#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/19/2201915.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_2201915_Fobs loop_ _publ_author_name 'Barnes, John C.' _publ_section_title ; Ethylenediammonium bis(2-carboxylato-3,4,5,6-tetrahydro-2,6,6-trimethyl-2H-pyran-5-carboxylic acid) dihydrate [ethylenediammonium bis(hydrogen cineolate) dihydrate] ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o731 _journal_page_last o733 _journal_volume 59 _journal_year 2003 _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 102.938 _cell_angle_gamma 90.000 _cell_length_a 26.5948 _cell_length_b 7.9327 _cell_length_c 12.8480 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file cm6039IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ethylene diammonium cineolate monohydrate src303' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.65 _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 6 0 0 34856.97 27977.46 2278.45 o 8 0 0 1712.00 1739.01 71.10 o 10 0 0 54.46 47.48 16.07 o 12 0 0 12266.25 13721.56 403.37 o 14 0 0 6833.81 7347.22 232.93 o 16 0 0 14914.76 15953.03 981.17 o 18 0 0 958.12 972.38 71.71 o 20 0 0 82.27 34.84 41.28 o 22 0 0 296.42 258.47 64.20 o 24 0 0 522.53 496.48 65.30 o 26 0 0 1359.30 1321.30 173.60 o 28 0 0 46.75 38.30 76.60 o 30 0 0 876.23 953.38 185.21 o 32 0 0 60.73 14.13 157.59 o 3 1 0 12310.71 10018.20 815.39 o 5 1 0 2291.96 2051.35 55.26 o 7 1 0 7183.94 6780.91 148.38 o 9 1 0 9342.21 9836.28 233.43 o 11 1 0 1914.57 1831.31 43.41 o 13 1 0 13174.11 15371.27 414.91 o 15 1 0 43.26 75.40 18.97 o 17 1 0 3149.02 3550.65 169.47 o 19 1 0 560.37 548.99 36.49 o 21 1 0 565.15 550.35 40.58 o 23 1 0 12.23 -12.46 32.74 o 25 1 0 174.56 242.29 45.52 o 27 1 0 446.51 254.28 97.63 o 29 1 0 37.73 -42.14 81.93 o 31 1 0 786.98 683.84 130.28 o 33 1 0 1.57 -72.56 72.56 o 0 2 0 21459.26 19270.17 1206.09 o 2 2 0 404.93 419.90 20.42 o 4 2 0 17965.57 18568.61 469.28 o 6 2 0 37797.15 39773.80 1118.77 o 8 2 0 420.90 469.15 17.99 o 10 2 0 4111.23 4431.63 95.29 o 12 2 0 277.73 281.35 18.91 o 14 2 0 110.63 70.26 17.74 o 16 2 0 696.75 751.95 34.20 o 18 2 0 0.48 -14.16 19.69 o 20 2 0 656.85 636.47 42.21 o 22 2 0 2539.06 2802.12 119.26 o 24 2 0 1795.36 1834.22 93.43 o 26 2 0 448.64 407.67 66.48 o 28 2 0 353.33 335.03 118.04 o 30 2 0 0.02 49.84 64.67 o 32 2 0 257.80 161.67 101.71 o 1 3 0 1887.26 1829.49 154.15 o 3 3 0 4837.34 5355.81 205.00 o 5 3 0 2681.07 2622.36 75.67 o 7 3 0 2005.14 2268.96 61.29 o 9 3 0 6847.26 7927.10 238.50 o 11 3 0 2.89 0.89 13.43 o 13 3 0 145.24 134.12 16.67 o 15 3 0 371.01 354.27 29.60 o 17 3 0 355.74 324.83 24.96 o 19 3 0 1140.63 1216.37 60.74 o 21 3 0 23.03 66.97 29.55 o 23 3 0 234.13 202.65 32.48 o 25 3 0 255.55 230.68 43.20 o 27 3 0 29.84 41.11 50.70 o 29 3 0 68.88 106.99 83.01 o 31 3 0 10.17 -53.55 120.08 o 0 4 0 746.75 1008.92 98.26 o 2 4 0 6985.16 7658.89 416.11 o 4 4 0 1834.89 2016.40 142.99 o 6 4 0 5598.00 6148.05 232.41 o 8 4 0 1029.66 1064.21 32.15 o 10 4 0 512.95 550.28 30.70 o 12 4 0 1321.62 1489.50 49.78 o 14 4 0 2238.56 2198.92 75.48 o 16 4 0 77.34 70.63 17.05 o 18 4 0 4728.32 4875.64 207.99 o 20 4 0 159.17 155.24 36.99 o 22 4 0 1413.06 1370.68 78.15 o 24 4 0 59.37 42.76 44.77 o 26 4 0 210.28 170.49 70.22 o 28 4 0 123.65 52.75 73.65 o 30 4 0 24.02 -10.67 110.19 o 1 5 0 99.72 93.89 8.59 o 3 5 0 3456.32 4133.75 357.72 o 5 5 0 1805.17 1838.91 95.17 o 7 5 0 1265.40 1465.08 94.18 o 9 5 0 183.04 113.95 46.77 o 11 5 0 288.95 259.44 15.28 o 13 5 0 2847.26 2993.37 119.37 o 15 5 0 117.78 98.20 17.86 o 17 5 0 3514.05 3709.04 150.62 o 19 5 0 511.79 445.17 38.25 o 21 5 0 0.59 -14.20 62.14 o 23 5 0 1025.00 874.08 61.36 o 25 5 0 117.89 140.62 134.67 o 27 5 0 104.94 74.71 110.50 o 29 5 0 212.03 225.08 124.94 o 0 6 0 441.81 440.67 48.50 o 2 6 0 183.20 184.50 51.80 o 4 6 0 35.29 39.10 13.71 o 6 6 0 2.22 26.15 21.40 o 8 6 0 4.83 6.92 26.51 o 10 6 0 3.40 10.36 35.16 o 12 6 0 136.29 170.74 44.73 o 14 6 0 114.15 77.46 38.88 o 16 6 0 2.02 4.57 13.84 o 18 6 0 310.31 275.15 29.83 o 20 6 0 2.59 -4.56 27.59 o 22 6 0 26.92 72.02 56.56 o 24 6 0 6.62 -10.67 85.70 o 26 6 0 36.31 50.23 96.69 o 1 7 0 1569.72 1650.33 129.65 o 3 7 0 285.49 242.66 35.16 o 5 7 0 21.28 25.40 21.40 o 7 7 0 333.74 266.14 38.76 o 9 7 0 483.73 556.90 63.41 o 11 7 0 1082.33 975.94 80.22 o 13 7 0 9.39 -10.75 26.76 o 15 7 0 194.50 239.63 59.08 o 17 7 0 200.39 157.83 55.14 o 19 7 0 8.08 -49.91 67.81 o 21 7 0 47.97 96.69 111.13 o 23 7 0 4.20 17.89 133.10 o 4 8 0 245.93 244.71 31.94 o 6 8 0 105.53 134.55 28.73 o 8 8 0 3.40 -21.38 27.38 o 10 8 0 1.87 -6.91 49.29 o 12 8 0 121.69 127.14 56.51 o 14 8 0 33.18 28.25 53.37 o 16 8 0 61.68 64.04 71.26 o 18 8 0 82.00 32.33 75.34 o 20 8 0 31.45 -57.45 111.44 o 5 9 0 64.86 67.81 32.33 o 7 9 0 545.61 513.58 73.77 o 9 9 0 66.59 73.77 45.52 o 11 9 0 98.70 172.34 70.32 o 13 9 0 83.56 98.89 49.60 o 15 9 0 18.44 32.02 60.27 o -33 1 1 762.25 908.94 95.97 o -31 1 1 12.06 -5.02 72.87 o -29 1 1 152.27 218.85 70.33 o -27 1 1 94.99 131.55 90.72 o -25 1 1 318.55 279.22 41.33 o -23 1 1 10.49 50.02 32.73 o -21 1 1 3.78 -0.85 25.65 o -19 1 1 3485.68 3763.09 118.71 o -17 1 1 47.90 37.49 18.43 o -15 1 1 241.07 188.77 24.06 o -13 1 1 462.51 428.68 21.28 o -11 1 1 1116.57 1248.42 51.61 o -9 1 1 2.80 2.61 8.38 o -7 1 1 334.26 296.96 16.49 o -5 1 1 21277.04 21818.01 504.72 o -3 1 1 6351.21 5970.27 334.44 o -1 1 1 13209.67 11820.78 442.87 o 1 1 1 19145.25 16526.50 600.59 o 3 1 1 4512.05 3952.33 97.15 o 5 1 1 7107.80 6755.90 173.54 o 7 1 1 680.19 578.79 26.14 o 9 1 1 9080.15 9444.90 220.91 o 11 1 1 444.17 535.86 119.60 o 13 1 1 101.79 131.67 16.93 o 15 1 1 3404.61 3735.17 108.65 o 17 1 1 1302.52 1237.74 63.62 o 19 1 1 53.73 22.29 22.94 o 21 1 1 127.85 169.42 33.91 o 23 1 1 14.94 26.21 25.61 o 25 1 1 123.11 143.38 49.36 o 27 1 1 0.45 2.20 50.93 o 29 1 1 737.02 764.19 102.17 o 31 1 1 2.94 -64.60 64.60 o -32 2 1 37.39 11.22 160.10 o -30 2 1 294.74 296.52 83.11 o -28 2 1 225.47 312.63 78.96 o -26 2 1 29.79 1.63 46.73 o -24 2 1 16.16 16.11 28.73 o -22 2 1 631.51 676.95 50.61 o -20 2 1 5799.48 6388.10 232.00 o -18 2 1 2171.43 2240.71 76.95 o -16 2 1 1645.99 1673.88 56.86 o -14 2 1 2559.85 2586.02 144.36 o -12 2 1 20.86 22.78 10.15 o -10 2 1 5998.08 6533.97 236.04 o -8 2 1 90.82 78.37 9.98 o -6 2 1 12106.24 12853.96 511.08 o -4 2 1 5904.08 6066.42 221.12 o -2 2 1 7988.36 7746.20 495.34 o 0 2 1 1.42 4.82 3.90 o 2 2 1 3912.18 3201.62 743.84 o 4 2 1 4267.64 4047.06 136.84 o 6 2 1 3564.53 3500.92 92.96 o 8 2 1 2352.76 2429.34 76.25 o 10 2 1 96.66 100.40 13.14 o 12 2 1 1062.01 1064.65 67.37 o 14 2 1 1817.80 1904.96 55.88 o 16 2 1 2726.47 2936.05 90.55 o 18 2 1 401.47 417.32 34.81 o 20 2 1 202.94 199.07 31.65 o 22 2 1 1101.87 1073.39 67.38 o 24 2 1 110.17 76.62 34.79 o 26 2 1 112.91 119.57 55.56 o 28 2 1 111.42 104.50 62.91 o 30 2 1 582.51 703.29 95.92 o 32 2 1 50.60 -12.60 95.00 o -31 3 1 513.26 444.49 95.90 o -29 3 1 285.01 269.66 76.28 o -27 3 1 222.92 183.62 54.53 o -25 3 1 98.98 110.89 35.12 o -23 3 1 867.80 918.18 54.87 o -21 3 1 306.16 282.97 38.21 o -19 3 1 435.94 394.67 35.32 o -17 3 1 0.11 -12.98 18.21 o -15 3 1 165.06 126.38 15.27 o -13 3 1 2986.57 3169.34 106.77 o -11 3 1 51.94 72.50 12.04 o -9 3 1 1902.98 2093.12 69.77 o -7 3 1 1862.10 1874.37 57.49 o -5 3 1 2794.99 3099.36 124.69 o -3 3 1 4309.13 4678.52 181.48 o -1 3 1 7377.07 2074.79 3774.61 o 1 3 1 1394.51 1512.87 53.74 o 3 3 1 0.70 -1.98 12.09 o 5 3 1 320.17 300.05 19.10 o 7 3 1 743.46 637.87 32.18 o 9 3 1 2245.90 2327.73 67.17 o 11 3 1 9160.46 9684.48 226.59 o 13 3 1 811.25 788.08 54.55 o 15 3 1 266.83 259.99 28.03 o 17 3 1 14.23 36.75 20.76 o 19 3 1 86.25 61.49 23.22 o 21 3 1 88.95 105.46 34.07 o 23 3 1 96.58 143.93 43.47 o 25 3 1 244.22 231.39 54.41 o 27 3 1 43.60 46.21 68.23 o 29 3 1 36.46 14.13 57.27 o 31 3 1 135.66 202.89 123.84 o -30 4 1 48.16 7.22 106.42 o -28 4 1 187.24 232.93 116.47 o -26 4 1 118.82 101.16 69.71 o -24 4 1 21.37 48.37 36.86 o -22 4 1 3151.63 3203.77 128.76 o -20 4 1 5900.20 6436.36 234.87 o -18 4 1 2075.21 2049.47 118.49 o -16 4 1 8291.63 9275.75 297.36 o -14 4 1 270.11 283.29 25.56 o -12 4 1 659.78 627.84 28.04 o -10 4 1 1733.71 1938.37 57.38 o -8 4 1 1234.21 1282.20 55.01 o -6 4 1 1410.72 1648.83 85.64 o -4 4 1 16335.99 18171.23 510.76 o -2 4 1 3476.57 3483.58 217.55 o 0 4 1 8134.84 7153.09 2258.39 o 2 4 1 11.44 19.50 13.09 o 4 4 1 302.54 263.18 22.15 o 6 4 1 2598.15 2568.69 121.77 o 8 4 1 1555.00 1683.96 52.63 o 10 4 1 6012.40 6586.67 241.89 o 12 4 1 1013.43 1047.86 45.55 o 14 4 1 532.90 552.85 30.20 o 16 4 1 1879.68 1876.99 79.41 o 18 4 1 3804.61 3833.26 355.47 o 20 4 1 100.57 78.22 30.08 o 22 4 1 590.94 550.92 56.52 o 24 4 1 9.36 55.54 84.87 o 26 4 1 1174.56 1183.12 113.51 o 28 4 1 316.62 359.83 81.48 o 30 4 1 232.23 355.36 142.21 o -29 5 1 409.00 555.02 170.77 o -27 5 1 14.50 46.15 95.75 o -25 5 1 46.98 26.26 67.01 o -23 5 1 168.35 149.15 31.27 o -21 5 1 24.88 23.58 25.71 o -19 5 1 48.05 65.40 26.06 o -17 5 1 1850.25 1967.35 92.52 o -15 5 1 708.71 759.86 46.61 o -13 5 1 6725.69 6780.45 250.66 o -11 5 1 3.39 11.39 15.18 o -9 5 1 171.18 185.08 27.39 o -7 5 1 1307.66 1503.92 66.88 o -5 5 1 140.07 104.31 17.07 o -3 5 1 55.10 73.77 23.54 o -1 5 1 265.84 254.42 17.40 o 1 5 1 1.28 -1.77 18.84 o 3 5 1 4236.69 4524.57 259.61 o 5 5 1 53.92 83.85 20.49 o 7 5 1 38.00 12.65 18.25 o 9 5 1 1082.43 1129.85 62.74 o 11 5 1 963.39 1039.24 56.09 o 13 5 1 436.97 511.94 33.12 o 15 5 1 3.15 21.57 18.31 o 17 5 1 133.80 144.37 20.24 o 19 5 1 186.27 150.27 46.26 o 21 5 1 0.03 -26.69 26.69 o 23 5 1 1031.63 900.27 83.52 o 25 5 1 34.82 32.02 103.28 o 27 5 1 208.14 228.85 114.27 o -24 6 1 4.12 -53.50 80.84 o -22 6 1 584.43 471.98 53.69 o -20 6 1 223.25 208.37 27.67 o -18 6 1 8.73 -6.55 19.07 o -16 6 1 1382.51 1460.77 77.49 o -14 6 1 1573.54 1374.83 59.50 o -12 6 1 420.70 451.42 76.91 o -10 6 1 1834.90 2018.77 170.62 o -8 6 1 2954.35 3162.17 215.67 o -6 6 1 12.73 -6.59 20.09 o -4 6 1 172.46 155.05 21.64 o -2 6 1 2146.72 2464.60 140.79 o 0 6 1 247.04 261.61 23.07 o 2 6 1 4648.69 3754.32 579.82 o 4 6 1 359.31 375.05 27.84 o 6 6 1 43.15 33.82 22.79 o 8 6 1 118.34 160.84 27.74 o 10 6 1 168.54 185.75 39.86 o 12 6 1 4983.88 5431.20 300.25 o 14 6 1 264.97 270.76 15.46 o 16 6 1 298.25 217.49 24.42 o 18 6 1 258.00 285.11 38.64 o 20 6 1 58.02 54.92 30.34 o 22 6 1 1177.40 1142.05 107.59 o 24 6 1 809.23 913.52 187.10 o 26 6 1 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1 868.86 830.07 58.44 o 8 8 1 260.57 278.83 36.03 o 10 8 1 5.30 -14.13 35.47 o 12 8 1 4.32 -3.45 64.04 o 14 8 1 451.22 364.46 82.25 o 16 8 1 270.82 384.24 107.68 o 18 8 1 78.49 129.96 82.88 o 20 8 1 17.04 -50.86 79.74 o -15 9 1 12.34 6.91 77.54 o -13 9 1 41.45 -24.49 66.87 o -11 9 1 82.68 94.49 45.52 o -9 9 1 2.07 21.03 41.75 o -7 9 1 922.39 909.12 118.98 o -5 9 1 35.27 53.68 21.35 o 5 9 1 12.48 35.79 32.33 o 7 9 1 6.11 -42.38 42.38 o 9 9 1 885.06 795.80 112.70 o 13 9 1 7.44 14.13 46.15 o 15 9 1 27.94 -21.35 67.81 o -34 0 2 1633.50 1707.74 290.06 o -32 0 2 0.68 -35.16 109.25 o -30 0 2 695.77 666.14 129.65 o -28 0 2 886.55 858.89 132.79 o -26 0 2 359.02 317.53 127.61 o -24 0 2 4840.76 5373.70 473.55 o -22 0 2 2.31 -38.03 38.03 o -20 0 2 3359.95 3507.28 199.37 o -18 0 2 1795.09 2005.18 132.32 o -16 0 2 156.03 233.11 30.88 o -14 0 2 1858.49 1868.47 162.61 o -12 0 2 500.35 637.46 46.30 o -10 0 2 33.71 27.81 20.20 o -8 0 2 181.79 232.72 20.07 o -6 0 2 2991.57 3082.96 113.01 o -4 0 2 29968.85 28261.76 774.52 o -2 0 2 73.56 67.48 11.93 o 0 0 2 1049.95 908.47 37.55 o 2 0 2 28212.17 22856.10 738.53 o 4 0 2 13443.29 12864.97 388.53 o 6 0 2 37672.50 35737.01 1586.25 o 8 0 2 3371.27 3725.67 129.11 o 10 0 2 62826.65 67134.59 2140.01 o 12 0 2 309.04 258.36 48.34 o 14 0 2 3743.52 3989.51 146.25 o 16 0 2 1673.86 1917.13 98.57 o 18 0 2 24.82 38.35 31.89 o 20 0 2 863.40 993.80 92.14 o 22 0 2 280.72 250.46 51.15 o 24 0 2 2058.04 2034.72 148.43 o 26 0 2 1223.80 1153.04 142.21 o 28 0 2 319.97 288.18 124.94 o 30 0 2 610.92 668.03 132.48 o 32 0 2 146.89 163.87 115.21 o -33 1 2 591.96 429.68 80.45 o -31 1 2 756.21 815.72 100.59 o -29 1 2 268.15 207.72 89.63 o -27 1 2 465.33 482.50 83.39 o -25 1 2 2433.48 2278.35 108.09 o -23 1 2 588.65 526.87 32.65 o -21 1 2 2265.26 2248.76 93.75 o -19 1 2 10.03 17.46 23.20 o -17 1 2 1635.06 1742.49 67.51 o -15 1 2 17.32 -12.34 19.87 o -13 1 2 304.56 411.76 25.29 o -11 1 2 221.45 236.09 18.90 o -9 1 2 9082.49 9169.25 205.68 o -7 1 2 176.43 136.23 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