#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227113.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_2227113_Fobs loop_ _publ_author_name 'Jasinski, Jerry P.' 'Pek, Albert E.' 'Siddaraju, B. P.' 'Yathirajan, H. S.' 'Narayana, B.' _publ_section_title ; 4-(4-Chlorophenyl)-4-hydroxypiperidinium maleate maleic acid solvate ; _journal_coeditor_code WM2372 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2012 _journal_page_last o2013 _journal_volume 66 _journal_year 2010 _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 91.545 _cell_angle_gamma 90.000 _cell_length_a 19.2824 _cell_length_b 7.8670 _cell_length_c 25.1148 _exptl_crystal_F_000 1856.00 _reflns_d_resolution_high 0.6836 _[local]_cod_data_source_file wm2372Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 10mz278_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 441.46 _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 2 0 0 2764.51 2801.16 111.81 o 4 0 0 17396.01 17452.06 236.26 o 6 0 0 80.27 186.24 8.86 o 8 0 0 12660.56 13329.78 241.12 o 10 0 0 1434.45 1767.11 45.70 o 12 0 0 4218.68 4881.59 82.19 o 14 0 0 578.79 577.72 24.64 o 16 0 0 3763.64 3540.62 71.71 o 18 0 0 1066.51 1213.39 62.23 o 20 0 0 1686.00 1695.63 77.78 o 22 0 0 8601.69 8880.68 227.51 o 24 0 0 37.68 52.91 12.58 o 26 0 0 100.24 99.17 25.28 o 1 1 0 1274.55 1264.08 12.63 o 3 1 0 96953.31 93596.58 788.92 o 5 1 0 3627.68 3747.79 47.91 o 7 1 0 9081.98 9115.04 91.50 o 9 1 0 1264.19 1394.36 22.33 o 11 1 0 620.99 585.65 15.20 o 13 1 0 10667.09 10541.83 127.17 o 15 1 0 174.20 172.40 12.63 o 17 1 0 400.65 349.93 17.65 o 19 1 0 2.44 12.55 6.11 o 21 1 0 70.39 59.73 11.57 o 23 1 0 7.59 15.15 7.42 o 25 1 0 845.46 820.59 60.28 o 27 1 0 960.84 1030.60 73.89 o 0 2 0 68783.15 68702.70 1206.24 o 2 2 0 34801.42 35146.39 266.99 o 4 2 0 80696.68 81441.94 800.34 o 6 2 0 2168.56 2128.19 32.84 o 8 2 0 766.89 962.02 19.34 o 10 2 0 892.27 868.49 19.57 o 12 2 0 3283.39 3165.15 48.75 o 14 2 0 816.73 792.38 21.98 o 16 2 0 1289.44 1228.06 31.18 o 18 2 0 2426.91 2453.08 45.14 o 20 2 0 3432.27 3312.51 57.07 o 22 2 0 537.11 522.14 31.54 o 24 2 0 188.98 188.62 33.06 o 26 2 0 87.06 91.39 25.28 o 1 3 0 23027.72 23707.52 171.29 o 3 3 0 12695.83 13391.77 186.30 o 5 3 0 16837.48 17660.99 142.33 o 7 3 0 4580.01 4271.15 51.20 o 9 3 0 2554.78 2422.00 49.68 o 11 3 0 226.32 274.91 13.40 o 13 3 0 5057.51 5406.21 68.93 o 15 3 0 217.72 253.25 15.51 o 17 3 0 2275.74 2221.01 42.61 o 19 3 0 40.59 34.65 9.60 o 21 3 0 618.38 673.05 45.78 o 23 3 0 727.10 732.30 39.80 o 25 3 0 50.29 58.34 21.39 o 0 4 0 4757.17 4519.61 60.16 o 2 4 0 236.10 212.04 18.50 o 4 4 0 838.69 996.11 16.57 o 6 4 0 2869.09 3176.12 35.72 o 8 4 0 2.70 23.93 7.47 o 10 4 0 4081.49 4228.85 56.44 o 12 4 0 143.08 105.99 10.09 o 14 4 0 315.18 342.45 16.91 o 16 4 0 1627.24 1608.01 42.91 o 18 4 0 205.09 212.52 20.49 o 20 4 0 664.11 632.44 38.43 o 22 4 0 1303.35 1312.75 54.95 o 24 4 0 203.18 160.79 24.64 o 1 5 0 3741.38 3824.96 44.10 o 3 5 0 15.14 14.20 4.34 o 5 5 0 4290.18 4362.17 48.11 o 7 5 0 419.95 427.24 15.74 o 9 5 0 35.41 24.40 6.11 o 11 5 0 61.32 98.36 15.72 o 13 5 0 489.60 435.70 23.86 o 15 5 0 102.31 81.55 14.24 o 17 5 0 520.80 539.48 36.82 o 19 5 0 124.08 75.62 18.52 o 21 5 0 0.19 -3.55 11.15 o 23 5 0 762.90 788.43 84.59 o 0 6 0 2481.58 2534.05 55.67 o 2 6 0 7976.58 7913.08 79.35 o 4 6 0 20538.46 19826.68 169.01 o 6 6 0 1396.43 1303.41 29.05 o 8 6 0 104.17 116.87 10.63 o 10 6 0 416.01 363.90 20.88 o 12 6 0 2.70 22.88 27.85 o 14 6 0 542.36 559.49 30.12 o 16 6 0 82.18 55.99 16.53 o 18 6 0 1.85 -4.75 12.15 o 20 6 0 16.73 8.46 11.15 o 22 6 0 360.90 384.76 38.21 o 1 7 0 6378.91 6530.23 79.14 o 3 7 0 1088.09 1014.43 26.48 o 5 7 0 640.18 583.54 20.35 o 7 7 0 538.18 519.75 23.18 o 9 7 0 5462.91 5076.43 84.70 o 11 7 0 248.94 281.05 21.94 o 13 7 0 655.47 617.50 37.05 o 15 7 0 46.12 30.19 14.39 o 17 7 0 163.27 145.83 23.80 o 19 7 0 29.09 50.25 35.97 o 21 7 0 18.97 31.11 29.17 o 0 8 0 2487.99 2521.83 63.84 o 2 8 0 387.52 331.92 22.01 o 4 8 0 630.98 678.95 27.68 o 6 8 0 117.77 109.77 14.11 o 8 8 0 6.33 13.69 8.43 o 10 8 0 1188.98 1202.47 47.84 o 12 8 0 349.87 333.99 32.91 o 14 8 0 208.65 255.72 30.25 o 16 8 0 754.15 727.48 47.60 o 18 8 0 3.79 24.63 12.17 o 1 9 0 1606.72 1711.90 78.75 o 3 9 0 1868.78 1957.86 66.39 o 5 9 0 2076.73 1970.60 75.90 o 7 9 0 4026.37 4056.67 79.23 o 9 9 0 75.10 82.08 18.52 o 11 9 0 41.57 38.35 16.82 o 13 9 0 1078.18 1200.62 57.70 o 15 9 0 28.31 33.38 21.39 o 0 10 0 4437.98 4390.76 145.84 o 2 10 0 139.44 171.94 22.66 o 4 10 0 582.79 611.65 60.28 o 6 10 0 187.59 205.94 27.40 o 8 10 0 6.19 13.15 18.47 o 10 10 0 419.56 462.23 40.63 o 12 10 0 806.61 890.60 71.95 o 1 11 0 150.15 119.86 35.97 o 3 11 0 38.09 50.56 17.50 o 5 11 0 99.05 60.28 13.61 o -27 1 1 392.24 486.13 60.28 o -25 1 1 886.69 943.10 62.23 o -23 1 1 2066.30 2018.95 52.74 o -21 1 1 716.61 641.80 28.39 o -19 1 1 16.70 35.11 7.41 o -17 1 1 86.03 84.19 9.65 o -15 1 1 1198.66 1048.52 20.98 o -13 1 1 91.74 72.31 6.60 o -11 1 1 7533.77 7741.54 80.14 o -9 1 1 7940.30 8848.29 78.21 o -7 1 1 4453.05 4617.60 50.18 o -5 1 1 5972.24 5798.56 50.25 o -3 1 1 13860.13 14472.10 125.47 o -1 1 1 1930.91 1980.81 18.38 o 1 1 1 1241.43 1282.18 24.96 o 3 1 1 15043.05 14960.17 282.04 o 5 1 1 27039.57 27769.28 248.50 o 7 1 1 27264.81 28745.59 247.85 o 9 1 1 798.86 770.36 19.55 o 11 1 1 1480.82 1455.35 26.91 o 13 1 1 1362.62 1238.72 24.44 o 15 1 1 2585.53 2691.88 41.42 o 17 1 1 2609.02 2688.19 53.26 o 19 1 1 744.58 726.88 23.54 o 21 1 1 1336.32 1340.52 40.72 o 23 1 1 342.50 341.33 30.91 o 25 1 1 1572.43 1482.94 76.81 o -26 2 1 695.16 694.20 56.39 o -22 2 1 577.06 552.67 26.88 o -20 2 1 1.49 13.97 10.38 o -18 2 1 305.36 301.74 18.18 o -16 2 1 1757.32 1746.38 35.40 o -14 2 1 4373.85 4460.56 59.99 o -12 2 1 2501.22 2582.44 32.52 o -10 2 1 6074.11 6281.90 60.17 o -8 2 1 1196.57 1112.22 25.47 o -6 2 1 1409.85 1604.57 23.96 o -4 2 1 3986.88 3795.31 49.52 o -2 2 1 3194.77 2736.55 26.97 o 0 2 1 6568.93 6880.68 81.31 o 2 2 1 9.27 25.02 3.37 o 4 2 1 194882.84 188231.23 2476.62 o 6 2 1 9492.74 10384.54 99.64 o 8 2 1 126.08 141.47 18.66 o 10 2 1 161.37 198.25 7.98 o 12 2 1 1980.81 2120.78 27.96 o 14 2 1 3741.10 3711.69 60.62 o 16 2 1 6083.34 6213.80 78.88 o 18 2 1 1492.75 1445.98 33.70 o 20 2 1 2523.57 2667.77 49.98 o 22 2 1 108.13 89.28 15.77 o 24 2 1 2233.64 2214.82 103.06 o 26 2 1 676.97 620.31 66.11 o -25 3 1 685.51 653.36 54.45 o -23 3 1 35.50 11.67 13.61 o -21 3 1 205.55 202.60 25.28 o -19 3 1 322.97 327.88 19.41 o -17 3 1 116.06 95.41 10.84 o -15 3 1 1285.25 1206.88 28.77 o -13 3 1 458.13 477.02 19.09 o -11 3 1 539.59 612.79 17.89 o -9 3 1 134.52 255.14 13.19 o -7 3 1 563.78 686.67 21.89 o -5 3 1 1944.47 2275.32 26.81 o -3 3 1 27098.25 28896.06 224.89 o -1 3 1 220.63 238.23 7.04 o 1 3 1 5226.36 5498.76 46.88 o 3 3 1 26575.50 28477.74 221.80 o 5 3 1 2293.21 2251.64 27.45 o 7 3 1 2452.86 2644.99 47.99 o 9 3 1 3503.68 3894.88 55.01 o 11 3 1 3374.15 3381.98 60.62 o 13 3 1 6636.13 6598.02 79.64 o 15 3 1 134.70 120.02 11.26 o 17 3 1 669.25 635.84 21.90 o 19 3 1 49.31 41.68 10.74 o 21 3 1 189.94 202.19 19.31 o 23 3 1 65.54 68.70 20.42 o 25 3 1 1130.52 1059.77 71.95 o -24 4 1 20.52 58.34 19.45 o -22 4 1 306.64 264.66 28.78 o -20 4 1 3054.89 3095.67 84.55 o -18 4 1 2.83 8.75 12.64 o -16 4 1 1585.08 1680.82 36.50 o -14 4 1 1727.36 1668.34 35.01 o -12 4 1 425.88 436.97 17.96 o -10 4 1 551.84 548.16 19.09 o -8 4 1 188.87 208.02 19.91 o -6 4 1 1940.76 1767.37 23.66 o -4 4 1 1985.05 1833.62 24.86 o -2 4 1 802.06 827.34 19.74 o 0 4 1 9819.22 10002.47 88.26 o 2 4 1 538.88 490.47 15.51 o 4 4 1 7406.03 8302.00 75.38 o 6 4 1 14628.14 15481.06 129.24 o 8 4 1 9549.61 9981.01 104.92 o 10 4 1 998.25 969.71 23.11 o 12 4 1 559.50 692.40 34.52 o 14 4 1 381.70 326.31 20.49 o 16 4 1 488.70 489.94 25.88 o 18 4 1 2092.17 2188.25 53.38 o 20 4 1 3455.06 3477.25 72.56 o 22 4 1 1054.05 1063.57 50.17 o 24 4 1 69.79 76.51 19.62 o -25 5 1 0.42 11.67 9.72 o -23 5 1 642.55 683.92 45.68 o -21 5 1 743.83 710.41 41.79 o -19 5 1 897.55 866.55 44.67 o -17 5 1 803.28 777.64 40.54 o -15 5 1 2078.68 1987.53 48.08 o -13 5 1 414.72 435.67 23.86 o -11 5 1 1752.20 1626.15 33.47 o -9 5 1 5699.68 5418.46 72.69 o -7 5 1 6078.86 6270.83 75.00 o -5 5 1 13.89 11.99 4.44 o -3 5 1 36.47 24.49 7.54 o -1 5 1 151.10 150.88 8.64 o 1 5 1 9903.64 10139.68 92.43 o 3 5 1 13391.04 13998.13 121.40 o 5 5 1 26.85 68.74 18.87 o 7 5 1 0.43 7.63 4.43 o 9 5 1 3321.90 3413.03 50.55 o 11 5 1 2491.24 2337.89 41.41 o 13 5 1 7383.33 7420.39 108.32 o 15 5 1 111.07 124.14 15.24 o 17 5 1 1618.55 1599.86 46.28 o 19 5 1 3697.02 3377.65 130.28 o 21 5 1 1655.35 1750.34 65.30 o 23 5 1 129.43 148.05 24.75 o 25 5 1 75.37 128.34 40.84 o -22 6 1 106.21 79.22 41.81 o -20 6 1 2.24 0.57 14.58 o -18 6 1 1203.60 1209.55 54.30 o -16 6 1 337.95 265.53 28.78 o -14 6 1 1263.96 1088.15 46.69 o -12 6 1 44.86 25.07 9.06 o -10 6 1 605.65 544.22 19.70 o -8 6 1 63.61 38.92 7.01 o -6 6 1 69.13 60.04 8.21 o -4 6 1 1332.85 1316.12 27.09 o -2 6 1 393.36 393.70 13.31 o 0 6 1 85.82 92.96 8.88 o 2 6 1 1521.18 1582.45 27.00 o 4 6 1 180.20 182.65 10.73 o 6 6 1 16379.27 16568.74 168.40 o 8 6 1 957.22 937.50 24.82 o 10 6 1 630.29 677.96 26.46 o 12 6 1 314.93 368.44 23.71 o 14 6 1 158.12 156.52 16.77 o 16 6 1 18.59 21.39 18.47 o 18 6 1 280.27 268.70 30.25 o 20 6 1 2.36 -2.40 10.24 o 22 6 1 232.24 222.43 35.97 o -21 7 1 855.91 1022.82 79.73 o -19 7 1 1.27 6.35 28.20 o -17 7 1 2.50 -11.67 11.67 o -15 7 1 48.73 37.32 14.39 o -13 7 1 1565.26 1541.33 126.39 o -11 7 1 355.07 380.53 23.10 o -9 7 1 1936.02 1823.37 45.48 o -7 7 1 4978.39 4618.31 66.72 o -5 7 1 556.96 609.33 29.27 o -3 7 1 429.39 482.55 18.18 o -1 7 1 1836.89 1875.99 35.36 o 1 7 1 3084.33 2869.97 45.87 o 3 7 1 2134.20 2043.45 61.25 o 5 7 1 1995.18 1917.71 37.82 o 7 7 1 387.98 370.59 22.70 o 9 7 1 2258.98 2124.36 50.01 o 11 7 1 0.96 -6.73 6.73 o 13 7 1 449.38 508.87 39.73 o 15 7 1 892.14 782.51 41.92 o 17 7 1 1639.59 1599.84 63.20 o 19 7 1 102.42 115.21 21.92 o -18 8 1 182.20 182.72 26.58 o -16 8 1 274.44 283.33 32.12 o -14 8 1 781.61 848.10 45.92 o -12 8 1 1.93 -9.71 9.71 o -10 8 1 2655.82 2598.85 76.30 o -8 8 1 1960.84 1846.16 47.94 o -6 8 1 62.46 73.10 11.85 o -4 8 1 1138.17 1150.90 31.09 o -2 8 1 93.83 68.16 11.11 o 0 8 1 1453.27 1514.13 33.76 o 2 8 1 3367.83 3452.82 64.36 o 4 8 1 110.59 116.00 13.82 o 6 8 1 106.89 99.30 12.86 o 8 8 1 2003.60 1934.79 49.66 o 10 8 1 837.91 809.96 32.44 o 12 8 1 1992.95 1871.73 80.70 o 14 8 1 2676.25 2557.47 81.12 o 16 8 1 1122.21 1221.32 61.25 o 18 8 1 543.69 533.63 44.54 o -15 9 1 242.10 195.35 27.96 o -13 9 1 641.08 538.49 43.74 o -11 9 1 16.38 16.48 19.45 o -9 9 1 618.19 697.36 64.17 o -7 9 1 0.72 -1.03 23.33 o -5 9 1 842.83 825.85 39.74 o -3 9 1 1571.74 1598.15 44.88 o -1 9 1 545.46 648.44 35.00 o 1 9 1 48.33 53.89 25.28 o 3 9 1 631.94 575.37 27.25 o 5 9 1 985.34 982.98 35.54 o 7 9 1 84.67 88.83 22.14 o 9 9 1 33.26 28.68 13.54 o 11 9 1 56.99 39.67 16.82 o 13 9 1 224.02 204.82 40.84 o 15 9 1 1.37 16.97 14.39 o -12 10 1 623.21 758.37 77.78 o -10 10 1 875.69 971.74 50.65 o -8 10 1 189.06 230.64 29.88 o -6 10 1 1167.59 1196.04 52.92 o -4 10 1 1552.96 1540.07 83.61 o -2 10 1 9.90 -2.92 14.58 o 0 10 1 90.31 79.96 14.39 o 2 10 1 237.82 254.73 26.79 o 4 10 1 1556.23 1695.45 61.18 o 6 10 1 96.87 177.38 24.64 o 8 10 1 52.31 62.71 17.63 o 10 10 1 1482.55 1394.58 61.69 o 12 10 1 20.42 -9.72 23.33 o -5 11 1 12.68 9.72 11.67 o -3 11 1 1245.46 1376.73 81.67 o -1 11 1 57.11 48.61 17.50 o 1 11 1 704.06 704.65 64.17 o 3 11 1 4.35 -11.67 11.67 o 5 11 1 461.69 493.91 42.78 o -26 0 2 1800.00 2084.54 105.00 o -24 0 2 1625.89 1552.35 57.55 o -22 0 2 5258.27 5571.26 118.03 o -20 0 2 791.39 719.48 48.61 o -18 0 2 1227.32 1015.60 34.56 o -16 0 2 335.19 376.37 23.33 o -14 0 2 16026.60 15847.95 311.13 o -12 0 2 1767.46 1514.70 37.64 o -10 0 2 4003.90 3645.52 64.17 o -8 0 2 21739.16 23162.18 286.68 o -6 0 2 9775.40 10078.63 143.90 o -4 0 2 19983.78 20132.45 241.99 o -2 0 2 3424.32 3276.14 44.72 o 0 0 2 4605.11 2755.40 52.50 o 2 0 2 1440.88 1591.55 24.03 o 4 0 2 13689.43 14656.17 180.11 o 6 0 2 41767.11 43485.73 518.37 o 8 0 2 16.61 43.96 6.07 o 10 0 2 11303.56 11200.47 153.83 o 12 0 2 1910.65 1876.60 42.90 o 14 0 2 5771.40 5697.71 96.35 o 16 0 2 101.20 100.29 13.54 o 18 0 2 6827.86 6772.81 178.90 o 20 0 2 13.97 1.94 11.67 o 22 0 2 245.94 241.12 36.95 o 24 0 2 840.13 974.21 64.17 o 26 0 2 475.48 486.13 56.39 o -27 1 2 1191.52 1205.61 81.67 o -25 1 2 22.80 34.69 12.58 o -23 1 2 423.79 371.88 36.95 o -21 1 2 1074.12 1097.24 36.25 o -19 1 2 2015.82 1924.06 38.76 o -17 1 2 1983.59 1917.43 37.63 o -15 1 2 1884.58 1778.14 28.69 o -13 1 2 441.61 335.31 11.95 o -11 1 2 2913.46 3098.08 36.58 o -9 1 2 1474.98 1252.55 22.73 o -7 1 2 13.40 0.97 2.04 o -5 1 2 180.45 139.85 5.23 o -3 1 2 17092.74 18257.82 156.79 o -1 1 2 301.33 265.96 4.89 o 1 1 2 1098.60 1438.77 18.55 o 3 1 2 604.68 403.50 7.01 o 5 1 2 23063.87 24013.42 259.73 o 7 1 2 10229.48 10696.64 155.77 o 9 1 2 5431.04 5479.01 83.71 o 11 1 2 208.55 233.55 10.29 o 13 1 2 2381.94 2513.88 37.71 o 15 1 2 832.03 902.04 22.58 o 17 1 2 1333.59 1312.45 35.67 o 19 1 2 458.73 458.38 20.64 o 21 1 2 654.67 651.30 28.38 o 23 1 2 82.04 73.36 16.50 o 25 1 2 1517.61 1607.99 61.18 o 27 1 2 42.27 91.39 23.33 o -26 2 2 1461.53 1347.56 79.73 o -24 2 2 882.62 791.43 56.39 o -22 2 2 481.31 539.53 25.50 o -20 2 2 2439.97 2371.14 53.79 o -18 2 2 945.02 914.45 26.72 o -16 2 2 3223.12 3111.15 49.98 o -14 2 2 898.10 899.95 23.02 o -12 2 2 4451.65 4259.52 46.46 o -10 2 2 2651.55 2695.45 36.72 o -8 2 2 8911.21 9605.47 83.19 o -6 2 2 200.47 185.66 7.09 o -4 2 2 2202.08 2189.26 25.82 o -2 2 2 4066.21 4266.19 38.79 o 0 2 2 8.80 14.39 2.06 o 2 2 2 2.01 32.95 2.39 o 4 2 2 56603.12 58695.11 442.63 o 6 2 2 83.20 69.85 6.17 o 8 2 2 14.44 12.95 3.70 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