#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:57:48 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180931 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/11/2201176.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_2201176_Fobs loop_ _publ_author_name 'Angelov, Christo M.' 'van den Heever, Johan P.' 'McDonald, Robert' 'McEwan, Alexander J. B.' 'Mercer, John R.' _publ_section_title ; Anilinium 3-methyl-1,2-butadienyl-1,1-diphosphonate(1--) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o498 _journal_page_last o500 _journal_volume 58 _journal_year 2002 _space_group_IT_number 64 _symmetry_space_group_name_Hall '-C 2ac 2' _symmetry_space_group_name_H-M 'C m c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.9331 _cell_length_b 20.1876 _cell_length_c 14.7008 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.7993 _cod_data_source_file om60824sup2.hkl _cod_data_source_block 4 #BEGIN Tags that were not found in dictionaries: _shelx_title ' uni0201 in Cmca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 489.08 _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+1/2, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1, z+1/2' '-x+1/2, y+1, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y-1/2, -z-1/2' 'x, -y-1/2, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y, -z-1/2' 'x+1/2, -y, z-1/2' '-x+1/2, y+1/2, z' 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 0 344.10 233.41 51.27 o 6 0 0 91235.84 87693.77 3855.14 o 8 0 0 16842.36 15894.37 820.86 o 10 0 0 1470.60 1323.60 189.09 o 0 2 0 66221.73 62062.57 2678.35 o 2 2 0 50178.56 49419.02 1234.55 o 4 2 0 1942.98 1879.41 83.86 o 6 2 0 26797.34 25058.81 676.78 o 8 2 0 2150.32 2162.53 172.57 o 10 2 0 10614.22 9957.35 449.36 o 12 2 0 6299.00 6337.70 337.92 o 0 4 0 764.14 682.94 55.61 o 2 4 0 21036.89 20161.36 520.57 o 4 4 0 45366.32 45952.07 1438.16 o 6 4 0 145.82 55.04 47.39 o 8 4 0 1350.37 1363.01 101.06 o 10 4 0 1904.42 1707.12 150.21 o 12 4 0 135.56 169.21 117.94 o 0 6 0 73136.30 79460.73 3436.92 o 2 6 0 4768.82 4945.50 126.00 o 4 6 0 9.66 -6.00 35.37 o 6 6 0 475.58 305.50 88.44 o 8 6 0 2554.20 2244.61 166.22 o 10 6 0 859.06 861.68 100.59 o 12 6 0 221.32 358.31 121.84 o 0 8 0 92144.58 103901.80 4493.58 o 2 8 0 8005.73 7758.28 171.39 o 4 8 0 1931.98 1520.76 82.51 o 6 8 0 8418.05 8193.80 303.25 o 8 8 0 578.83 592.40 76.71 o 10 8 0 3545.80 3331.68 176.29 o 0 10 0 792.13 513.87 75.63 o 2 10 0 11716.53 11706.45 252.00 o 4 10 0 11304.87 11680.50 342.78 o 6 10 0 6632.58 6150.74 221.41 o 8 10 0 1789.16 1669.11 113.36 o 10 10 0 6796.70 6360.72 263.35 o 0 12 0 6953.85 7265.36 380.40 o 2 12 0 521.71 744.66 48.16 o 4 12 0 8465.09 7713.78 250.52 o 6 12 0 7715.73 7858.83 268.49 o 8 12 0 11.39 59.87 72.07 o 10 12 0 454.01 604.04 103.21 o 0 14 0 662.28 798.61 106.78 o 2 14 0 542.16 621.62 56.17 o 4 14 0 145.77 67.84 73.67 o 6 14 0 2529.72 2569.01 135.67 o 8 14 0 968.24 893.59 100.03 o 10 14 0 65.88 200.11 113.23 o 0 16 0 787.50 1038.32 204.66 o 2 16 0 1034.21 967.13 70.10 o 4 16 0 1352.06 1353.84 164.95 o 6 16 0 894.82 932.16 92.96 o 8 16 0 374.75 310.33 108.28 o 0 18 0 4.91 19.30 72.30 o 2 18 0 41.32 -12.11 51.28 o 4 18 0 1913.90 2041.24 121.64 o 6 18 0 776.65 819.97 111.47 o 8 18 0 18.49 84.49 87.26 o 0 20 0 37.64 -65.52 83.09 o 2 20 0 18.12 83.06 62.26 o 4 20 0 2525.00 2560.33 209.76 o 6 20 0 592.79 782.52 143.77 o 0 22 0 5.90 51.16 153.49 o 2 22 0 360.03 768.60 152.64 o 4 22 0 1126.00 1212.38 224.68 o 6 22 0 150.34 24.47 195.76 o 1 1 1 2463.85 2103.38 32.55 o 3 1 1 3011.59 3833.33 70.17 o 5 1 1 1256.58 1258.40 52.29 o 7 1 1 1023.63 1119.44 65.47 o 9 1 1 2851.30 2588.11 121.24 o 11 1 1 182.79 148.40 86.37 o 0 2 1 12888.57 14148.00 286.06 o 2 2 1 13044.41 13607.73 213.23 o 4 2 1 4411.76 4285.29 91.86 o 6 2 1 2601.22 2549.81 82.88 o 8 2 1 33.38 28.53 43.89 o 10 2 1 2103.38 1886.50 110.07 o 12 2 1 515.17 573.45 92.69 o 1 3 1 37593.09 39169.57 555.39 o 3 3 1 1924.72 1513.22 50.32 o 5 3 1 418.16 457.56 37.10 o 7 3 1 19075.54 18058.27 399.26 o 9 3 1 996.75 1051.35 82.17 o 11 3 1 622.96 515.68 80.06 o 0 4 1 52043.36 51277.31 1412.18 o 2 4 1 6771.45 7022.32 128.03 o 4 4 1 7705.47 7833.82 137.32 o 6 4 1 4770.77 4526.19 119.81 o 8 4 1 233.66 180.71 45.10 o 10 4 1 3507.67 3533.45 218.81 o 12 4 1 702.16 632.84 97.53 o 1 5 1 8230.22 7923.64 131.50 o 3 5 1 79.27 162.11 21.40 o 5 5 1 1257.00 1332.31 66.13 o 7 5 1 9766.65 8725.15 202.32 o 9 5 1 3753.71 3642.16 142.26 o 11 5 1 326.07 340.37 76.09 o 0 6 1 1873.41 2101.86 89.50 o 2 6 1 3109.16 2672.81 57.50 o 4 6 1 2409.16 2085.19 57.17 o 6 6 1 1897.34 2199.44 78.26 o 8 6 1 29.76 -41.46 41.46 o 10 6 1 1597.17 1601.13 86.67 o 12 6 1 401.01 473.68 119.44 o 1 7 1 161.33 272.80 21.97 o 3 7 1 4222.03 3710.12 81.02 o 5 7 1 651.90 759.30 45.36 o 7 7 1 137.28 166.56 41.23 o 9 7 1 1220.99 1053.73 69.67 o 11 7 1 701.27 762.98 80.30 o 0 8 1 5163.68 6240.21 222.47 o 2 8 1 1294.56 1389.45 41.49 o 4 8 1 7.16 51.94 29.03 o 6 8 1 56.62 54.53 34.92 o 8 8 1 36.78 7.13 42.93 o 10 8 1 46.56 42.63 53.74 o 1 9 1 1276.56 1330.75 42.87 o 3 9 1 860.80 945.73 38.64 o 5 9 1 249.77 230.69 36.94 o 7 9 1 1927.47 2000.36 87.62 o 9 9 1 426.03 301.81 55.57 o 11 9 1 936.20 1066.72 109.94 o 0 10 1 4435.29 4796.61 186.35 o 2 10 1 7161.49 7167.69 140.97 o 4 10 1 1562.87 1502.37 60.81 o 6 10 1 1223.49 1104.27 63.64 o 8 10 1 256.32 254.70 50.52 o 10 10 1 1270.87 1322.87 85.50 o 1 11 1 4496.06 4743.14 119.82 o 3 11 1 4736.00 4548.53 109.10 o 5 11 1 83.86 121.92 37.97 o 7 11 1 4184.71 4007.28 123.75 o 9 11 1 1444.47 1470.76 83.29 o 11 11 1 379.07 325.50 73.45 o 0 12 1 19031.57 20942.18 684.23 o 2 12 1 2017.54 2033.75 78.71 o 4 12 1 5266.03 5422.43 184.39 o 6 12 1 2794.53 2758.04 95.93 o 8 12 1 128.69 98.92 63.00 o 10 12 1 799.25 868.27 79.04 o 1 13 1 1720.82 1898.44 60.87 o 3 13 1 5908.09 5827.78 171.52 o 5 13 1 1230.70 1179.18 61.60 o 7 13 1 1867.30 1894.83 92.28 o 9 13 1 3526.95 3354.20 125.44 o 0 14 1 2216.40 2447.58 115.42 o 2 14 1 40.37 35.35 30.52 o 4 14 1 1.87 22.16 36.90 o 6 14 1 5187.24 5011.47 174.66 o 8 14 1 228.69 200.49 54.34 o 10 14 1 595.60 612.54 74.50 o 1 15 1 1683.05 1733.46 64.83 o 3 15 1 12136.81 11523.69 247.50 o 5 15 1 204.14 201.63 50.74 o 7 15 1 716.66 824.01 64.88 o 9 15 1 1158.47 1282.94 85.42 o 0 16 1 2485.17 2329.30 166.00 o 2 16 1 37.11 13.16 41.53 o 4 16 1 3237.92 3015.32 100.36 o 6 16 1 564.07 624.83 58.84 o 8 16 1 0.11 16.88 57.02 o 1 17 1 435.28 359.65 42.52 o 3 17 1 3572.37 3380.84 107.20 o 5 17 1 739.48 543.90 56.88 o 7 17 1 88.76 10.61 53.97 o 9 17 1 399.05 404.67 72.53 o 0 18 1 172.16 175.54 52.17 o 2 18 1 25.41 19.59 39.17 o 4 18 1 23.79 60.58 48.24 o 6 18 1 286.97 251.84 56.53 o 8 18 1 454.34 553.65 82.73 o 1 19 1 174.46 226.51 44.33 o 3 19 1 145.77 78.89 49.76 o 5 19 1 99.88 41.20 67.59 o 7 19 1 63.55 39.67 76.15 o 0 20 1 118.19 136.08 72.81 o 2 20 1 4.57 6.20 53.50 o 4 20 1 8.66 60.75 76.47 o 6 20 1 0.02 134.39 80.68 o 1 21 1 227.27 304.26 82.80 o 3 21 1 301.96 435.72 74.20 o 5 21 1 289.45 313.25 81.95 o 0 22 1 297.26 348.70 110.62 o 2 22 1 5.76 74.59 68.35 o 4 22 1 81.24 66.83 75.16 o 6 22 1 445.32 387.28 150.91 o 1 23 1 753.14 1199.62 136.46 o 3 23 1 1488.20 1487.87 183.21 o 5 23 1 503.75 417.71 251.04 o 0 24 1 582.55 1310.26 242.48 o 2 24 1 141.30 246.92 195.76 o 0 0 2 11526.63 12548.66 382.62 o 2 0 2 3365.17 3280.57 79.50 o 4 0 2 9276.32 11393.16 271.15 o 6 0 2 62.91 27.06 46.75 o 8 0 2 318.02 348.51 134.58 o 10 0 2 92.32 73.90 84.77 o 12 0 2 382.39 424.85 125.81 o 1 1 2 9416.39 10655.26 142.12 o 3 1 2 129216.61 130630.69 1839.01 o 5 1 2 0.79 4.74 25.81 o 7 1 2 14666.07 14077.18 322.51 o 9 1 2 20827.15 18750.93 481.59 o 11 1 2 14.60 -41.87 67.97 o 0 2 2 5409.60 5279.44 142.39 o 2 2 2 2428.30 2598.71 47.09 o 4 2 2 1592.95 1877.93 46.45 o 6 2 2 25.64 -17.18 31.57 o 8 2 2 24.81 66.90 45.87 o 10 2 2 10.29 125.98 63.29 o 12 2 2 184.25 282.91 121.69 o 1 3 2 36975.47 37388.50 531.71 o 3 3 2 9847.10 10074.08 193.23 o 5 3 2 8832.92 8632.79 156.85 o 7 3 2 10254.64 9433.48 275.48 o 9 3 2 3141.17 3035.83 119.11 o 11 3 2 459.44 447.47 76.49 o 0 4 2 47.81 53.94 22.95 o 2 4 2 274.32 276.35 22.21 o 4 4 2 3945.87 4068.54 81.48 o 6 4 2 680.27 689.30 43.71 o 8 4 2 267.17 342.06 51.82 o 10 4 2 331.53 199.06 59.29 o 12 4 2 6.94 -3.79 78.55 o 1 5 2 2908.73 2878.87 53.32 o 3 5 2 971.27 921.87 35.63 o 5 5 2 1011.22 1092.58 39.77 o 7 5 2 42.06 -2.95 37.77 o 9 5 2 150.90 138.54 51.70 o 11 5 2 18.64 -6.68 72.97 o 0 6 2 338.67 455.49 36.60 o 2 6 2 539.87 606.13 23.62 o 4 6 2 10157.47 10572.50 251.42 o 6 6 2 1311.14 1321.57 61.05 o 8 6 2 376.85 304.92 48.85 o 10 6 2 393.17 228.72 73.90 o 1 7 2 954.80 945.28 41.97 o 3 7 2 7217.47 6731.08 131.50 o 5 7 2 244.48 262.84 30.18 o 7 7 2 5667.79 5620.96 148.92 o 9 7 2 3195.38 3084.76 112.63 o 11 7 2 12.96 74.02 66.51 o 0 8 2 555.26 628.82 39.33 o 2 8 2 1629.10 1611.67 47.12 o 4 8 2 1685.21 1943.92 79.59 o 6 8 2 286.66 348.64 41.77 o 8 8 2 23.01 -32.69 43.50 o 10 8 2 4.09 55.99 53.62 o 1 9 2 30134.20 32243.47 536.24 o 3 9 2 5371.45 4971.88 106.22 o 5 9 2 2754.49 2727.48 86.84 o 7 9 2 13641.11 12493.47 273.89 o 9 9 2 1376.17 1648.63 85.66 o 11 9 2 215.93 105.82 63.43 o 0 10 2 454.26 346.24 37.92 o 2 10 2 330.05 409.23 30.50 o 4 10 2 991.97 946.03 79.09 o 6 10 2 590.01 498.76 48.20 o 8 10 2 178.79 264.97 49.65 o 10 10 2 378.30 315.09 62.40 o 1 11 2 1128.16 948.83 52.99 o 3 11 2 9504.46 9242.80 178.55 o 5 11 2 2590.23 2405.44 83.57 o 7 11 2 1743.78 1778.90 120.10 o 9 11 2 5164.47 5125.29 156.61 o 11 11 2 53.46 66.55 68.57 o 0 12 2 319.45 303.62 42.58 o 2 12 2 9.11 36.03 29.66 o 4 12 2 5314.59 4945.75 127.66 o 6 12 2 1966.47 1877.55 79.28 o 8 12 2 239.16 287.65 53.02 o 10 12 2 608.68 632.57 73.41 o 1 13 2 125.33 151.34 30.18 o 3 13 2 22363.15 21037.81 378.19 o 5 13 2 1421.59 1359.28 66.15 o 7 13 2 14.10 35.95 44.86 o 9 13 2 1109.84 1216.72 81.53 o 0 14 2 383.53 323.51 51.69 o 2 14 2 272.04 271.31 37.37 o 4 14 2 1858.70 1692.06 74.12 o 6 14 2 1627.04 1685.03 78.57 o 8 14 2 14.97 45.66 76.60 o 10 14 2 203.08 333.74 72.49 o 1 15 2 277.60 261.36 42.49 o 3 15 2 1045.40 1032.36 54.31 o 5 15 2 5552.87 5587.23 148.51 o 7 15 2 45.28 54.01 49.50 o 9 15 2 92.90 129.04 62.43 o 0 16 2 97.00 80.26 49.44 o 2 16 2 56.57 23.13 38.10 o 4 16 2 4.96 28.99 59.37 o 6 16 2 56.89 117.65 48.23 o 8 16 2 39.68 39.63 58.02 o 1 17 2 137.25 58.12 38.54 o 3 17 2 19.97 -36.47 38.59 o 5 17 2 710.93 768.75 77.76 o 7 17 2 4.10 -28.24 61.30 o 9 17 2 613.00 863.08 90.92 o 0 18 2 83.14 58.38 65.95 o 2 18 2 180.31 154.60 54.85 o 4 18 2 481.43 529.45 70.33 o 6 18 2 804.85 802.75 86.85 o 8 18 2 14.19 15.74 79.31 o 1 19 2 2062.04 1910.11 93.29 o 3 19 2 1430.71 1708.12 95.68 o 5 19 2 54.79 97.35 62.50 o 7 19 2 1079.90 1172.62 111.42 o 0 20 2 205.05 236.88 104.55 o 2 20 2 110.92 71.87 59.15 o 4 20 2 880.76 948.92 83.42 o 6 20 2 845.93 961.92 93.09 o 1 21 2 16.75 53.91 71.69 o 3 21 2 1630.32 1530.46 110.76 o 5 21 2 25.90 8.21 75.15 o 0 22 2 56.73 138.82 132.36 o 2 22 2 2.94 45.94 68.13 o 4 22 2 163.28 278.61 86.27 o 1 23 2 312.80 271.08 78.75 o 3 23 2 33.94 -44.32 85.73 o 0 24 2 13.80 43.09 117.57 o 2 24 2 112.39 117.05 147.66 o 1 25 2 42.61 415.99 206.88 o 1 1 3 6414.92 6744.87 99.02 o 3 1 3 1695.06 2030.38 43.87 o 5 1 3 275.98 313.11 26.45 o 7 1 3 611.24 608.29 52.21 o 9 1 3 2023.65 2002.75 97.50 o 11 1 3 328.40 294.54 77.87 o 0 2 3 2795.61 2844.34 88.84 o 2 2 3 6305.93 6741.10 124.85 o 4 2 3 462.93 738.34 29.72 o 6 2 3 85.38 87.70 29.59 o 8 2 3 3.54 -23.73 41.28 o 10 2 3 817.13 791.05 96.00 o 12 2 3 376.18 374.81 88.33 o 1 3 3 8372.49 9046.69 137.52 o 3 3 3 33316.55 35000.86 615.47 o 5 3 3 215.61 315.25 26.24 o 7 3 3 925.84 809.29 58.76 o 9 3 3 146.18 57.76 47.25 o 11 3 3 1542.94 1606.51 111.93 o 0 4 3 43414.43 43435.68 921.73 o 2 4 3 302.13 399.62 20.84 o 4 4 3 986.03 1110.38 39.37 o 6 4 3 1180.90 1014.39 44.32 o 8 4 3 613.34 568.54 57.80 o 10 4 3 946.23 1031.29 74.33 o 12 4 3 1080.97 879.13 99.90 o 1 5 3 4890.80 4654.06 78.46 o 3 5 3 1449.36 1581.82 46.07 o 5 5 3 2956.39 3181.17 72.84 o 7 5 3 1149.69 1134.67 62.35 o 9 5 3 519.26 583.20 61.56 o 11 5 3 110.00 130.45 65.62 o 0 6 3 5397.87 5539.02 128.76 o 2 6 3 102.43 12.54 16.52 o 4 6 3 12.17 -24.65 24.65 o 6 6 3 4131.83 4087.72 111.59 o 8 6 3 149.26 125.28 44.02 o 10 6 3 1346.91 1303.14 81.89 o 1 7 3 1082.92 998.96 33.66 o 3 7 3 285.03 275.39 22.38 o 5 7 3 0.30 23.01 29.43 o 7 7 3 771.63 777.09 55.98 o 9 7 3 15.07 124.31 50.59 o 11 7 3 1.41 167.74 80.44 o 0 8 3 1017.17 1108.06 42.84 o 2 8 3 259.88 285.91 22.13 o 4 8 3 4296.66 4236.19 102.73 o 6 8 3 1780.84 1620.46 90.70 o 8 8 3 16.20 9.21 44.81 o 10 8 3 1070.00 1230.97 99.45 o 1 9 3 885.41 903.65 36.77 o 3 9 3 3187.91 3374.46 73.26 o 5 9 3 514.76 505.81 42.73 o 7 9 3 13.21 -5.79 41.19 o 9 9 3 100.18 124.92 56.04 o 11 9 3 280.26 201.98 67.92 o 0 10 3 4233.73 4427.26 134.53 o 2 10 3 1837.10 1666.02 54.05 o 4 10 3 2973.87 3037.46 79.88 o 6 10 3 38.16 31.19 38.33 o 8 10 3 16.53 23.79 46.59 o 10 10 3 0.39 70.83 55.78 o 1 11 3 5113.15 5530.78 121.66 o 3 11 3 5161.36 5106.29 101.58 o 5 11 3 664.26 646.18 48.25 o 7 11 3 1004.59 984.30 64.38 o 9 11 3 4.69 18.87 69.31 o 11 11 3 49.28 110.91 85.36 o 0 12 3 23110.18 22757.67 519.23 o 2 12 3 889.68 923.92 42.52 o 4 12 3 1030.54 1114.94 55.94 o 6 12 3 4035.39 3969.77 119.23 o 8 12 3 184.92 240.94 56.21 o 10 12 3 234.45 306.13 64.41 o 1 13 3 821.12 761.18 39.17 o 3 13 3 923.69 1031.50 68.75 o 5 13 3 825.75 760.60 54.31 o 7 13 3 624.43 578.87 59.60 o 9 13 3 793.71 838.12 69.55 o 0 14 3 6298.38 6731.31 187.80 o 2 14 3 724.06 683.57 42.36 o 4 14 3 1892.14 1816.14 69.91 o 6 14 3 12030.61 11460.66 257.76 o 8 14 3 529.01 528.30 63.20 o 10 14 3 2388.69 2256.20 117.83 o 1 15 3 58.80 31.86 29.34 o 3 15 3 1523.65 1666.28 63.56 o 5 15 3 174.25 149.26 50.05 o 7 15 3 491.44 510.96 62.62 o 9 15 3 668.09 759.44 79.98 o 0 16 3 6273.69 5797.33 206.81 o 2 16 3 1230.70 1232.76 75.22 o 4 16 3 15780.47 14291.06 339.30 o 6 16 3 4024.01 4110.15 149.43 o 8 16 3 137.25 217.05 69.97 o 1 17 3 51.17 63.72 45.78 o 3 17 3 56.68 18.14 48.07 o 5 17 3 0.09 -12.11 61.94 o 7 17 3 111.02 161.07 68.45 o 0 18 3 84.28 96.05 79.40 o 2 18 3 376.26 449.14 60.87 o 4 18 3 1329.73 1369.33 101.54 o 6 18 3 1571.47 1438.94 95.84 o 8 18 3 559.79 465.26 87.53 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