#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181085 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/65/2216525.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_2216525_Fobs loop_ _publ_author_name 'Gotoh, Kazuma' 'Ishikawa, Rie' 'Ishida, Hiroyuki' _publ_section_title ; 4,4'-Bipiperidinediium bis(hydrogen chloranilate) ; _journal_coeditor_code HG2333 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4518 _journal_volume 63 _journal_year 2007 _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 111.543 _cell_angle_gamma 90.000 _cell_length_a 17.4716 _cell_length_b 7.7132 _cell_length_c 19.1252 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.7101 _cod_data_source_file hg2333Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 06011611' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.71 _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 4 0 0 4317.05 4877.36 36.47 o 6 0 0 37095.28 35388.22 406.68 o 8 0 0 5206.19 5654.61 13.55 o 10 0 0 37026.17 38500.25 424.30 o 12 0 0 1690.62 1672.80 23.79 o 14 0 0 557.74 594.77 33.60 o 16 0 0 10985.18 11066.89 79.21 o 18 0 0 15.72 10.71 18.13 o 20 0 0 1448.04 1384.58 47.04 o 22 0 0 666.73 732.59 27.69 o 2 1 0 7905.90 8414.75 53.06 o 3 1 0 5983.92 6173.67 24.80 o 4 1 0 10998.29 11304.92 50.45 o 5 1 0 4227.68 4196.94 43.38 o 6 1 0 1606.70 1560.16 6.12 o 7 1 0 146.82 166.40 9.18 o 8 1 0 1525.32 1729.15 14.89 o 9 1 0 196.66 215.95 9.54 o 10 1 0 5046.99 5292.82 24.30 o 11 1 0 6255.69 6549.91 35.62 o 12 1 0 1611.76 1618.04 11.02 o 13 1 0 2220.98 2228.61 17.59 o 14 1 0 509.89 514.87 13.28 o 15 1 0 264.46 253.79 11.89 o 16 1 0 116.11 155.27 12.41 o 17 1 0 64.15 68.60 16.85 o 18 1 0 45.67 72.79 14.59 o 19 1 0 24.00 11.65 20.40 o 20 1 0 496.58 450.50 12.87 o 21 1 0 343.67 363.76 19.13 o 22 1 0 47.66 55.66 15.84 o 0 2 0 43607.10 36577.35 173.81 o 1 2 0 10226.59 10497.17 29.79 o 2 2 0 4406.87 4578.72 31.98 o 3 2 0 446.03 410.85 6.63 o 4 2 0 2516.18 2747.87 8.32 o 5 2 0 131.08 128.98 6.59 o 6 2 0 772.85 795.35 13.88 o 7 2 0 1756.76 1818.83 21.23 o 8 2 0 0.51 11.45 6.75 o 9 2 0 762.51 756.69 12.27 o 10 2 0 3043.16 3027.67 13.33 o 11 2 0 78.11 80.88 8.07 o 12 2 0 144.32 151.99 15.51 o 13 2 0 12.50 36.06 13.81 o 14 2 0 5216.05 5146.63 33.85 o 15 2 0 138.07 151.55 10.24 o 16 2 0 1350.15 1324.90 12.75 o 17 2 0 23.13 16.95 16.48 o 18 2 0 539.62 486.20 17.71 o 19 2 0 136.70 172.18 14.02 o 20 2 0 973.89 995.60 24.69 o 21 2 0 67.32 112.71 19.89 o 22 2 0 18.18 17.63 18.46 o 1 3 0 13998.49 14538.85 59.65 o 2 3 0 275.24 297.64 8.08 o 3 3 0 0.37 9.50 5.76 o 4 3 0 2407.09 2437.70 23.21 o 5 3 0 1296.25 1328.00 9.60 o 6 3 0 1665.91 1601.94 12.30 o 7 3 0 2907.15 2965.38 26.30 o 8 3 0 5.30 4.02 10.95 o 9 3 0 1344.48 1202.31 9.56 o 10 3 0 739.59 788.04 13.39 o 11 3 0 2131.89 2032.25 14.98 o 12 3 0 13.02 43.59 15.54 o 13 3 0 139.47 142.31 13.85 o 14 3 0 389.98 375.47 13.39 o 15 3 0 38.27 27.60 10.23 o 16 3 0 407.42 426.46 13.53 o 17 3 0 1472.75 1427.58 19.87 o 18 3 0 22.53 32.59 11.16 o 19 3 0 313.00 355.93 18.50 o 20 3 0 348.37 330.38 14.12 o 21 3 0 11.62 41.94 13.43 o 0 4 0 5263.14 5550.35 12.73 o 1 4 0 2519.42 2659.75 15.23 o 2 4 0 5194.75 5693.16 35.39 o 3 4 0 1034.02 1152.25 15.27 o 4 4 0 319.45 282.73 8.19 o 5 4 0 0.01 1.60 6.47 o 6 4 0 1428.45 1533.30 12.39 o 7 4 0 19.37 11.30 6.30 o 8 4 0 26.25 10.81 15.01 o 9 4 0 1726.72 1762.53 14.57 o 10 4 0 182.63 197.73 10.81 o 11 4 0 2608.76 2545.49 12.20 o 12 4 0 1171.58 1143.16 35.46 o 13 4 0 100.60 134.41 12.88 o 14 4 0 3.52 -10.72 13.87 o 15 4 0 334.99 339.05 17.61 o 16 4 0 18.68 26.97 9.32 o 17 4 0 443.90 492.03 22.72 o 18 4 0 602.63 610.10 21.94 o 19 4 0 5.26 8.72 13.08 o 20 4 0 38.82 32.65 17.41 o 21 4 0 553.75 571.43 27.51 o 1 5 0 97.03 97.46 5.90 o 2 5 0 2584.76 2808.53 18.70 o 3 5 0 167.51 189.73 5.27 o 4 5 0 533.77 557.58 12.96 o 5 5 0 288.48 287.10 5.89 o 6 5 0 3007.33 3089.07 31.01 o 7 5 0 639.74 668.21 12.28 o 8 5 0 691.41 680.11 16.99 o 9 5 0 197.73 190.98 44.79 o 10 5 0 83.37 90.11 8.58 o 11 5 0 9.20 13.84 11.53 o 12 5 0 282.98 233.46 20.93 o 13 5 0 313.55 302.42 13.90 o 14 5 0 39.67 19.10 13.01 o 15 5 0 2.53 -5.15 30.35 o 16 5 0 1057.99 1050.75 21.75 o 17 5 0 1.09 20.39 12.60 o 18 5 0 5.99 -4.01 23.88 o 19 5 0 0.46 4.78 13.31 o 20 5 0 330.05 260.43 39.27 o 0 6 0 230.18 199.03 28.51 o 1 6 0 460.76 444.32 8.04 o 2 6 0 6.48 20.73 6.50 o 3 6 0 756.98 714.04 6.97 o 4 6 0 400.63 397.34 6.70 o 5 6 0 587.08 601.99 19.02 o 6 6 0 1242.86 1158.47 15.69 o 7 6 0 472.91 427.54 8.25 o 8 6 0 182.24 222.55 27.49 o 9 6 0 1195.10 1160.50 17.39 o 10 6 0 298.00 293.17 10.19 o 11 6 0 586.80 545.55 10.89 o 12 6 0 440.69 408.37 19.19 o 13 6 0 733.91 679.72 14.29 o 14 6 0 923.42 879.71 25.13 o 15 6 0 554.89 554.04 18.78 o 16 6 0 787.71 751.37 27.19 o 17 6 0 357.56 183.14 81.23 o 18 6 0 221.98 214.10 42.31 o 19 6 0 1059.88 1038.63 42.59 o 1 7 0 511.83 551.80 12.31 o 2 7 0 605.62 604.07 12.77 o 3 7 0 180.92 186.68 10.43 o 4 7 0 1724.40 1638.23 14.04 o 5 7 0 392.21 321.48 7.35 o 6 7 0 1003.98 1023.50 24.38 o 7 7 0 79.08 76.19 12.24 o 8 7 0 43.69 48.27 13.93 o 9 7 0 2232.60 2241.33 44.91 o 10 7 0 43.89 63.90 14.42 o 11 7 0 151.79 145.84 9.64 o 12 7 0 123.83 142.04 21.31 o 13 7 0 184.36 175.85 14.82 o 14 7 0 64.55 44.49 29.58 o 15 7 0 214.18 231.67 38.84 o 16 7 0 17.24 24.08 41.17 o 17 7 0 6.43 -42.53 42.53 o 0 8 0 24.70 25.02 10.86 o 1 8 0 604.57 596.49 13.47 o 2 8 0 143.32 159.21 8.50 o 3 8 0 316.56 341.59 15.03 o 4 8 0 74.37 95.41 15.67 o 5 8 0 114.77 105.23 11.18 o 6 8 0 52.65 60.37 10.36 o 7 8 0 226.26 213.92 18.70 o 8 8 0 98.04 118.39 23.02 o 9 8 0 3940.82 3780.36 36.66 o 10 8 0 9.64 -19.99 19.99 o 11 8 0 366.81 398.25 51.61 o 12 8 0 73.30 94.41 24.79 o 13 8 0 28.30 -17.80 34.31 o 14 8 0 15.58 18.19 25.59 o 15 8 0 327.46 326.06 38.72 o 1 9 0 1443.22 1493.64 27.43 o 2 9 0 111.79 122.30 9.81 o 3 9 0 355.15 368.53 8.91 o 4 9 0 1184.98 1140.12 11.18 o 5 9 0 5058.67 4938.69 82.01 o 6 9 0 11.96 -4.47 25.38 o 7 9 0 492.39 529.57 38.11 o 8 9 0 52.40 83.40 23.42 o 9 9 0 925.71 934.30 27.79 o 10 9 0 14.45 65.94 24.82 o 11 9 0 1428.75 1514.85 24.18 o 12 9 0 286.76 305.01 27.70 o 0 10 0 950.69 937.14 20.76 o 1 10 0 13.24 24.10 9.01 o 2 10 0 1.27 10.68 15.78 o 3 10 0 2.80 2.88 13.06 o 4 10 0 452.73 512.40 120.80 o 5 10 0 464.06 414.21 28.48 o 6 10 0 113.15 185.90 29.23 o 7 10 0 0.60 -42.60 42.60 o 8 10 0 166.72 192.60 42.35 o -23 0 1 276.57 236.84 20.45 o -21 0 1 432.11 438.12 37.42 o -19 0 1 1224.74 1338.10 23.62 o -17 0 1 30.64 22.26 33.93 o -15 0 1 3287.97 3113.26 19.95 o -13 0 1 3544.09 3525.18 17.02 o -11 0 1 160.29 171.31 11.23 o -9 0 1 2.48 11.50 9.37 o -7 0 1 12.49 26.74 14.59 o -5 0 1 8425.58 8757.81 58.01 o -3 0 1 23042.92 19585.46 90.39 o 3 0 1 5297.15 5463.79 102.17 o 5 0 1 6190.92 6159.27 86.35 o 7 0 1 7599.26 7618.78 46.43 o 9 0 1 210.15 236.37 13.56 o 11 0 1 462.77 420.60 11.16 o 13 0 1 17294.34 17087.05 153.39 o 15 0 1 2.17 -15.98 15.98 o 17 0 1 4248.31 4350.06 24.03 o 19 0 1 59.89 43.25 24.61 o 21 0 1 122.81 145.82 22.51 o -23 1 1 0.34 15.69 15.37 o -22 1 1 424.89 437.36 17.87 o -21 1 1 267.73 260.22 24.75 o -20 1 1 795.96 787.92 16.45 o -19 1 1 6.08 30.03 12.50 o -18 1 1 18.09 45.17 22.18 o -17 1 1 95.34 81.88 12.83 o -16 1 1 608.15 573.32 17.52 o -15 1 1 908.46 899.08 13.18 o -14 1 1 1936.58 1964.00 16.03 o -13 1 1 208.29 203.49 12.13 o -12 1 1 505.10 467.46 15.45 o -11 1 1 112.43 115.21 8.10 o -10 1 1 5492.54 5724.08 22.45 o -9 1 1 107.22 142.02 10.43 o -8 1 1 164.60 202.93 6.36 o -7 1 1 862.42 964.00 10.11 o -6 1 1 10891.88 10864.34 41.69 o -5 1 1 5211.61 5371.28 11.97 o -4 1 1 4373.82 4594.13 20.61 o -3 1 1 1009.68 1105.45 13.23 o -2 1 1 711.70 684.25 11.41 o 1 1 1 714.93 751.96 5.50 o 2 1 1 642.80 635.27 6.96 o 3 1 1 306.65 348.79 8.84 o 4 1 1 4098.60 4338.31 19.06 o 5 1 1 1369.98 1528.03 20.06 o 6 1 1 7954.45 8381.16 58.02 o 7 1 1 2873.06 3084.06 17.37 o 8 1 1 3517.28 3850.01 35.77 o 9 1 1 193.05 233.97 8.03 o 10 1 1 1329.37 1349.55 13.22 o 11 1 1 1566.78 1571.85 16.48 o 12 1 1 283.91 317.25 31.69 o 13 1 1 3133.43 3046.24 18.71 o 14 1 1 11.02 32.76 11.65 o 15 1 1 419.97 468.76 11.80 o 16 1 1 2840.35 2960.37 17.67 o 17 1 1 161.82 141.69 12.59 o 18 1 1 0.57 -10.37 11.48 o 19 1 1 128.60 167.98 18.11 o 20 1 1 22.02 15.91 17.95 o 21 1 1 38.91 70.39 22.81 o 22 1 1 400.34 471.92 17.33 o -22 2 1 39.36 37.78 14.96 o -21 2 1 889.01 889.66 17.27 o -20 2 1 23.45 45.27 15.29 o -19 2 1 736.70 764.67 12.71 o -18 2 1 74.53 96.32 10.38 o -17 2 1 1027.20 1069.50 13.46 o -16 2 1 214.73 223.83 14.39 o -15 2 1 1752.99 1709.14 19.36 o -14 2 1 1295.72 1271.77 9.71 o -13 2 1 7354.18 7198.11 48.28 o -12 2 1 354.83 360.82 7.27 o -11 2 1 2924.73 2912.80 23.33 o -10 2 1 145.73 137.58 9.24 o -9 2 1 488.21 525.29 13.56 o -8 2 1 660.71 643.99 10.18 o -7 2 1 5348.04 5040.69 30.39 o -6 2 1 1583.95 1634.69 15.77 o -5 2 1 13281.06 13758.10 95.32 o -4 2 1 262.97 203.77 4.53 o -3 2 1 304.83 339.18 4.17 o -2 2 1 167.34 188.60 2.93 o -1 2 1 56289.81 47471.71 72.13 o 0 2 1 4106.84 4056.66 46.50 o 1 2 1 278.57 205.98 5.82 o 2 2 1 1125.32 1036.08 8.83 o 3 2 1 9127.75 9078.32 31.93 o 4 2 1 3446.77 3590.09 10.22 o 5 2 1 5819.03 5780.97 27.96 o 6 2 1 567.36 631.05 10.16 o 7 2 1 1209.47 1239.59 19.60 o 8 2 1 303.84 282.25 15.14 o 9 2 1 3386.10 3552.34 18.70 o 10 2 1 591.34 598.55 10.88 o 11 2 1 4236.60 4156.03 15.40 o 12 2 1 2237.12 2190.58 14.01 o 13 2 1 2023.55 2018.63 16.43 o 14 2 1 474.36 478.82 18.74 o 15 2 1 903.09 882.42 17.58 o 16 2 1 1.33 7.78 13.24 o 17 2 1 16.89 -0.06 15.78 o 18 2 1 145.86 179.50 13.47 o 19 2 1 36.29 32.83 14.09 o 20 2 1 11.92 3.27 12.90 o 21 2 1 763.87 754.84 18.70 o 22 2 1 79.51 83.62 14.45 o -22 3 1 34.35 47.66 16.48 o -21 3 1 122.46 140.47 12.98 o -20 3 1 162.15 171.89 13.37 o -19 3 1 39.56 69.79 12.02 o -18 3 1 1064.99 998.98 24.80 o -17 3 1 1.67 -5.60 10.17 o -16 3 1 155.03 135.69 16.31 o -15 3 1 1472.45 1451.77 11.87 o -14 3 1 96.21 103.84 13.79 o -13 3 1 1199.70 1148.12 10.92 o -12 3 1 597.40 596.49 14.97 o -11 3 1 880.84 886.07 12.64 o -10 3 1 1896.70 1882.68 22.63 o -9 3 1 1148.17 1247.05 18.27 o -8 3 1 4379.68 4670.65 13.37 o -7 3 1 260.10 270.16 10.02 o -6 3 1 1515.34 1654.21 16.64 o -5 3 1 6.45 22.49 6.37 o -4 3 1 1356.29 1273.75 10.74 o -3 3 1 979.61 1151.11 12.51 o -2 3 1 7216.85 7250.64 24.14 o -1 3 1 15753.25 16717.18 79.61 o 0 3 1 114.44 121.27 4.99 o 1 3 1 139.31 139.85 4.66 o 2 3 1 7.27 -5.74 9.85 o 3 3 1 5.91 10.16 5.07 o 4 3 1 26.47 34.93 9.09 o 5 3 1 419.13 387.86 6.30 o 6 3 1 8095.56 8445.46 59.31 o 7 3 1 739.33 673.81 9.14 o 8 3 1 250.79 333.28 9.19 o 9 3 1 102.33 89.93 9.65 o 10 3 1 214.92 216.90 8.28 o 11 3 1 20.86 19.40 15.67 o 12 3 1 2936.71 2861.85 31.44 o 13 3 1 271.41 274.00 18.99 o 14 3 1 665.37 665.33 20.59 o 15 3 1 440.24 426.59 12.81 o 16 3 1 1498.34 1531.42 17.84 o 17 3 1 461.57 475.36 24.47 o 18 3 1 278.55 249.97 23.03 o 19 3 1 4.41 -9.56 17.02 o 20 3 1 109.23 158.26 20.24 o 21 3 1 7.96 16.57 17.16 o -21 4 1 110.47 100.34 27.68 o -20 4 1 14.35 18.69 15.18 o -19 4 1 74.98 75.99 10.93 o -18 4 1 46.23 74.81 16.82 o -17 4 1 139.48 134.51 10.90 o -16 4 1 32.89 22.93 9.59 o -15 4 1 5651.74 5494.72 55.29 o -14 4 1 3429.24 3338.62 26.53 o -13 4 1 210.12 231.67 9.72 o -12 4 1 76.52 85.01 19.84 o -11 4 1 94.40 106.94 15.26 o -10 4 1 36.38 52.78 7.68 o -9 4 1 321.39 289.29 17.99 o -8 4 1 1609.42 1560.48 15.39 o -7 4 1 2327.29 2187.80 19.84 o -6 4 1 549.95 597.09 8.33 o -5 4 1 8950.57 8697.26 30.43 o -4 4 1 5218.29 5241.78 37.25 o -3 4 1 522.21 618.08 10.42 o -2 4 1 199.17 209.43 6.31 o -1 4 1 5970.66 6395.89 94.41 o 0 4 1 1762.63 1884.84 11.75 o 1 4 1 4202.58 4258.00 25.76 o 2 4 1 4942.44 4664.15 24.94 o 3 4 1 3734.77 3653.93 28.61 o 4 4 1 463.57 512.46 7.54 o 5 4 1 1923.18 1812.10 10.88 o 6 4 1 1587.81 1594.99 28.34 o 7 4 1 2.14 6.30 12.03 o 8 4 1 2385.19 2350.35 17.39 o 9 4 1 5484.45 5420.60 32.96 o 10 4 1 1102.61 1093.33 27.66 o 11 4 1 2716.27 2696.64 25.95 o 12 4 1 6094.81 5973.34 27.01 o 13 4 1 485.32 491.45 10.13 o 14 4 1 48.34 47.65 14.06 o 15 4 1 357.48 329.69 18.03 o 16 4 1 0.19 18.39 17.15 o 17 4 1 120.64 142.61 10.97 o 18 4 1 1470.51 1437.53 19.15 o 19 4 1 7.16 59.08 24.07 o 20 4 1 289.24 267.05 16.78 o -20 5 1 248.42 316.51 31.72 o -19 5 1 1551.33 1565.74 29.62 o -18 5 1 11.44 4.71 14.26 o -17 5 1 1.36 12.06 10.77 o -16 5 1 67.53 88.41 15.36 o -15 5 1 11.09 22.74 17.19 o -14 5 1 203.92 179.99 14.48 o -13 5 1 1261.04 1164.70 21.18 o -12 5 1 2434.58 2349.10 26.62 o -11 5 1 96.75 97.21 22.58 o -10 5 1 946.71 915.69 43.54 o -9 5 1 2793.69 2674.13 23.71 o -8 5 1 0.13 -8.74 9.80 o -7 5 1 283.31 303.79 10.58 o -6 5 1 7836.56 7969.62 69.66 o -5 5 1 462.13 489.92 4.97 o -4 5 1 7.88 19.31 5.58 o -3 5 1 3384.90 3390.85 37.05 o -2 5 1 54.53 42.19 8.99 o -1 5 1 3021.23 3284.38 27.90 o 0 5 1 5841.79 6169.72 30.27 o 1 5 1 2670.20 2582.46 16.82 o 2 5 1 719.93 739.45 12.06 o 3 5 1 771.22 811.82 13.33 o 4 5 1 2364.00 2338.43 36.13 o 5 5 1 434.38 427.07 7.82 o 6 5 1 4027.03 4014.78 51.58 o 7 5 1 3271.01 3171.58 29.00 o 8 5 1 861.87 853.47 27.27 o 9 5 1 1288.31 1256.38 36.75 o 10 5 1 134.11 133.22 12.53 o 11 5 1 16.25 8.97 16.05 o 12 5 1 206.81 208.06 18.41 o 13 5 1 654.72 650.86 13.09 o 14 5 1 492.91 510.70 13.52 o 15 5 1 3809.73 3703.55 19.97 o 16 5 1 137.63 150.50 28.51 o 17 5 1 1330.15 1246.80 30.22 o 18 5 1 69.69 92.97 13.97 o 19 5 1 1043.87 1071.66 36.74 o -19 6 1 667.42 612.81 45.97 o -18 6 1 321.70 338.62 40.97 o -17 6 1 860.22 840.38 40.10 o -16 6 1 1147.39 998.01 25.82 o -15 6 1 261.18 256.82 10.13 o -14 6 1 870.11 875.82 16.82 o -13 6 1 534.26 491.23 25.97 o -12 6 1 80.70 85.80 10.00 o 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