#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:52:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181304 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/82/2238284.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_2238284_Fobs loop_ _publ_author_name 'Martins, Jo\~ao P.' 'Arranja, Cl\'audia C.' 'Sobral, Ab\'ilio J. F. N.' 'Ramos Silva, Manuela' _publ_section_title ; Poly[\m~2~-aqua-\m~4~-[1-(4-chlorophenyl)-4,4,4-trifluorobutane-1,3-dionato]-potassium] ; _journal_coeditor_code WM2752 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m422 _journal_page_last m423 _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 98.752 _cell_angle_gamma 90.000 _cell_length_a 30.1640 _cell_length_b 8.0739 _cell_length_c 10.2696 _exptl_crystal_F_000 1232.00 _reflns_d_resolution_high 0.8168 _cod_data_source_file wm2752Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Europium New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 425.39 _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 0 480.05 534.34 11.92 o 6 0 0 4932.51 5255.11 62.45 o 8 0 0 28226.02 30975.93 351.58 o 10 0 0 2834.66 2757.81 51.49 o 12 0 0 40080.23 43149.79 664.05 o 14 0 0 4326.03 4424.33 71.55 o 16 0 0 1842.00 1914.01 54.03 o 18 0 0 2391.70 2479.72 51.21 o 20 0 0 7506.94 7836.61 121.51 o 22 0 0 1631.91 1907.82 47.48 o 24 0 0 2136.58 2199.62 74.29 o 26 0 0 19.78 4.91 18.33 o 28 0 0 10080.69 10013.14 451.35 o 30 0 0 293.10 301.97 30.12 o 32 0 0 56.32 13.91 21.09 o 34 0 0 487.69 538.95 45.38 o 36 0 0 367.02 326.90 100.24 o 1 1 0 80.25 59.28 3.14 o 3 1 0 892.46 784.89 8.88 o 5 1 0 2233.19 2198.59 16.37 o 7 1 0 1555.30 1562.80 13.50 o 9 1 0 348.54 390.86 8.93 o 11 1 0 161.75 179.12 7.67 o 13 1 0 193.24 223.15 9.41 o 15 1 0 56.87 58.44 7.80 o 17 1 0 502.66 536.19 16.31 o 19 1 0 56.55 61.91 9.14 o 21 1 0 406.67 426.71 19.86 o 23 1 0 143.78 146.78 16.32 o 25 1 0 347.99 352.97 28.53 o 27 1 0 69.53 71.16 17.02 o 29 1 0 130.42 76.45 27.53 o 31 1 0 10.68 10.11 15.20 o 33 1 0 2.88 -12.01 16.40 o 35 1 0 17.87 9.47 38.75 o 0 2 0 180960.47 166007.64 1477.34 o 2 2 0 6980.43 6292.94 48.68 o 4 2 0 31669.34 29792.43 193.69 o 6 2 0 24033.30 23497.55 159.52 o 8 2 0 412.00 484.03 10.39 o 10 2 0 29288.50 30315.07 208.14 o 12 2 0 5211.96 5626.33 52.53 o 14 2 0 8308.54 8364.12 82.73 o 16 2 0 4380.26 4564.98 58.91 o 18 2 0 10596.55 10492.82 108.86 o 20 2 0 38.62 22.06 9.96 o 22 2 0 3795.82 3734.82 65.25 o 24 2 0 2656.51 2640.78 57.11 o 26 2 0 2419.59 2445.41 56.57 o 28 2 0 801.82 706.97 33.62 o 30 2 0 1428.46 1395.76 50.10 o 32 2 0 1059.36 1039.08 59.59 o 34 2 0 184.18 143.55 44.80 o 1 3 0 154.86 158.70 9.81 o 3 3 0 1.71 -6.22 6.22 o 5 3 0 3848.38 3684.81 39.15 o 7 3 0 155.89 139.78 8.49 o 9 3 0 1647.47 1805.84 23.28 o 11 3 0 222.73 202.89 8.79 o 13 3 0 671.86 663.38 17.80 o 15 3 0 518.56 527.12 16.59 o 17 3 0 458.96 446.26 19.33 o 19 3 0 1198.50 1267.11 36.11 o 21 3 0 380.48 376.56 30.97 o 23 3 0 347.49 357.07 22.08 o 25 3 0 391.62 427.92 28.65 o 27 3 0 386.47 449.69 29.88 o 29 3 0 130.71 148.73 22.94 o 31 3 0 54.78 57.94 20.27 o 33 3 0 54.53 43.30 24.73 o 0 4 0 27334.57 26626.10 308.73 o 2 4 0 16646.10 15903.57 138.76 o 4 4 0 735.33 684.18 16.99 o 6 4 0 6669.62 6183.54 58.63 o 8 4 0 10851.70 10622.49 92.86 o 10 4 0 31.04 48.47 10.27 o 12 4 0 3.84 8.23 8.64 o 14 4 0 910.85 948.32 24.17 o 16 4 0 1076.91 992.05 31.76 o 18 4 0 1347.72 1430.10 32.93 o 20 4 0 3325.91 3147.98 49.10 o 22 4 0 9.10 -1.43 15.23 o 24 4 0 55.36 40.78 17.14 o 26 4 0 582.96 620.89 39.85 o 28 4 0 1250.33 1111.47 35.50 o 30 4 0 435.11 483.25 46.42 o 32 4 0 5.08 -19.20 35.74 o 1 5 0 1337.71 1249.01 28.09 o 3 5 0 26.46 29.97 9.86 o 5 5 0 154.84 161.90 13.27 o 7 5 0 146.09 157.86 14.18 o 9 5 0 111.84 122.43 15.32 o 11 5 0 309.20 345.23 27.78 o 13 5 0 796.21 728.74 29.35 o 15 5 0 80.35 92.33 15.93 o 17 5 0 1013.61 975.87 28.37 o 19 5 0 47.50 29.92 15.22 o 21 5 0 228.49 226.45 19.68 o 23 5 0 172.26 157.08 18.57 o 25 5 0 150.77 166.78 25.44 o 27 5 0 35.70 36.83 30.44 o 29 5 0 233.69 310.39 64.64 o 31 5 0 0.65 14.13 46.69 o 0 6 0 1147.47 1010.60 47.22 o 2 6 0 869.96 929.36 35.06 o 4 6 0 4696.53 4724.87 80.75 o 6 6 0 1760.75 1701.35 48.09 o 8 6 0 717.83 699.84 40.02 o 10 6 0 0.59 40.83 19.58 o 12 6 0 1084.82 1108.21 44.33 o 14 6 0 202.32 197.44 23.71 o 16 6 0 1739.34 1725.74 66.50 o 18 6 0 169.02 180.71 14.83 o 20 6 0 84.31 118.22 20.00 o 22 6 0 225.67 248.76 24.85 o 24 6 0 556.41 609.49 38.94 o 26 6 0 0.54 -15.53 42.15 o 28 6 0 36.23 95.95 53.53 o 1 7 0 488.43 568.92 36.82 o 3 7 0 302.93 259.03 32.55 o 5 7 0 18.12 -1.00 21.37 o 7 7 0 432.05 461.30 43.45 o 9 7 0 986.34 972.81 57.48 o 11 7 0 184.65 144.56 31.32 o 13 7 0 391.82 464.07 37.25 o 15 7 0 119.05 154.85 27.41 o 17 7 0 57.57 64.21 19.43 o 19 7 0 145.98 133.23 16.30 o 21 7 0 114.12 131.48 48.27 o 23 7 0 14.87 17.62 61.24 o 25 7 0 120.50 95.28 73.73 o 0 8 0 1817.78 1291.18 125.90 o 2 8 0 920.02 967.29 62.20 o 4 8 0 304.31 311.91 52.68 o 6 8 0 68.34 49.38 35.54 o 8 8 0 0.09 4.58 26.24 o 10 8 0 824.42 855.54 59.01 o 12 8 0 43.91 14.84 26.60 o 14 8 0 32.77 65.50 28.87 o 16 8 0 68.05 37.66 28.40 o 18 8 0 47.46 57.48 39.00 o 20 8 0 11.04 -21.38 22.24 o 3 9 0 411.45 384.38 90.66 o 5 9 0 139.08 148.21 47.03 o 7 9 0 74.04 57.80 42.06 o 9 9 0 16.69 -43.45 43.45 o 11 9 0 204.15 287.73 71.33 o 13 9 0 43.21 145.57 59.53 o -35 1 1 16.02 22.78 29.21 o -33 1 1 0.29 -3.17 17.57 o -31 1 1 0.04 -0.70 15.26 o -29 1 1 19.23 35.94 16.56 o -27 1 1 531.40 610.12 29.24 o -25 1 1 240.48 213.58 21.34 o -23 1 1 338.98 401.95 29.17 o -21 1 1 2811.58 3055.31 47.91 o -19 1 1 11536.60 12509.68 121.13 o -17 1 1 10026.97 11063.76 105.77 o -15 1 1 22.07 12.19 5.27 o -13 1 1 4833.57 5508.01 48.44 o -11 1 1 1466.85 1350.76 16.00 o -9 1 1 1193.61 1014.42 12.87 o -7 1 1 16570.76 16169.23 95.49 o -5 1 1 29161.83 29428.88 163.36 o -3 1 1 1472.94 1242.79 12.90 o -1 1 1 2986.07 2856.83 26.97 o 1 1 1 2785.30 2894.43 19.94 o 3 1 1 18200.01 18369.72 108.62 o 5 1 1 652.74 721.17 8.40 o 7 1 1 18977.63 19729.37 132.14 o 9 1 1 44.96 52.82 5.30 o 11 1 1 9580.91 10205.78 109.54 o 13 1 1 2122.41 2197.67 36.51 o 15 1 1 41.74 68.52 10.20 o 17 1 1 3532.68 3641.02 54.22 o 19 1 1 6468.48 6721.10 109.50 o 21 1 1 456.61 516.31 22.62 o 23 1 1 2089.88 2166.52 52.21 o 25 1 1 4443.66 4646.12 82.33 o 27 1 1 2897.75 3076.76 72.78 o 29 1 1 533.73 576.12 34.58 o 31 1 1 10.52 15.44 18.01 o 33 1 1 86.50 119.69 24.36 o 35 1 1 75.23 105.58 54.40 o -36 2 1 45.97 6.75 49.61 o -34 2 1 454.40 414.99 86.96 o -32 2 1 494.08 499.96 32.88 o -30 2 1 163.19 159.69 23.20 o -28 2 1 3.83 14.87 17.82 o -26 2 1 307.24 289.63 26.55 o -24 2 1 58.43 75.61 16.99 o -22 2 1 659.68 673.88 25.11 o -20 2 1 277.58 323.72 22.23 o -18 2 1 774.52 815.32 18.66 o -16 2 1 480.29 438.13 12.32 o -14 2 1 692.67 611.40 14.64 o -12 2 1 530.09 597.37 11.39 o -10 2 1 3897.48 3863.86 33.33 o -8 2 1 3938.72 3642.39 32.19 o -6 2 1 38610.09 36906.41 229.46 o -4 2 1 23219.43 22406.81 135.13 o -2 2 1 6217.91 5698.38 43.99 o 0 2 1 1736.79 1654.05 20.95 o 2 2 1 3999.53 3574.50 28.44 o 4 2 1 1974.44 1921.52 20.85 o 6 2 1 929.88 879.96 13.87 o 8 2 1 200.01 208.63 8.23 o 10 2 1 1369.16 1396.83 18.01 o 12 2 1 374.84 391.76 13.17 o 14 2 1 126.50 117.92 8.85 o 16 2 1 102.10 88.94 12.09 o 18 2 1 646.23 707.61 21.53 o 20 2 1 355.00 347.75 19.28 o 22 2 1 2055.86 2079.42 43.96 o 24 2 1 388.94 412.51 22.65 o 26 2 1 223.82 228.44 32.59 o 28 2 1 114.59 68.76 22.73 o 30 2 1 58.00 80.47 23.24 o 32 2 1 22.30 18.81 22.14 o 34 2 1 3.49 -37.53 37.53 o -35 3 1 58.25 95.02 75.18 o -33 3 1 288.95 300.35 50.50 o -31 3 1 92.67 129.24 24.96 o -29 3 1 717.33 732.57 40.55 o -27 3 1 21.10 31.19 19.35 o -25 3 1 6.97 10.86 14.28 o -23 3 1 384.67 416.33 33.58 o -21 3 1 57.74 42.85 15.29 o -19 3 1 188.35 240.63 16.56 o -17 3 1 467.67 501.95 19.16 o -15 3 1 79.55 84.44 8.06 o -13 3 1 89.06 156.72 8.54 o -11 3 1 1282.51 1159.83 20.55 o -9 3 1 3709.47 3300.95 36.39 o -7 3 1 10323.21 10315.24 81.14 o -5 3 1 18752.18 18995.70 154.22 o -3 3 1 403.98 509.27 14.89 o -1 3 1 756.39 875.60 18.92 o 1 3 1 3854.07 3873.77 42.71 o 3 3 1 12446.97 11784.97 90.20 o 5 3 1 32085.65 31121.50 214.02 o 7 3 1 8993.27 8479.68 68.29 o 9 3 1 131.96 147.00 8.66 o 11 3 1 311.50 293.45 12.82 o 13 3 1 792.56 783.62 18.12 o 15 3 1 4873.56 4972.53 48.92 o 17 3 1 2300.62 2332.15 41.75 o 19 3 1 1632.95 1613.79 42.08 o 21 3 1 213.04 227.27 17.53 o 23 3 1 192.48 166.11 20.73 o 25 3 1 491.65 487.70 29.28 o 27 3 1 140.28 127.01 21.24 o 29 3 1 41.82 9.56 17.66 o 31 3 1 193.25 197.83 23.90 o 33 3 1 0.63 13.41 40.01 o -32 4 1 518.30 548.22 61.39 o -30 4 1 1.27 -9.85 26.39 o -28 4 1 30.74 18.33 16.92 o -26 4 1 326.84 376.87 27.36 o -24 4 1 623.87 600.26 31.44 o -22 4 1 185.14 162.19 17.99 o -20 4 1 1351.72 1356.45 34.04 o -18 4 1 16.69 17.04 12.66 o -16 4 1 1091.08 1056.96 27.60 o -14 4 1 436.15 406.34 17.16 o -12 4 1 27.20 19.19 8.80 o -10 4 1 308.08 336.64 14.88 o -8 4 1 4121.48 4006.44 50.21 o -6 4 1 4829.19 4503.17 49.32 o -4 4 1 6751.28 6401.14 68.22 o -2 4 1 182.53 168.46 12.95 o 0 4 1 3632.37 3323.54 46.47 o 2 4 1 286.62 266.20 13.61 o 4 4 1 12178.73 11705.98 102.74 o 6 4 1 57.93 64.60 9.56 o 8 4 1 1428.79 1332.69 23.48 o 10 4 1 181.99 167.84 14.83 o 12 4 1 1277.71 1278.74 26.57 o 14 4 1 46.90 36.23 12.16 o 16 4 1 632.83 644.96 22.81 o 18 4 1 90.30 69.84 10.89 o 20 4 1 594.23 543.22 27.98 o 22 4 1 799.45 752.07 31.93 o 24 4 1 201.01 184.48 19.97 o 26 4 1 9.27 32.23 13.82 o 28 4 1 337.21 363.50 32.37 o 30 4 1 14.47 18.18 24.02 o 32 4 1 24.34 68.51 39.77 o -31 5 1 92.75 183.93 58.85 o -29 5 1 2.48 28.57 63.64 o -27 5 1 540.94 424.91 59.79 o -25 5 1 114.91 114.17 19.22 o -23 5 1 317.39 343.75 23.06 o -21 5 1 750.00 687.08 37.52 o -19 5 1 1918.34 1987.38 54.97 o -17 5 1 1726.69 1768.39 38.28 o -15 5 1 1616.61 1526.90 41.17 o -13 5 1 1171.22 1115.15 40.61 o -11 5 1 879.40 927.74 39.25 o -9 5 1 1467.65 1540.41 42.01 o -7 5 1 6.84 -3.25 11.38 o -5 5 1 63.96 19.66 10.78 o -3 5 1 1330.96 1293.77 31.45 o -1 5 1 6053.27 5585.35 70.33 o 1 5 1 10113.09 9809.38 183.30 o 3 5 1 236.96 218.06 15.35 o 5 5 1 1387.47 1340.84 30.77 o 7 5 1 717.81 735.42 25.33 o 9 5 1 993.71 961.91 36.84 o 11 5 1 2552.40 2474.99 51.41 o 13 5 1 467.15 457.50 20.42 o 15 5 1 378.75 390.99 20.59 o 17 5 1 5.16 11.51 12.47 o 19 5 1 474.73 490.91 22.86 o 21 5 1 14.53 9.62 13.12 o 23 5 1 969.77 987.58 43.07 o 25 5 1 617.87 596.71 38.59 o 27 5 1 965.07 1066.21 72.01 o 29 5 1 298.81 260.78 75.78 o -28 6 1 6.18 -12.15 57.82 o -26 6 1 327.46 313.33 36.04 o -24 6 1 109.54 96.20 28.50 o -22 6 1 345.75 285.06 32.56 o -20 6 1 8.46 -11.58 14.05 o -18 6 1 95.11 127.66 18.41 o -16 6 1 0.97 -4.40 17.14 o -14 6 1 237.57 233.65 34.07 o -12 6 1 31.60 32.46 21.29 o -10 6 1 1067.68 1058.21 81.08 o -8 6 1 388.06 309.99 31.16 o -6 6 1 1262.19 1159.69 57.68 o -4 6 1 3.11 -2.41 14.31 o -2 6 1 14.64 20.14 16.16 o 0 6 1 125.71 129.96 19.52 o 2 6 1 995.45 1030.60 38.47 o 4 6 1 391.11 413.89 33.14 o 6 6 1 982.86 967.79 35.84 o 8 6 1 21.85 21.46 14.82 o 10 6 1 4.62 13.25 14.20 o 12 6 1 2.92 3.27 13.61 o 14 6 1 153.60 140.84 20.81 o 16 6 1 5.11 8.72 12.06 o 18 6 1 465.00 449.04 25.87 o 20 6 1 0.60 -14.60 14.60 o 22 6 1 180.33 180.22 18.81 o 24 6 1 39.43 5.56 42.57 o 26 6 1 0.10 27.42 43.67 o 28 6 1 4.63 1.55 47.51 o -25 7 1 394.71 353.59 95.28 o -23 7 1 165.73 198.78 53.84 o -21 7 1 37.13 44.37 28.85 o -19 7 1 13.13 30.53 21.47 o -17 7 1 107.28 81.49 40.39 o -15 7 1 762.43 714.77 44.22 o -13 7 1 1408.93 1563.92 70.65 o -11 7 1 414.88 406.53 42.27 o -9 7 1 107.34 159.11 32.37 o -7 7 1 244.12 229.22 35.23 o -5 7 1 1435.39 1340.11 101.92 o -3 7 1 3873.96 4179.25 103.06 o -1 7 1 294.51 348.25 27.01 o 1 7 1 73.99 121.69 24.32 o 3 7 1 189.21 137.35 24.60 o 5 7 1 1595.78 1686.92 63.94 o 7 7 1 831.50 896.85 48.59 o 9 7 1 1679.02 1933.79 73.20 o 11 7 1 658.65 687.96 47.57 o 13 7 1 520.63 489.24 33.94 o 15 7 1 61.43 75.16 20.88 o 17 7 1 355.72 409.16 34.15 o 19 7 1 369.10 409.29 62.96 o 21 7 1 1013.43 1070.51 115.13 o -18 8 1 44.61 22.41 40.37 o -16 8 1 1.99 -27.89 27.89 o -14 8 1 117.46 134.26 47.38 o -12 8 1 44.53 74.65 31.21 o -10 8 1 54.92 10.49 26.43 o -8 8 1 204.80 143.51 35.74 o -6 8 1 4.43 -16.70 31.47 o -4 8 1 165.71 166.84 69.02 o -2 8 1 343.26 314.63 54.61 o 0 8 1 236.33 295.81 56.88 o 2 8 1 9.76 -24.76 32.01 o 4 8 1 0.13 -11.53 21.49 o 6 8 1 1.05 6.75 23.23 o 8 8 1 76.97 60.35 26.31 o 10 8 1 379.10 320.65 45.58 o 12 8 1 1.09 -15.33 22.22 o 14 8 1 22.86 23.19 27.24 o 16 8 1 6.51 11.22 27.83 o 18 8 1 49.97 36.95 29.25 o -13 9 1 68.82 43.28 53.03 o -11 9 1 259.61 194.84 68.08 o -9 9 1 431.24 335.45 77.15 o -7 9 1 311.95 270.27 110.93 o -5 9 1 64.24 56.45 61.07 o -3 9 1 0.47 -13.17 51.66 o 1 9 1 560.02 546.72 101.27 o 3 9 1 241.43 247.89 76.81 o 5 9 1 123.19 84.18 42.41 o 7 9 1 111.85 42.91 81.17 o 9 9 1 133.64 165.76 62.61 o 11 9 1 202.69 255.12 52.60 o -36 0 2 821.93 799.77 107.94 o -34 0 2 206.64 164.05 37.16 o -32 0 2 3095.41 2884.90 98.63 o -30 0 2 78.17 80.46 28.27 o -28 0 2 421.49 529.01 50.31 o -26 0 2 4.34 -21.79 21.79 o -24 0 2 7516.63 7032.71 178.47 o -22 0 2 0.41 21.71 21.49 o -20 0 2 2835.31 2775.39 92.07 o -18 0 2 17260.41 19481.26 227.88 o -16 0 2 35298.93 36853.09 368.51 o -14 0 2 649.72 816.22 21.34 o -12 0 2 10483.62 10203.72 112.89 o -10 0 2 9857.94 10165.54 110.03 o -8 0 2 1199.68 1034.54 18.38 o -6 0 2 6437.77 6290.60 59.55 o -4 0 2 156545.13 150387.09 1343.10 o -2 0 2 3471.38 3332.44 34.47 o 0 0 2 7.08 19.67 4.87 o 2 0 2 1348.61 1352.19 19.19 o 4 0 2 29000.77 31298.94 249.25 o 6 0 2 27482.29 30362.60 257.12 o 8 0 2 73421.35 81065.10 1117.35 o 10 0 2 67046.04 77053.05 1066.40 o 12 0 2 10878.80 12054.10 346.57 o 14 0 2 1357.06 1576.17 94.94 o 16 0 2 12839.64 14406.21 422.70 o 18 0 2 5528.77 5966.70 230.51 o 20 0 2 899.56 1010.46 65.52 o 22 0 2 1979.96 2182.29 94.80 o 24 0 2 6740.61 7266.04 410.64 o 26 0 2 2755.55 3188.76 103.43 o 28 0 2 183.55 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