#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:34:17 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180769 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/90/2009096.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_2009096_Fobs loop_ _publ_author_name 'Freytag, M.' 'Jones, P. G.' _publ_section_title ; Hydrogen bonding in two piperidinium derivatives ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1874 _journal_page_last 1877 _journal_volume 55 _journal_year 1999 _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 97.480 _cell_angle_gamma 90.000 _cell_length_a 7.7939 _cell_length_b 12.3957 _cell_length_c 7.9780 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file bm1355primosup2.hkl _cod_data_source_block primo #BEGIN Tags that were not found in dictionaries: _shelx_title ' C:\MF\PRIMO in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.73 _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 2 0 0 26729.90 26226.90 1508.42 o 4 0 0 4504.00 4505.30 46.08 o 6 0 0 7408.13 7310.55 54.88 o 8 0 0 1101.21 1080.36 19.25 o 10 0 0 260.06 243.72 18.45 o 1 1 0 3318.21 3539.02 23.81 o 2 1 0 486.06 500.26 10.30 o 3 1 0 19223.82 18610.66 120.06 o 4 1 0 136.23 140.59 9.52 o 5 1 0 5059.69 5028.53 45.33 o 6 1 0 25.65 27.54 11.68 o 7 1 0 1635.20 1663.19 21.29 o 8 1 0 620.58 567.25 19.17 o 9 1 0 3575.00 3385.89 29.65 o 10 1 0 124.88 107.39 16.55 o 0 2 0 13091.32 12200.86 65.62 o 1 2 0 448.47 524.64 5.81 o 2 2 0 2323.68 2364.52 10.70 o 3 2 0 1449.59 1611.43 16.35 o 4 2 0 5809.81 5932.60 28.36 o 5 2 0 633.02 739.23 15.88 o 6 2 0 9954.93 9885.18 128.49 o 7 2 0 149.82 148.64 13.95 o 8 2 0 1451.45 1375.43 18.76 o 9 2 0 171.43 144.99 18.72 o 1 3 0 13294.05 12680.10 141.38 o 2 3 0 1781.79 1902.48 11.38 o 3 3 0 24330.63 23657.71 199.58 o 4 3 0 3201.49 3415.35 57.29 o 5 3 0 2783.92 2849.88 27.81 o 6 3 0 140.07 152.80 13.78 o 7 3 0 1260.79 1298.19 19.59 o 8 3 0 269.58 263.64 17.12 o 9 3 0 2705.21 2626.17 30.87 o 0 4 0 14673.16 14316.61 135.82 o 1 4 0 4892.52 5051.10 33.46 o 2 4 0 4960.43 5177.68 33.08 o 3 4 0 3.42 7.05 8.04 o 4 4 0 1723.01 1733.96 39.87 o 5 4 0 1125.56 1132.68 20.10 o 6 4 0 7579.56 7540.02 107.21 o 7 4 0 697.53 683.54 22.94 o 8 4 0 1126.47 1116.95 32.85 o 9 4 0 5.74 11.72 13.45 o 1 5 0 5562.12 5491.54 25.84 o 2 5 0 3069.79 3119.34 21.40 o 3 5 0 14204.19 14191.76 249.70 o 4 5 0 2100.78 2068.26 23.62 o 5 5 0 1829.26 1913.19 20.55 o 6 5 0 2.68 10.86 11.91 o 7 5 0 683.62 691.23 18.83 o 8 5 0 587.21 622.38 21.02 o 9 5 0 1875.07 1813.29 26.94 o 0 6 0 11051.13 11210.21 90.34 o 1 6 0 5565.36 5513.91 84.90 o 2 6 0 3013.61 3024.09 17.50 o 3 6 0 37.17 45.79 9.48 o 4 6 0 1866.01 1974.73 39.90 o 5 6 0 2578.14 2682.20 30.63 o 6 6 0 5616.23 5773.90 63.58 o 7 6 0 1366.82 1428.99 27.43 o 8 6 0 785.72 789.97 19.04 o 9 6 0 1.07 25.47 14.62 o 1 7 0 2236.98 2239.89 26.90 o 2 7 0 5701.40 5635.75 55.20 o 3 7 0 4923.33 4965.15 89.06 o 4 7 0 3002.98 3063.39 68.87 o 5 7 0 367.70 378.26 21.19 o 6 7 0 1.74 10.09 12.59 o 7 7 0 698.66 717.23 17.65 o 8 7 0 937.06 950.12 25.29 o 9 7 0 1112.54 1059.65 29.00 o 0 8 0 7590.11 7695.54 59.36 o 1 8 0 6422.28 6444.44 48.00 o 2 8 0 2567.91 2538.98 16.84 o 3 8 0 594.48 615.91 51.28 o 4 8 0 297.74 293.08 13.99 o 5 8 0 2079.88 2201.06 44.59 o 6 8 0 1894.46 1882.63 35.32 o 7 8 0 2111.22 2185.05 34.32 o 8 8 0 250.19 265.51 14.92 o 1 9 0 878.53 875.43 10.83 o 2 9 0 7639.14 7601.90 51.71 o 3 9 0 4251.40 4238.97 50.17 o 4 9 0 3520.32 3665.23 129.34 o 5 9 0 1349.58 1404.40 30.46 o 6 9 0 16.20 6.07 14.52 o 7 9 0 120.94 122.31 12.82 o 8 9 0 971.17 942.30 31.68 o 0 10 0 2369.47 2412.66 22.57 o 1 10 0 2124.96 2106.69 36.74 o 2 10 0 83.89 92.19 8.06 o 3 10 0 168.97 172.04 13.69 o 4 10 0 842.34 858.77 17.45 o 5 10 0 3543.38 3701.71 162.56 o 6 10 0 437.96 459.70 15.92 o 7 10 0 2175.25 2326.81 37.16 o 1 11 0 37.18 39.64 6.43 o 2 11 0 3095.94 3082.88 30.84 o 3 11 0 445.78 475.96 23.17 o 4 11 0 3761.04 3758.34 157.49 o 5 11 0 163.59 166.10 13.42 o 6 11 0 86.65 85.81 19.33 o 7 11 0 318.05 327.66 20.29 o 0 12 0 539.25 581.40 14.77 o 1 12 0 6735.55 6623.47 67.36 o 2 12 0 70.63 69.88 8.20 o 3 12 0 1.93 9.41 15.03 o 4 12 0 204.29 218.87 13.41 o 5 12 0 1823.91 2023.98 34.63 o 6 12 0 347.25 373.05 22.27 o 1 13 0 82.18 92.48 7.31 o 2 13 0 1949.40 1963.49 28.24 o 3 13 0 129.98 128.41 12.56 o 4 13 0 2076.85 2064.05 35.32 o 5 13 0 2.68 4.83 15.28 o 0 14 0 8.81 18.00 9.77 o 1 14 0 2381.28 2358.85 23.16 o 2 14 0 33.66 27.69 8.97 o 3 14 0 4.24 24.41 21.79 o 4 14 0 3.13 2.02 14.36 o 1 15 0 1.30 3.94 8.44 o 2 15 0 2089.48 2149.13 25.92 o 3 15 0 1.97 15.63 14.69 o 0 16 0 78.29 78.71 15.59 o 1 16 0 1227.72 1200.85 19.83 o -9 0 1 1.56 0.16 10.13 o -7 0 1 7148.74 7045.14 179.28 o -5 0 1 10268.94 10096.24 125.93 o -3 0 1 345.32 369.11 19.33 o -1 0 1 2587.34 2874.96 26.92 o 1 0 1 7783.48 8578.97 137.53 o 3 0 1 80.91 68.84 7.17 o 5 0 1 10636.68 10455.84 157.41 o 7 0 1 6161.58 6077.70 144.19 o 9 0 1 17.65 15.57 10.60 o -10 1 1 1568.45 1450.99 25.64 o -9 1 1 18.77 28.61 14.16 o -8 1 1 3890.59 3810.67 28.80 o -7 1 1 17.11 24.57 11.57 o -6 1 1 188.61 206.31 10.88 o -5 1 1 34.11 25.61 9.31 o -4 1 1 13906.55 13898.92 135.29 o -3 1 1 987.20 1031.83 12.86 o -2 1 1 31248.26 30623.53 2027.43 o -1 1 1 713.07 672.04 9.10 o 0 1 1 303.36 303.72 2.49 o 1 1 1 800.30 849.73 5.67 o 2 1 1 29126.17 30377.61 928.30 o 3 1 1 194.46 217.73 8.79 o 4 1 1 14435.35 14343.21 89.40 o 5 1 1 35.96 48.06 10.14 o 6 1 1 318.26 306.44 12.12 o 7 1 1 54.56 49.87 12.44 o 8 1 1 2528.50 2472.92 24.06 o 9 1 1 7.52 6.32 12.98 o -10 2 1 275.59 271.67 18.98 o -9 2 1 1.06 4.83 8.78 o -8 2 1 45.29 63.51 21.90 o -7 2 1 4677.76 4643.93 64.77 o -6 2 1 543.38 576.00 16.49 o -5 2 1 9026.39 8960.39 92.01 o -4 2 1 15.39 27.90 7.69 o -3 2 1 85.20 108.63 6.11 o -2 2 1 144.71 172.91 12.47 o -1 2 1 28386.51 28871.32 741.21 o 0 2 1 2285.55 2305.52 15.73 o 1 2 1 43152.13 45832.42 1272.89 o 2 2 1 4040.79 4161.96 45.56 o 3 2 1 776.71 815.81 10.51 o 4 2 1 0.56 -6.38 7.96 o 5 2 1 7847.28 7924.75 41.18 o 6 2 1 549.38 546.25 17.16 o 7 2 1 4746.77 4740.57 53.75 o 8 2 1 3.37 -0.53 12.43 o 9 2 1 49.11 48.01 11.50 o -9 3 1 148.34 133.50 15.57 o -8 3 1 3688.24 3646.54 44.59 o -7 3 1 217.08 245.58 14.79 o -6 3 1 0.18 14.05 9.82 o -5 3 1 306.31 292.90 12.84 o -4 3 1 11016.57 10953.24 121.28 o -3 3 1 4126.47 4256.81 26.02 o -2 3 1 14380.47 14695.72 240.16 o -1 3 1 273.61 267.30 4.98 o 0 3 1 593.33 605.94 5.61 o 1 3 1 757.63 767.48 7.57 o 2 3 1 6759.73 6811.97 21.95 o 3 3 1 149.71 138.63 8.75 o 4 3 1 9127.79 8990.26 50.14 o 5 3 1 37.48 35.68 13.56 o 6 3 1 79.95 65.09 10.64 o 7 3 1 92.45 95.43 12.64 o 8 3 1 2408.05 2327.04 35.98 o 9 3 1 617.57 588.59 22.40 o -9 4 1 38.30 36.33 11.81 o -8 4 1 358.31 353.47 25.39 o -7 4 1 3124.60 3102.45 35.09 o -6 4 1 938.22 1038.66 20.96 o -5 4 1 8651.59 8568.66 68.52 o -4 4 1 364.87 388.99 11.80 o -3 4 1 0.21 8.27 6.11 o -2 4 1 238.47 236.52 9.90 o -1 4 1 27166.63 26643.64 334.07 o 0 4 1 5743.47 6036.76 56.16 o 1 4 1 20924.23 21011.76 277.87 o 2 4 1 2352.66 2374.52 14.25 o 3 4 1 38.00 46.89 6.85 o 4 4 1 1171.86 1223.08 18.28 o 5 4 1 5594.95 5619.65 121.83 o 6 4 1 1964.41 2074.23 27.93 o 7 4 1 4668.96 4781.86 96.42 o 8 4 1 216.20 202.27 18.65 o 9 4 1 81.48 68.00 12.63 o -9 5 1 1272.47 1195.35 28.23 o -8 5 1 1693.78 1661.55 20.96 o -7 5 1 1032.88 1066.87 23.35 o -6 5 1 47.04 44.45 10.23 o -5 5 1 365.47 367.92 14.63 o -4 5 1 6028.75 6169.85 77.31 o -3 5 1 4604.61 4789.84 30.49 o -2 5 1 13054.26 13196.64 125.31 o -1 5 1 2265.64 2274.06 22.32 o 0 5 1 1899.58 1925.38 12.63 o 1 5 1 1268.04 1295.53 19.74 o 2 5 1 10410.45 10579.64 101.00 o 3 5 1 4890.96 5085.21 82.58 o 4 5 1 9348.41 9356.76 41.51 o 5 5 1 1580.45 1677.20 24.41 o 6 5 1 20.50 24.91 9.38 o 7 5 1 77.92 64.04 13.16 o 8 5 1 2186.99 2223.70 24.18 o 9 5 1 503.63 463.77 31.69 o -9 6 1 12.84 9.68 12.45 o -8 6 1 325.40 337.34 17.96 o -7 6 1 2288.25 2293.36 30.78 o -6 6 1 3046.88 3152.48 34.87 o -5 6 1 6175.46 6169.57 77.24 o -4 6 1 1643.27 1664.38 36.00 o -3 6 1 64.09 77.42 7.13 o -2 6 1 1369.31 1390.44 11.50 o -1 6 1 8251.81 8023.66 71.83 o 0 6 1 4655.00 4602.58 26.18 o 1 6 1 6018.62 5816.94 36.15 o 2 6 1 970.99 964.45 10.27 o 3 6 1 75.49 78.49 7.75 o 4 6 1 319.66 297.29 13.56 o 5 6 1 1794.25 1863.68 26.16 o 6 6 1 1948.27 2028.03 34.60 o 7 6 1 1929.54 2000.59 58.12 o 8 6 1 750.73 725.94 22.96 o 9 6 1 18.46 18.88 12.07 o -9 7 1 921.22 919.82 26.47 o -8 7 1 1876.98 1870.76 23.82 o -7 7 1 211.88 222.58 15.83 o -6 7 1 9.42 21.81 9.64 o -5 7 1 874.26 897.54 20.40 o -4 7 1 3837.94 3928.25 44.28 o -3 7 1 3990.34 4107.60 118.70 o -2 7 1 5423.46 5413.21 26.31 o -1 7 1 2118.44 2089.61 18.18 o 0 7 1 15.88 43.85 5.71 o 1 7 1 1382.61 1408.76 11.49 o 2 7 1 6841.13 6846.94 40.17 o 3 7 1 8881.24 9051.21 49.19 o 4 7 1 7282.71 7177.32 121.61 o 5 7 1 1509.07 1563.39 52.64 o 6 7 1 267.42 265.84 12.69 o 7 7 1 415.53 451.66 19.45 o 8 7 1 887.16 890.21 20.34 o -8 8 1 210.65 187.34 28.12 o -7 8 1 1037.07 1053.13 20.57 o -6 8 1 3510.57 3713.41 89.94 o -5 8 1 2094.76 2149.30 48.74 o -4 8 1 2723.88 2763.80 64.23 o -3 8 1 144.11 170.17 9.82 o -2 8 1 1406.03 1382.21 15.03 o -1 8 1 3062.03 2965.06 21.55 o 0 8 1 7907.35 8037.95 78.24 o 1 8 1 4066.34 3983.16 18.97 o 2 8 1 903.59 928.65 11.74 o 3 8 1 68.16 79.29 9.39 o 4 8 1 894.25 910.18 20.21 o 5 8 1 3032.78 3097.31 111.47 o 6 8 1 2429.96 2498.75 76.99 o 7 8 1 1465.83 1448.66 23.74 o 8 8 1 602.04 625.53 23.75 o -8 9 1 762.43 782.72 20.09 o -7 9 1 407.17 441.05 19.93 o -6 9 1 99.55 110.23 11.89 o -5 9 1 1409.96 1440.37 25.78 o -4 9 1 1405.63 1394.15 31.13 o -3 9 1 4887.98 5065.85 89.08 o -2 9 1 2312.22 2310.67 20.67 o -1 9 1 2234.03 2185.09 29.51 o 0 9 1 7.69 46.32 12.67 o 1 9 1 290.85 280.48 10.44 o 2 9 1 1303.73 1261.81 17.59 o 3 9 1 4102.15 4141.47 174.81 o 4 9 1 735.74 745.80 15.75 o 5 9 1 1305.23 1311.62 105.23 o 6 9 1 0.06 -2.02 10.68 o 7 9 1 351.55 344.11 19.20 o 8 9 1 535.08 570.70 18.77 o -7 10 1 828.78 880.10 25.66 o -6 10 1 2271.06 2364.84 63.73 o -5 10 1 864.06 879.15 22.57 o -4 10 1 923.47 937.58 51.62 o -3 10 1 4.81 1.08 8.99 o -2 10 1 2226.75 2190.81 28.00 o -1 10 1 1126.44 1094.19 17.21 o 0 10 1 9543.54 9407.04 56.37 o 1 10 1 2447.91 2409.76 24.88 o 2 10 1 3437.23 3362.69 33.44 o 3 10 1 238.93 250.88 10.79 o 4 10 1 384.15 404.64 25.65 o 5 10 1 900.89 955.60 25.52 o 6 10 1 2184.67 2295.09 75.57 o 7 10 1 648.23 687.03 28.27 o -7 11 1 740.66 827.40 25.74 o -6 11 1 2.94 -1.44 11.05 o -5 11 1 404.39 406.61 46.51 o -4 11 1 625.79 625.98 16.16 o -3 11 1 5272.51 5439.83 71.28 o -2 11 1 1310.61 1285.01 15.87 o -1 11 1 2330.42 2221.12 18.23 o 0 11 1 3.40 4.07 5.15 o 1 11 1 1217.68 1197.78 14.36 o 2 11 1 828.33 802.26 14.59 o 3 11 1 4434.69 4467.89 42.71 o 4 11 1 363.43 509.13 46.46 o 5 11 1 846.87 909.76 40.44 o 6 11 1 11.67 9.71 14.12 o 7 11 1 326.03 350.90 20.60 o -6 12 1 2448.36 2516.69 48.82 o -5 12 1 76.89 92.98 12.34 o -4 12 1 646.87 623.68 20.95 o -3 12 1 1.51 -5.94 9.85 o -2 12 1 554.97 549.52 12.08 o -1 12 1 191.15 181.82 7.23 o 0 12 1 3052.30 3076.60 22.41 o 1 12 1 444.09 446.62 11.24 o 2 12 1 1165.27 1179.77 30.43 o 3 12 1 17.32 29.09 9.66 o 4 12 1 600.47 617.42 20.74 o 5 12 1 126.85 126.05 12.71 o 6 12 1 2461.13 2581.05 40.99 o -5 13 1 521.64 556.95 22.93 o -4 13 1 179.52 176.43 13.44 o -3 13 1 4347.48 4563.47 136.66 o -2 13 1 94.53 98.95 7.88 o -1 13 1 1161.87 1184.79 15.52 o 0 13 1 0.00 0.43 5.82 o 1 13 1 1227.10 1178.33 16.38 o 2 13 1 59.30 61.81 7.68 o 3 13 1 3531.33 3592.12 52.82 o 4 13 1 92.17 81.48 12.54 o 5 13 1 1056.38 1175.70 28.78 o -4 14 1 1017.63 1012.03 27.49 o -3 14 1 6.23 3.86 13.35 o -2 14 1 208.70 212.89 12.47 o -1 14 1 29.20 33.87 6.10 o 0 14 1 3266.53 3203.85 46.24 o 1 14 1 0.07 7.14 6.60 o 2 14 1 1301.76 1225.94 31.35 o 3 14 1 23.87 26.74 13.49 o 4 14 1 503.76 534.76 22.65 o -3 15 1 1770.67 1830.45 78.28 o -2 15 1 9.67 17.41 9.17 o -1 15 1 466.82 432.38 12.29 o 0 15 1 28.12 23.68 8.80 o 1 15 1 457.10 478.27 14.41 o 2 15 1 0.45 0.80 8.90 o 3 15 1 1716.48 1787.69 64.24 o 0 16 1 2174.56 2176.24 25.09 o -10 0 2 1019.71 950.40 26.71 o -8 0 2 538.12 567.82 18.07 o -6 0 2 10758.08 10629.21 90.85 o -4 0 2 7148.44 7332.73 36.22 o -2 0 2 2785.89 2846.79 19.50 o 0 0 2 29763.48 30082.66 955.04 o 2 0 2 9880.95 10298.01 89.90 o 4 0 2 1700.68 1689.25 19.20 o 6 0 2 10827.10 10641.59 127.50 o 8 0 2 2465.68 2390.82 27.86 o -10 1 2 20.55 28.19 15.48 o -9 1 2 3337.86 3139.81 37.52 o -8 1 2 124.08 123.22 13.81 o -7 1 2 1963.25 1956.59 25.29 o -6 1 2 17.11 16.50 11.22 o -5 1 2 1897.61 1937.04 28.16 o -4 1 2 135.24 156.97 8.50 o -3 1 2 23123.84 22916.44 426.49 o -2 1 2 1320.18 1357.38 11.74 o -1 1 2 18330.76 18885.69 411.35 o 0 1 2 64.27 64.79 3.87 o 1 1 2 1828.90 1877.52 9.69 o 2 1 2 622.25 592.80 6.59 o 3 1 2 15954.70 15896.23 144.67 o 4 1 2 374.37 371.55 11.69 o 5 1 2 2941.06 2873.63 22.95 o 6 1 2 71.61 94.96 13.50 o 7 1 2 707.29 742.31 16.28 o 8 1 2 0.57 -2.03 12.44 o 9 1 2 2321.64 2191.21 29.20 o -10 2 2 789.10 764.18 20.41 o -9 2 2 3.07 17.04 13.16 o -8 2 2 714.03 677.95 14.25 o -7 2 2 181.61 186.66 13.51 o -6 2 2 10068.29 9924.33 103.26 o -5 2 2 247.47 255.14 15.95 o -4 2 2 5304.81 5313.99 25.73 o -3 2 2 507.37 517.02 10.06 o -2 2 2 7526.64 7787.28 32.55 o -1 2 2 1030.57 1026.85 12.65 o 0 2 2 28667.93 26191.81 1243.67 o 1 2 2 241.52 255.71 4.64 o 2 2 2 11387.74 11658.31 77.04 o 3 2 2 59.41 67.27 10.19 o 4 2 2 472.29 463.52 10.10 o 5 2 2 265.26 291.89 13.31 o 6 2 2 6369.60 6184.72 43.26 o 7 2 2 378.92 373.12 16.63 o 8 2 2 1814.15 1761.30 21.26 o 9 2 2 17.51 19.92 14.24 o -9 3 2 2528.36 2432.85 25.86 o -8 3 2 568.82 551.72 19.43 o -7 3 2 2034.27 2096.50 23.72 o -6 3 2 233.71 225.45 13.80 o -5 3 2 1317.03 1354.99 16.17 o -4 3 2 8.84 14.42 7.75 o -3 3 2 16334.73 16405.46 159.54 o -2 3 2 1876.28 1899.86 16.38 o -1 3 2 10368.37 10677.63 127.29 o 0 3 2 198.92 213.16 5.05 o 1 3 2 6270.19 6364.05 32.46 o 2 3 2 4474.52 4755.26 23.18 o 3 3 2 24267.52 24954.91 221.42 o 4 3 2 1914.96 2027.88 22.10 o 5 3 2 6021.28 6048.12 54.65 o 6 3 2 0.43 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