#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:22:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181011 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/91/2209115.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_2209115_Fobs loop_ _publ_author_name 'Rohde, Alexander' 'Urland, Werner' _publ_section_title ; catena-Poly[trimethylammonium [[diaquabis(dichloroacetato-\k^2^O,O')gadolinium(III)]-di-\m-dichloroacetato-\k^4^O:O'] dichloroacetate] ; _journal_coeditor_code BT2096 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1445 _journal_page_last m1447 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.745 _cell_angle_gamma 90.000 _cell_length_a 9.4014 _cell_length_b 16.5616 _cell_length_c 16.8679 _exptl_crystal_F_000 1484.00 _reflns_d_resolution_high 0.8102 _cod_data_source_file bt2096Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' GdDCE-TriMA P21_n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.99 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 1 1 0 1214.39 1358.83 88.90 o 2 1 0 3027.41 3101.04 118.40 o 3 1 0 11487.41 10457.12 607.20 o 4 1 0 37.00 18.96 111.69 o 0 2 0 99290.05 71583.09 1490.62 o 1 2 0 1471.54 1452.01 69.35 o 2 2 0 165643.64 140412.63 3335.88 o 3 2 0 2133.09 1995.44 79.09 o 4 2 0 29197.30 25890.95 1178.92 o 5 2 0 64.85 20.48 99.48 o 6 2 0 5404.14 5743.34 639.48 o 1 3 0 2175.54 1979.76 64.78 o 2 3 0 225.69 280.86 59.28 o 3 3 0 8615.64 7952.45 162.83 o 4 3 0 4485.68 5013.50 142.35 o 5 3 0 2084.62 2067.49 92.00 o 6 3 0 148.95 124.99 84.77 o 7 3 0 1785.62 1894.05 186.46 o 0 4 0 162221.75 128823.16 2802.94 o 1 4 0 4408.72 3682.67 66.68 o 2 4 0 65260.39 59401.23 785.13 o 3 4 0 4282.33 4129.76 105.38 o 4 4 0 19155.35 20244.54 473.69 o 5 4 0 8.16 0.35 67.61 o 6 4 0 16856.25 17462.99 715.23 o 7 4 0 1051.82 1219.91 121.22 o 8 4 0 6100.19 6714.89 705.91 o 1 5 0 14234.78 12870.03 96.42 o 2 5 0 182.57 159.45 49.10 o 3 5 0 21248.42 19731.26 409.60 o 4 5 0 1048.32 1033.86 55.52 o 5 5 0 3455.53 3055.38 98.77 o 6 5 0 1934.39 1830.89 76.79 o 7 5 0 455.82 437.60 82.11 o 8 5 0 440.24 479.60 121.16 o 0 6 0 56648.96 46708.58 411.36 o 1 6 0 1319.97 1254.91 53.30 o 2 6 0 59495.11 51975.01 516.69 o 3 6 0 2559.91 2184.23 60.16 o 4 6 0 32838.77 31898.47 777.88 o 5 6 0 21.71 102.22 62.99 o 6 6 0 7989.28 7919.57 256.28 o 7 6 0 700.03 620.21 75.16 o 8 6 0 5187.02 4998.35 227.90 o 9 6 0 175.21 181.89 139.98 o 1 7 0 6905.12 6680.75 66.46 o 2 7 0 167.30 195.53 57.20 o 3 7 0 17414.83 17614.85 264.88 o 4 7 0 92.64 77.71 49.32 o 5 7 0 903.22 963.37 67.21 o 6 7 0 14.81 88.32 72.21 o 7 7 0 186.97 109.69 65.91 o 8 7 0 296.02 218.94 94.72 o 9 7 0 598.03 552.04 144.21 o 10 7 0 92.32 143.38 205.83 o 0 8 0 25460.27 25681.03 190.33 o 1 8 0 3102.77 2929.63 56.42 o 2 8 0 33992.80 32862.36 238.24 o 3 8 0 976.41 836.52 52.13 o 4 8 0 10919.64 10315.96 203.95 o 5 8 0 1820.86 1776.56 66.58 o 6 8 0 4669.87 4243.31 131.06 o 7 8 0 20.15 1.89 68.25 o 8 8 0 4503.85 4451.00 170.03 o 9 8 0 310.91 298.43 94.57 o 10 8 0 1365.29 1362.90 166.12 o 1 9 0 2243.70 2300.78 58.34 o 2 9 0 673.11 704.50 50.01 o 3 9 0 662.61 641.80 46.91 o 4 9 0 4.34 11.69 50.79 o 5 9 0 751.84 614.69 55.34 o 6 9 0 358.87 344.41 61.91 o 7 9 0 1449.59 1342.11 71.59 o 8 9 0 5.09 47.13 82.76 o 9 9 0 302.97 308.70 105.85 o 10 9 0 265.63 317.35 168.07 o 0 10 0 15620.92 15578.49 189.74 o 1 10 0 6395.30 6396.78 80.89 o 2 10 0 14204.07 14254.28 112.74 o 3 10 0 3240.19 3365.07 64.67 o 4 10 0 6948.58 6584.74 93.97 o 5 10 0 869.97 872.58 65.34 o 6 10 0 4751.55 5029.78 106.79 o 7 10 0 1229.44 1363.34 86.99 o 8 10 0 2009.63 1926.35 84.40 o 9 10 0 152.52 136.21 96.31 o 10 10 0 1196.97 916.84 170.87 o 1 11 0 555.78 517.95 48.41 o 2 11 0 1622.87 1549.03 61.57 o 3 11 0 269.90 288.76 53.76 o 4 11 0 353.29 383.17 59.37 o 5 11 0 165.05 250.70 63.26 o 6 11 0 251.35 230.83 61.69 o 7 11 0 540.73 466.36 82.35 o 8 11 0 35.96 73.68 85.65 o 9 11 0 577.44 474.93 100.38 o 0 12 0 10802.39 11075.49 138.94 o 1 12 0 1674.27 1549.84 55.06 o 2 12 0 13226.85 12905.53 87.56 o 3 12 0 8050.14 8030.07 79.60 o 4 12 0 2983.98 3251.19 78.18 o 5 12 0 2434.72 2421.91 63.10 o 6 12 0 3218.76 2989.92 77.51 o 7 12 0 524.59 464.76 67.63 o 8 12 0 2103.41 2242.62 101.77 o 9 12 0 164.44 139.43 107.08 o 1 13 0 123.08 99.99 70.93 o 2 13 0 591.71 600.84 62.44 o 3 13 0 8.88 -58.58 63.33 o 4 13 0 590.05 565.02 57.05 o 5 13 0 859.00 875.97 79.30 o 6 13 0 27.52 -25.41 73.38 o 7 13 0 264.73 250.25 93.55 o 8 13 0 220.96 231.38 78.77 o 0 14 0 13794.09 14362.16 290.90 o 1 14 0 4999.93 5476.52 79.75 o 2 14 0 1434.94 1373.67 65.93 o 3 14 0 636.54 600.17 53.30 o 4 14 0 2681.00 2571.56 74.06 o 5 14 0 1333.34 1251.13 79.93 o 6 14 0 2560.84 2450.58 75.40 o 7 14 0 678.06 741.45 82.96 o 8 14 0 878.24 693.05 109.37 o 1 15 0 0.63 24.91 56.52 o 2 15 0 42.86 44.20 55.88 o 3 15 0 128.82 237.54 67.66 o 4 15 0 32.40 -3.04 57.45 o 5 15 0 162.33 204.77 58.85 o 6 15 0 101.09 92.56 78.01 o 7 15 0 22.85 -46.74 91.01 o 0 16 0 476.15 592.53 116.44 o 1 16 0 2913.38 2823.28 69.32 o 2 16 0 2969.91 2787.93 69.83 o 3 16 0 2413.86 2454.40 74.13 o 4 16 0 1258.47 1299.48 76.41 o 5 16 0 979.05 1111.75 80.12 o 6 16 0 765.88 714.01 86.50 o 7 16 0 441.88 360.80 100.48 o 1 17 0 0.22 -5.03 57.90 o 2 17 0 77.75 48.26 61.39 o 3 17 0 4.01 20.85 63.61 o 4 17 0 429.11 498.33 78.50 o 5 17 0 7.38 2.72 74.43 o 6 17 0 62.13 -3.20 95.53 o 0 18 0 1963.19 2028.00 117.95 o 1 18 0 2013.81 1970.08 72.83 o 2 18 0 559.70 613.37 75.22 o 3 18 0 932.62 973.87 80.09 o 4 18 0 881.05 794.25 86.88 o 5 18 0 977.89 770.51 98.40 o 1 19 0 1.95 14.09 77.14 o 2 19 0 86.44 134.28 84.95 o 3 19 0 42.78 7.03 89.14 o 4 19 0 9.99 133.27 149.63 o 0 20 0 43.18 36.42 106.28 o 1 20 0 672.83 501.11 97.68 o 2 20 0 713.36 590.76 127.70 o -1 0 1 1668.06 1479.75 170.62 o 1 0 1 3467.66 3658.91 159.85 o 3 0 1 2049.96 1770.96 120.85 o 5 0 1 440.92 340.59 157.77 o -4 1 1 12862.71 14095.47 2176.74 o -3 1 1 690.14 909.85 106.78 o -2 1 1 28094.44 26787.94 1154.85 o -1 1 1 855.80 854.49 74.65 o 1 1 1 959.15 1045.86 72.27 o 2 1 1 39571.32 37176.88 1732.55 o 3 1 1 3868.36 3457.30 113.45 o 4 1 1 41699.50 37566.63 1492.32 o 5 1 1 1225.89 1047.75 96.48 o 6 1 1 14140.86 18659.26 2344.84 o -5 2 1 234.41 125.25 112.88 o -4 2 1 10755.72 11201.05 504.88 o -3 2 1 1149.06 909.04 73.74 o -2 2 1 15754.18 15193.39 315.76 o -1 2 1 1853.79 1734.61 74.84 o 0 2 1 117.72 85.23 58.40 o 1 2 1 741.88 781.19 57.85 o 2 2 1 18204.58 16777.99 586.34 o 3 2 1 4623.31 4865.86 191.41 o 4 2 1 10546.59 10091.24 367.78 o 5 2 1 4428.51 4296.16 157.81 o 6 2 1 276.40 354.92 102.46 o -7 3 1 1076.07 1367.25 301.17 o -6 3 1 23340.97 25507.21 1890.23 o -5 3 1 258.43 268.78 68.87 o -4 3 1 36027.54 35833.06 1071.77 o -3 3 1 15412.82 13955.42 246.45 o -2 3 1 7287.13 8079.59 145.45 o -1 3 1 827.33 759.74 58.72 o 0 3 1 27940.01 25167.11 741.79 o 1 3 1 1914.31 1867.57 66.87 o 2 3 1 73270.58 62379.16 2046.55 o 3 3 1 1344.29 1317.86 66.32 o 4 3 1 12755.63 12188.58 388.35 o 5 3 1 814.87 920.69 69.01 o 6 3 1 31552.31 31622.35 1169.92 o 7 3 1 772.80 733.23 145.27 o -7 4 1 121.64 139.56 123.35 o -6 4 1 1059.52 1077.16 82.51 o -5 4 1 2801.23 2644.76 110.52 o -4 4 1 5059.56 4873.75 142.27 o -3 4 1 9.52 80.30 45.17 o -2 4 1 76.04 128.83 48.68 o -1 4 1 532.83 410.48 51.63 o 0 4 1 7823.59 8573.21 236.12 o 1 4 1 14875.14 14905.24 344.24 o 2 4 1 37.49 29.77 44.06 o 3 4 1 1285.76 901.11 51.20 o 4 4 1 1.46 10.01 54.03 o 5 4 1 3874.17 4152.10 127.60 o 6 4 1 469.12 593.87 72.00 o 7 4 1 2116.40 2021.17 98.93 o 8 4 1 655.00 819.55 141.12 o -8 5 1 8883.89 10106.39 708.01 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11 1 9029.74 8923.24 127.62 o 3 11 1 3411.68 3605.99 59.94 o 4 11 1 5732.57 6150.49 82.90 o 5 11 1 2001.88 2012.73 67.14 o 6 11 1 7931.40 8127.81 184.65 o 7 11 1 2082.97 2014.28 80.50 o 8 11 1 1978.47 1985.02 91.65 o 9 11 1 207.18 215.19 84.91 o -9 12 1 148.62 155.29 108.80 o -8 12 1 132.09 172.84 81.18 o -7 12 1 30.10 -40.58 72.38 o -6 12 1 461.84 412.72 79.81 o -5 12 1 226.76 269.28 57.35 o -4 12 1 92.74 50.73 66.16 o -3 12 1 31.25 53.94 58.78 o -2 12 1 224.90 207.44 50.26 o -1 12 1 9.03 -15.00 50.10 o 0 12 1 459.12 359.62 43.24 o 1 12 1 137.51 107.25 47.59 o 2 12 1 825.90 765.87 55.83 o 3 12 1 199.62 151.70 64.02 o 4 12 1 103.54 146.79 71.60 o 5 12 1 171.52 182.69 62.85 o 6 12 1 1726.39 1798.38 71.78 o 7 12 1 589.40 561.16 67.87 o 8 12 1 346.25 418.45 87.54 o 9 12 1 517.55 553.58 108.36 o -8 13 1 1423.69 1422.49 94.62 o -7 13 1 854.67 925.02 93.65 o -6 13 1 3431.31 3529.80 84.26 o -5 13 1 1154.20 1241.76 80.12 o -4 13 1 3097.62 3444.36 69.68 o -3 13 1 3169.54 3412.40 71.69 o -2 13 1 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