 11 0 0 2.70 63.44 60.68 o 1 1 0 9161.32 6324.05 62.29 o 2 1 0 40.44 81.67 23.10 o 3 1 0 2893.29 2337.82 43.71 o 4 1 0 138.47 127.78 14.43 o 5 1 0 4208.50 4142.44 106.97 o 6 1 0 860.36 1032.90 41.95 o 7 1 0 79.82 49.27 19.58 o 8 1 0 2.83 10.83 21.93 o 9 1 0 219.84 172.80 29.57 o 10 1 0 139.71 125.15 37.32 o 11 1 0 346.76 533.72 65.16 o 0 2 0 74941.62 61803.66 1464.78 o 1 2 0 10805.10 9734.34 152.78 o 2 2 0 2045.75 1920.08 20.37 o 3 2 0 7.49 25.20 10.77 o 4 2 0 91.49 61.56 14.31 o 5 2 0 59.64 52.11 15.28 o 6 2 0 2981.55 3384.71 78.16 o 7 2 0 3951.11 4045.51 103.95 o 8 2 0 1206.25 1010.89 46.87 o 9 2 0 347.32 415.72 33.93 o 10 2 0 250.54 279.57 45.76 o 11 2 0 11.39 40.92 48.77 o 1 3 0 6436.42 7215.53 194.73 o 2 3 0 511.29 464.67 13.23 o 3 3 0 7506.69 7803.52 151.46 o 4 3 0 8044.76 8856.59 125.06 o 5 3 0 770.37 908.14 25.97 o 6 3 0 1801.13 1790.72 44.79 o 7 3 0 288.72 346.66 26.55 o 8 3 0 0.88 29.22 24.59 o 9 3 0 112.19 73.36 27.20 o 10 3 0 123.63 256.41 44.09 o 1 4 0 17085.04 19181.22 537.03 o 2 4 0 169.07 80.85 11.97 o 3 4 0 6.51 3.10 12.18 o 4 4 0 15.76 17.54 23.71 o 5 4 0 1571.46 1748.09 51.73 o 6 4 0 1205.06 1283.25 43.47 o 7 4 0 2509.94 2415.13 71.90 o 8 4 0 356.92 295.11 29.51 o 9 4 0 456.40 434.51 39.87 o 10 4 0 87.86 59.78 42.83 o 1 5 0 453.65 595.75 21.96 o 2 5 0 1645.38 1595.22 51.32 o 3 5 0 2059.49 2519.87 67.65 o 4 5 0 9720.73 9794.97 234.28 o 5 5 0 1771.53 1935.04 64.02 o 6 5 0 1233.64 1193.53 64.40 o 7 5 0 17.06 10.66 19.03 o 8 5 0 25.94 7.11 21.37 o 9 5 0 184.92 104.30 32.29 o 10 5 0 103.71 157.14 48.36 o 0 6 0 534.49 284.43 41.48 o 1 6 0 6810.86 7705.19 148.86 o 2 6 0 122.26 68.12 23.83 o 3 6 0 519.66 547.45 22.78 o 4 6 0 33.46 75.82 25.03 o 5 6 0 965.99 899.03 38.35 o 6 6 0 63.34 45.11 29.16 o 7 6 0 209.92 246.75 34.75 o 8 6 0 360.30 335.30 44.91 o 9 6 0 239.67 278.69 61.01 o 10 6 0 13.92 0.41 52.17 o 1 7 0 308.35 394.58 35.01 o 2 7 0 6384.21 7457.21 173.92 o 3 7 0 750.25 637.70 19.15 o 4 7 0 1166.25 1168.18 37.24 o 5 7 0 786.38 650.50 35.60 o 6 7 0 5.18 5.09 25.94 o 7 7 0 25.27 24.85 33.34 o 8 7 0 34.55 4.89 33.67 o 9 7 0 75.30 54.95 59.34 o 0 8 0 2176.99 2431.64 110.71 o 1 8 0 1182.47 1007.17 40.84 o 2 8 0 3806.39 4483.19 113.41 o 3 8 0 568.21 696.63 31.56 o 4 8 0 187.91 274.79 28.45 o 5 8 0 463.34 469.91 34.75 o 6 8 0 142.92 39.52 27.43 o 7 8 0 57.91 4.74 32.11 o 8 8 0 229.92 168.38 44.38 o 9 8 0 90.75 68.38 50.97 o 1 9 0 18.69 3.51 28.63 o 2 9 0 739.86 784.92 44.00 o 3 9 0 128.62 121.96 36.48 o 4 9 0 78.29 61.91 18.35 o 5 9 0 7.25 6.67 29.30 o 6 9 0 19.59 1.11 27.55 o 7 9 0 489.63 522.63 53.25 o 8 9 0 16.08 58.96 47.92 o 9 9 0 17.97 53.19 53.63 o 0 10 0 599.62 647.51 75.44 o 1 10 0 633.68 660.33 54.77 o 2 10 0 1542.65 1907.61 77.90 o 3 10 0 277.26 250.67 33.81 o 4 10 0 90.75 47.95 16.10 o 5 10 0 265.22 187.24 39.08 o 6 10 0 366.50 390.84 44.88 o 7 10 0 5.21 0.00 55.59 o 8 10 0 98.86 83.46 56.21 o 1 11 0 196.71 126.79 36.21 o 2 11 0 183.81 160.74 45.55 o 3 11 0 5.75 0.59 32.41 o 4 11 0 80.77 67.62 19.55 o 5 11 0 28.65 71.52 35.95 o 6 11 0 19.81 62.82 46.43 o 7 11 0 72.30 34.72 57.35 o 0 12 0 0.59 9.19 49.53 o 1 12 0 22.84 14.78 42.62 o 2 12 0 3.84 22.22 35.86 o 3 12 0 24.55 40.13 57.26 o 4 12 0 2.07 20.05 36.07 o 5 12 0 68.71 87.88 52.75 o 6 12 0 38.68 74.97 50.88 o 1 13 0 23.95 22.34 43.68 o 2 13 0 16.71 130.12 49.65 o 3 13 0 1.60 0.18 75.82 o 4 13 0 38.88 56.97 69.41 o 5 13 0 38.43 2.31 50.59 o 0 14 0 0.05 0.03 100.35 o 1 14 0 25.24 1.93 58.93 o 2 14 0 10.16 0.15 80.59 o 3 14 0 123.92 43.30 83.75 o 4 14 0 32.33 9.78 91.86 o 1 15 0 13.07 97.92 91.16 o 2 15 0 2.78 0.61 84.13 o -11 1 1 5.12 0.00 48.62 o -10 1 1 113.66 124.56 34.37 o -9 1 1 16.09 40.87 35.48 o -8 1 1 56.46 28.78 21.43 o -7 1 1 36.30 56.00 17.92 o -6 1 1 10.82 9.63 14.05 o -5 1 1 111.50 119.94 22.37 o -4 1 1 1904.58 1746.89 36.91 o -3 1 1 226.46 77.99 13.96 o -2 1 1 129.67 91.31 8.49 o -1 1 1 809.21 551.23 6.29 o 1 1 1 632.11 961.30 22.54 o 2 1 1 1207.16 1361.18 16.60 o 3 1 1 487.89 415.16 15.52 o 4 1 1 40.20 17.51 14.96 o 5 1 1 8.07 6.29 20.93 o 6 1 1 14.75 0.35 23.83 o 7 1 1 0.15 16.89 22.51 o 8 1 1 22.11 35.86 23.71 o 9 1 1 1.90 1.17 24.41 o 10 1 1 5.85 29.54 42.30 o 11 1 1 0.13 16.57 48.57 o -11 2 1 30.09 21.08 50.97 o -10 2 1 5.69 0.35 31.56 o -9 2 1 7.92 1.11 28.83 o -8 2 1 7.84 13.79 26.64 o -7 2 1 74.01 105.39 20.58 o -6 2 1 65.43 69.47 17.27 o -5 2 1 744.30 896.02 26.73 o -4 2 1 468.14 411.68 20.58 o -3 2 1 7.34 2.61 10.51 o -2 2 1 61.17 66.51 12.56 o -1 2 1 1735.57 1558.81 30.97 o 0 2 1 3549.47 3439.42 47.98 o 1 2 1 28700.02 23708.02 271.72 o 2 2 1 6943.49 5672.85 178.92 o 3 2 1 1488.84 1556.55 18.71 o 4 2 1 101.31 84.02 15.22 o 5 2 1 41.55 24.91 13.82 o 6 2 1 184.47 219.76 20.32 o 7 2 1 125.83 178.72 24.21 o 8 2 1 103.68 27.11 22.19 o 9 2 1 619.34 636.53 42.30 o 10 2 1 1.27 0.56 32.14 o 11 2 1 22.62 41.04 54.10 o -10 3 1 195.42 242.53 36.71 o -9 3 1 109.72 138.70 27.20 o -8 3 1 0.16 24.03 21.93 o -7 3 1 54.52 70.02 21.11 o -6 3 1 395.03 396.60 26.96 o -5 3 1 165.08 133.66 14.96 o -4 3 1 1171.28 1158.66 30.01 o -3 3 1 497.63 601.46 32.23 o -2 3 1 529.66 255.68 11.59 o -1 3 1 7252.76 7787.19 150.18 o 0 3 1 5482.03 6094.16 125.91 o 1 3 1 1882.29 1847.45 20.43 o 2 3 1 5216.63 4945.19 196.84 o 3 3 1 5156.82 5649.69 103.13 o 4 3 1 694.66 697.86 34.07 o 5 3 1 56.40 65.98 15.72 o 6 3 1 50.41 48.59 17.62 o 7 3 1 0.73 11.97 17.62 o 8 3 1 11.64 0.47 22.19 o 9 3 1 6.10 20.84 26.38 o 10 3 1 156.08 198.13 39.90 o -10 4 1 3.54 25.50 46.16 o -9 4 1 124.19 133.96 27.78 o -8 4 1 251.66 272.57 28.45 o -7 4 1 216.02 209.43 23.51 o -6 4 1 168.14 138.26 18.35 o -5 4 1 101.35 77.99 14.70 o -4 4 1 1723.48 1756.79 32.52 o -3 4 1 4.17 10.89 11.65 o -2 4 1 215.41 224.74 30.68 o -1 4 1 8666.36 8161.22 232.52 o 0 4 1 314.75 182.08 23.98 o 1 4 1 3621.03 2960.97 42.86 o 2 4 1 3113.71 3354.82 55.56 o 3 4 1 1593.64 1654.47 60.48 o 4 4 1 1089.86 1008.81 22.60 o 5 4 1 0.83 27.37 16.04 o 6 4 1 168.97 225.91 20.84 o 7 4 1 60.22 26.11 19.85 o 8 4 1 66.09 82.82 27.31 o 9 4 1 467.11 372.69 41.31 o 10 4 1 92.36 154.77 44.03 o -10 5 1 75.45 73.92 40.49 o -9 5 1 122.19 140.19 29.74 o -8 5 1 91.76 93.27 25.44 o -7 5 1 0.55 0.06 22.19 o -6 5 1 969.15 1012.67 44.41 o -5 5 1 612.00 716.51 40.75 o -4 5 1 185.70 123.59 16.80 o -3 5 1 6595.55 7107.95 126.05 o -2 5 1 834.50 939.49 26.29 o -1 5 1 13.34 13.47 19.50 o 0 5 1 10.55 13.99 24.47 o 1 5 1 23.71 4.04 17.77 o 2 5 1 16.01 69.67 16.42 o 3 5 1 923.12 948.94 44.82 o 4 5 1 1294.93 1298.59 33.87 o 5 5 1 1401.31 1582.46 68.15 o 6 5 1 53.63 27.46 16.36 o 7 5 1 101.90 97.75 22.57 o 8 5 1 333.20 418.97 32.52 o 9 5 1 35.75 27.55 27.20 o 10 5 1 145.94 141.19 39.64 o -10 6 1 9.64 13.73 56.29 o -9 6 1 103.09 66.72 53.78 o -8 6 1 269.16 236.77 34.34 o -7 6 1 776.05 675.47 54.10 o -6 6 1 1121.78 966.36 53.89 o -5 6 1 1012.98 1252.46 44.79 o -4 6 1 775.09 611.27 34.78 o -3 6 1 16.60 12.65 16.28 o -2 6 1 12.55 31.00 19.96 o -1 6 1 4852.56 5834.21 82.61 o 0 6 1 1165.45 1260.33 36.45 o 1 6 1 670.74 914.14 44.47 o 2 6 1 2505.72 2756.11 50.38 o 3 6 1 75.49 96.60 13.82 o 4 6 1 269.41 187.68 27.69 o 5 6 1 52.58 42.83 22.86 o 6 6 1 1338.75 1462.03 54.65 o 7 6 1 373.03 363.96 38.96 o 8 6 1 726.09 669.90 50.47 o 9 6 1 150.00 171.05 50.06 o 10 6 1 163.02 152.43 71.22 o -9 7 1 52.36 120.61 53.92 o -8 7 1 8.83 1.79 29.36 o -7 7 1 9.27 14.87 33.40 o -6 7 1 1.10 7.11 24.39 o -5 7 1 1319.36 1358.16 51.41 o -4 7 1 1317.15 1349.00 48.62 o -3 7 1 3518.22 3759.04 66.28 o -2 7 1 2007.05 2408.16 105.97 o -1 7 1 132.51 248.71 23.21 o 0 7 1 211.63 225.85 22.45 o 1 7 1 180.87 128.83 17.97 o 2 7 1 254.57 268.91 26.79 o 3 7 1 62.21 95.08 11.07 o 4 7 1 425.17 498.36 33.90 o 5 7 1 2121.46 2547.10 73.57 o 6 7 1 1295.19 1459.36 71.87 o 7 7 1 200.63 242.04 36.39 o 8 7 1 76.09 63.06 37.03 o 9 7 1 16.29 1.29 43.71 o -9 8 1 89.52 109.87 54.10 o -8 8 1 249.54 183.72 48.68 o -7 8 1 900.61 828.98 53.16 o -6 8 1 609.69 725.12 49.12 o -5 8 1 269.37 168.00 27.49 o -4 8 1 26.89 7.06 17.30 o -3 8 1 62.74 65.46 22.01 o -2 8 1 2550.89 2549.70 84.78 o -1 8 1 2048.12 2076.99 84.02 o 0 8 1 2630.51 2943.35 116.77 o 1 8 1 2801.85 3130.35 89.11 o 2 8 1 9.18 19.44 27.28 o 3 8 1 505.55 404.62 17.13 o 4 8 1 633.11 688.11 45.29 o 5 8 1 4.64 9.48 23.77 o 6 8 1 761.86 685.16 47.78 o 7 8 1 237.70 175.00 36.89 o 8 8 1 335.98 329.13 63.06 o 9 8 1 78.18 89.52 55.74 o -8 9 1 44.48 59.05 46.87 o -7 9 1 2.10 0.20 34.89 o -6 9 1 3.80 0.94 28.72 o -5 9 1 487.80 475.03 33.31 o -4 9 1 871.91 906.88 38.11 o -3 9 1 64.49 32.64 29.74 o -2 9 1 2770.82 3074.41 93.82 o -1 9 1 465.63 431.79 28.45 o 0 9 1 334.10 361.39 37.79 o 1 9 1 3.40 1.00 31.18 o 2 9 1 256.66 269.38 32.17 o 3 9 1 661.90 653.89 37.03 o 4 9 1 1133.30 1375.93 72.72 o 5 9 1 855.08 838.35 55.65 o 6 9 1 521.12 429.27 43.68 o 7 9 1 92.11 219.50 47.72 o 8 9 1 9.14 2.05 52.58 o -8 10 1 215.39 198.39 64.96 o -7 10 1 231.97 228.89 69.47 o -6 10 1 243.39 235.89 38.11 o -5 10 1 162.06 147.13 24.27 o -4 10 1 10.17 11.18 20.46 o -3 10 1 702.88 775.82 50.18 o -2 10 1 1423.01 1842.15 84.19 o -1 10 1 2458.66 2932.19 124.03 o 0 10 1 2583.12 2678.51 96.75 o 1 10 1 3215.98 3621.68 119.06 o 2 10 1 6.56 21.28 26.99 o 3 10 1 1570.64 1866.01 86.42 o 4 10 1 384.36 391.39 33.69 o 5 10 1 0.25 9.72 34.51 o 6 10 1 210.20 199.94 45.67 o 7 10 1 438.62 451.76 60.16 o 8 10 1 78.86 94.76 62.62 o -7 11 1 0.55 16.80 60.10 o -6 11 1 224.43 186.80 53.86 o -5 11 1 380.89 481.67 55.06 o -4 11 1 360.84 374.33 34.84 o -3 11 1 174.03 206.18 44.20 o -2 11 1 570.20 640.28 53.34 o -1 11 1 249.27 265.95 44.44 o 0 11 1 135.69 66.42 34.10 o 1 11 1 30.50 39.52 34.46 o 2 11 1 606.09 633.61 55.30 o 3 11 1 179.45 194.91 36.33 o 4 11 1 804.85 671.57 57.46 o 5 11 1 188.05 202.17 38.73 o 6 11 1 29.62 5.12 58.49 o 7 11 1 80.53 64.05 57.08 o -6 12 1 333.17 365.89 69.38 o -5 12 1 207.29 169.20 67.86 o -4 12 1 9.12 18.91 25.94 o -3 12 1 84.63 71.60 53.37 o -2 12 1 17.18 0.32 37.62 o -1 12 1 720.82 696.43 60.77 o 0 12 1 1115.68 1193.47 66.69 o 1 12 1 855.84 907.43 62.76 o 2 12 1 522.60 424.15 66.51 o 3 12 1 198.03 220.20 45.43 o 4 12 1 22.08 73.42 43.74 o 5 12 1 0.22 22.89 50.38 o 6 12 1 9.57 106.50 58.64 o -5 13 1 320.20 296.81 74.36 o -4 13 1 247.36 375.67 76.00 o -3 13 1 747.38 853.22 128.04 o -2 13 1 27.08 63.70 47.80 o -1 13 1 138.78 207.17 42.65 o 0 13 1 81.14 107.00 45.49 o 1 13 1 25.33 3.31 46.11 o 2 13 1 246.19 320.32 55.03 o 3 13 1 155.41 150.82 35.33 o 4 13 1 320.85 345.02 71.84 o 5 13 1 123.90 129.13 61.12 o -4 14 1 168.92 776.78 350.67 o -3 14 1 116.96 192.04 90.63 o -2 14 1 0.66 1.32 64.67 o -1 14 1 118.86 107.73 73.27 o 0 14 1 269.25 218.94 81.56 o 1 14 1 38.48 8.84 68.44 o 2 14 1 333.03 485.39 124.36 o 3 14 1 1.81 1.43 72.31 o 4 14 1 102.25 8.34 93.15 o -2 15 1 21.90 105.56 92.89 o -1 15 1 97.39 125.35 92.27 o 0 15 1 6.51 12.38 89.52 o 1 15 1 0.45 0.23 91.10 o 2 15 1 7.82 49.15 83.72 o -11 0 2 98.76 207.52 71.31 o -10 0 2 6.32 45.49 47.57 o -9 0 2 94.47 97.31 38.03 o -8 0 2 1055.71 1191.86 60.10 o -7 0 2 2009.48 1932.46 60.77 o -6 0 2 2410.18 2653.92 92.56 o -5 0 2 2481.70 2372.95 38.91 o -4 0 2 2969.54 2437.06 58.40 o -3 0 2 50.07 23.01 16.74 o -2 0 2 4.69 80.01 25.73 o -1 0 2 12326.54 11150.91 292.21 o 0 0 2 484.98 673.77 16.13 o 1 0 2 11944.31 13023.07 460.65 o 2 0 2 73853.37 67254.29 1485.62 o 3 0 2 32764.31 26476.63 498.36 o 4 0 2 6728.63 7039.24 273.45 o 5 0 2 875.81 883.05 78.72 o 6 0 2 2008.32 2066.30 91.54 o 7 0 2 1559.82 1758.90 92.13 o 8 0 2 115.59 107.76 54.68 o 9 0 2 245.57 295.61 50.44 o 10 0 2 439.88 538.52 69.50 o 11 0 2 136.87 103.31 64.52 o -11 1 2 303.30 290.66 58.66 o -10 1 2 161.81 277.05 40.75 o -9 1 2 860.36 927.40 45.76 o -8 1 2 1251.53 1255.09 47.86 o -7 1 2 62.66 104.77 18.65 o -6 1 2 1149.59 1162.03 33.69 o -5 1 2 894.24 709.69 20.93 o -4 1 2 5041.52 4872.03 102.22 o -3 1 2 942.69 1087.53 19.73 o -2 1 2 1078.81 1159.45 30.47 o -1 1 2 17628.98 14778.54 207.93 o 0 1 2 1198.98 1680.85 17.80 o 1 1 2 3863.30 2825.55 32.11 o 2 1 2 581.69 1054.18 17.89 o 3 1 2 8655.05 8749.92 232.84 o 4 1 2 3563.27 3011.56 75.41 o 5 1 2 2067.46 2248.00 54.95 o 6 1 2 1268.60 1562.32 60.13 o 7 1 2 1309.94 1216.74 49.06 o 8 1 2 427.34 489.78 45.67 o 9 1 2 28.64 8.96 26.14 o 10 1 2 21.15 34.02 38.06 o 11 1 2 125.93 132.93 44.82 o -11 2 2 96.16 57.29 51.41 o -10 2 2 0.48 36.62 34.46 o -9 2 2 129.80 86.59 29.19 o -8 2 2 1303.83 1477.22 51.81 o -7 2 2 2410.28 2513.99 69.88 o -6 2 2 1298.49 1226.99 35.42 o -5 2 2 4138.43 3552.19 83.69 o -4 2 2 5738.45 5788.01 115.81 o -3 2 2 368.40 534.54 32.03 o -2 2 2 1.68 8.31 9.31 o -1 2 2 12519.00 10262.04 118.82 o 0 2 2 11970.56 13182.87 207.79 o 1 2 2 2170.29 2290.33 58.14 o 2 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