#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/54/2235494.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_2235494_Fobs loop_ _publ_author_name 'Ramalingan, Chennan' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; 1-(2-Chlorobenzyl)-3,5-dimethyl-2,6-diphenylpiperidine ; _journal_coeditor_code HB6873 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2301 _journal_page_last o2302 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.892 _cell_angle_gamma 90.000 _cell_length_a 13.4940 _cell_length_b 17.3005 _cell_length_c 18.5078 _exptl_crystal_F_000 1664.00 _reflns_d_resolution_high 0.7680 _[local]_cod_data_source_file hb6873Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 512.72 _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, -z' 'x, -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 18811.67 17725.69 182.25 o 3 0 0 1970.08 1747.62 71.28 o 4 0 0 538.55 592.88 47.82 o 5 0 0 1356.41 1373.84 81.24 o 6 0 0 663.05 849.96 70.43 o 7 0 0 119.87 239.52 44.15 o 8 0 0 361.49 347.91 33.18 o 9 0 0 74.27 81.99 21.97 o 10 0 0 5445.07 5459.80 148.21 o 11 0 0 124.73 161.45 43.18 o 12 0 0 171.53 131.26 43.29 o 13 0 0 374.57 379.49 78.07 o 14 0 0 224.35 288.81 70.97 o 15 0 0 174.34 119.61 43.45 o 16 0 0 1503.29 1526.57 174.65 o 17 0 0 669.25 742.61 126.78 o 2 1 0 38.50 49.76 4.34 o 3 1 0 3046.22 2707.42 45.40 o 4 1 0 16588.65 16006.46 127.98 o 5 1 0 1341.07 1338.44 41.87 o 6 1 0 1803.43 2132.17 62.30 o 7 1 0 1695.03 1609.82 54.66 o 8 1 0 55.07 64.08 19.00 o 9 1 0 2365.75 2384.74 114.04 o 10 1 0 5811.25 5814.20 108.45 o 11 1 0 1207.70 1203.64 62.15 o 12 1 0 3586.13 3859.85 159.80 o 13 1 0 3384.00 3365.96 157.18 o 14 1 0 0.05 -3.77 44.03 o 15 1 0 262.82 287.72 101.03 o 16 1 0 16.66 32.72 38.18 o 17 1 0 146.54 151.96 40.58 o 1 2 0 13414.99 12811.02 143.97 o 2 2 0 3492.63 3184.47 65.01 o 3 2 0 507.10 515.74 24.62 o 4 2 0 44.45 37.38 7.68 o 5 2 0 182.42 155.49 14.19 o 6 2 0 751.41 693.82 32.42 o 7 2 0 954.38 1145.43 45.51 o 8 2 0 1310.37 1305.53 52.01 o 9 2 0 1470.67 1516.81 95.79 o 10 2 0 2805.73 2653.12 110.92 o 11 2 0 433.90 379.01 30.45 o 12 2 0 24.28 24.33 9.98 o 13 2 0 39.44 35.38 27.49 o 14 2 0 60.23 11.26 23.77 o 15 2 0 25.33 -6.42 21.24 o 16 2 0 6.85 -9.30 94.15 o 17 2 0 24.00 18.76 22.11 o 1 3 0 1069.03 1067.54 23.06 o 2 3 0 461.10 413.61 12.50 o 3 3 0 2974.22 2610.63 34.37 o 4 3 0 939.38 977.30 42.69 o 5 3 0 3127.02 3331.04 53.15 o 6 3 0 1063.12 1286.47 43.82 o 7 3 0 119.82 84.38 12.72 o 8 3 0 21.27 9.24 6.32 o 9 3 0 604.46 556.24 36.95 o 10 3 0 15.42 12.68 9.91 o 11 3 0 419.96 376.54 34.34 o 12 3 0 22.42 46.64 24.80 o 13 3 0 16.81 24.86 24.90 o 14 3 0 726.60 647.37 74.10 o 15 3 0 125.08 79.42 44.57 o 16 3 0 139.38 180.11 41.67 o 17 3 0 13.65 42.52 24.41 o 0 4 0 3.31 0.28 5.48 o 1 4 0 15605.19 15292.82 79.19 o 2 4 0 604.25 515.56 14.53 o 3 4 0 74.00 58.64 5.43 o 4 4 0 119.43 107.94 8.01 o 5 4 0 723.62 800.33 21.53 o 6 4 0 456.71 505.28 19.83 o 7 4 0 0.34 1.78 5.04 o 8 4 0 16.47 22.30 7.99 o 9 4 0 2206.39 2447.37 76.79 o 10 4 0 58.98 42.78 12.39 o 11 4 0 33.36 29.85 11.73 o 12 4 0 431.20 406.76 37.58 o 13 4 0 179.62 157.23 37.49 o 14 4 0 0.92 -1.79 18.64 o 15 4 0 74.99 65.63 29.43 o 16 4 0 42.25 49.50 27.07 o 1 5 0 91826.65 90116.02 588.04 o 2 5 0 355.98 340.02 25.73 o 3 5 0 2416.34 2576.73 36.39 o 4 5 0 1972.81 2048.15 34.76 o 5 5 0 1783.87 1749.96 34.54 o 6 5 0 367.71 298.40 45.58 o 7 5 0 713.05 709.34 31.74 o 8 5 0 1.26 -2.40 5.98 o 9 5 0 98.55 55.76 11.24 o 10 5 0 39.95 37.25 11.53 o 11 5 0 3989.91 3932.18 108.38 o 12 5 0 556.47 471.10 40.07 o 13 5 0 53.15 37.45 14.64 o 14 5 0 278.25 359.04 56.01 o 15 5 0 252.09 244.06 50.12 o 16 5 0 321.87 403.55 62.78 o 0 6 0 16616.46 17366.76 126.61 o 1 6 0 2683.72 2818.12 48.00 o 2 6 0 550.01 573.80 19.43 o 3 6 0 3977.23 4222.18 49.77 o 4 6 0 675.38 689.87 21.26 o 5 6 0 858.68 933.62 26.11 o 6 6 0 124.30 157.79 12.24 o 7 6 0 298.78 262.65 16.83 o 8 6 0 293.01 301.48 20.80 o 9 6 0 1727.51 1681.10 63.87 o 10 6 0 92.81 81.63 15.32 o 11 6 0 395.81 411.67 41.51 o 12 6 0 479.24 480.02 40.45 o 13 6 0 26.27 4.76 14.45 o 14 6 0 14.76 13.04 15.96 o 15 6 0 258.70 246.80 70.62 o 16 6 0 34.34 62.70 48.51 o 1 7 0 301.57 345.20 16.05 o 2 7 0 24.76 39.01 5.83 o 3 7 0 91.93 60.10 7.26 o 4 7 0 923.81 935.69 25.92 o 5 7 0 396.87 384.89 17.76 o 6 7 0 817.04 876.63 29.46 o 7 7 0 6.23 19.94 8.74 o 8 7 0 80.54 81.16 12.60 o 9 7 0 80.88 76.70 15.77 o 10 7 0 30.63 10.94 8.22 o 11 7 0 32.07 48.19 13.41 o 12 7 0 304.39 305.87 49.38 o 13 7 0 115.32 150.40 77.26 o 14 7 0 73.75 14.00 20.93 o 15 7 0 4.75 -2.62 16.77 o 16 7 0 0.41 42.10 22.50 o 0 8 0 11525.95 11564.48 119.65 o 1 8 0 404.49 368.99 17.61 o 2 8 0 565.84 517.89 24.86 o 3 8 0 7.09 6.16 3.77 o 4 8 0 1044.18 1147.57 33.72 o 5 8 0 83.67 61.98 12.71 o 6 8 0 2332.31 2509.34 51.70 o 7 8 0 136.58 127.98 12.69 o 8 8 0 643.68 684.51 32.48 o 9 8 0 7.73 8.66 9.17 o 10 8 0 2476.52 2465.07 84.25 o 11 8 0 597.48 670.83 45.67 o 12 8 0 1034.76 1134.88 101.22 o 13 8 0 3.11 32.77 21.46 o 14 8 0 434.43 499.88 68.33 o 15 8 0 17.37 17.43 23.56 o 16 8 0 514.84 721.89 85.83 o 1 9 0 2652.36 2703.95 82.13 o 2 9 0 1241.45 1101.21 32.82 o 3 9 0 1050.06 1061.46 38.06 o 4 9 0 114.98 95.64 10.42 o 5 9 0 608.52 561.69 28.03 o 6 9 0 703.00 860.27 31.13 o 7 9 0 5.03 8.35 5.05 o 8 9 0 549.07 528.21 29.41 o 9 9 0 9.99 19.01 6.67 o 10 9 0 272.54 264.36 51.82 o 11 9 0 205.17 255.24 29.32 o 12 9 0 166.57 141.90 34.42 o 13 9 0 162.30 126.03 55.42 o 14 9 0 0.98 -7.70 21.73 o 15 9 0 26.27 23.04 40.87 o 0 10 0 8859.71 9073.41 143.70 o 1 10 0 1081.88 1050.16 32.92 o 2 10 0 1189.23 1301.42 37.25 o 3 10 0 208.56 220.75 14.52 o 4 10 0 0.83 0.31 4.84 o 5 10 0 714.51 706.79 32.64 o 6 10 0 139.84 176.39 17.02 o 7 10 0 1110.44 1067.42 37.35 o 8 10 0 30.84 45.35 9.60 o 9 10 0 2042.28 1924.00 59.58 o 10 10 0 2542.71 2540.25 88.47 o 11 10 0 93.72 38.36 19.53 o 12 10 0 643.87 827.34 80.32 o 13 10 0 379.82 435.59 61.04 o 14 10 0 0.10 -10.07 18.94 o 15 10 0 373.90 385.21 73.25 o 1 11 0 10.48 10.45 6.67 o 2 11 0 949.19 966.53 33.73 o 3 11 0 1723.20 1766.94 51.42 o 4 11 0 1144.57 1124.95 37.24 o 5 11 0 1569.90 1598.47 51.53 o 6 11 0 0.13 -1.27 6.57 o 7 11 0 157.86 168.42 25.17 o 8 11 0 60.49 53.09 10.00 o 9 11 0 243.61 296.98 31.77 o 10 11 0 17.22 12.37 10.73 o 11 11 0 437.97 396.01 74.71 o 12 11 0 102.78 85.91 28.73 o 13 11 0 0.72 -14.45 23.55 o 14 11 0 5.76 32.60 24.94 o 15 11 0 31.53 46.41 75.44 o 0 12 0 561.82 540.69 39.40 o 1 12 0 193.66 309.16 17.81 o 2 12 0 19.19 14.02 5.77 o 3 12 0 490.90 427.32 26.76 o 4 12 0 167.97 160.64 19.82 o 5 12 0 3.57 7.88 6.80 o 6 12 0 31.00 18.41 7.10 o 7 12 0 319.79 325.10 29.01 o 8 12 0 169.12 152.70 21.07 o 9 12 0 217.58 247.34 31.39 o 10 12 0 241.79 282.84 30.39 o 11 12 0 778.90 849.71 79.60 o 12 12 0 261.25 248.88 51.30 o 13 12 0 1112.72 1159.00 101.79 o 14 12 0 58.42 51.79 31.16 o 1 13 0 4426.86 4595.29 77.19 o 2 13 0 173.74 167.18 17.60 o 3 13 0 108.00 103.10 13.71 o 4 13 0 615.39 622.51 34.16 o 5 13 0 590.70 597.10 27.84 o 6 13 0 10.77 14.97 8.59 o 7 13 0 0.23 1.39 11.24 o 8 13 0 43.44 50.66 12.92 o 9 13 0 1127.68 1075.40 57.01 o 10 13 0 64.19 50.06 15.02 o 11 13 0 4053.71 4077.71 174.50 o 12 13 0 63.76 43.29 23.16 o 13 13 0 5.68 -0.59 21.69 o 14 13 0 101.83 79.32 29.12 o 0 14 0 7874.05 7988.64 175.07 o 1 14 0 8423.07 8517.49 109.16 o 2 14 0 52.24 42.14 9.14 o 3 14 0 159.70 172.34 19.52 o 4 14 0 130.33 125.46 14.35 o 5 14 0 670.38 689.89 37.43 o 6 14 0 278.83 271.64 28.21 o 7 14 0 53.57 30.70 18.92 o 8 14 0 278.78 256.35 28.07 o 9 14 0 63.46 50.75 14.85 o 10 14 0 624.62 631.22 68.00 o 11 14 0 36.13 62.65 35.33 o 12 14 0 160.09 174.09 42.05 o 13 14 0 18.42 6.64 23.42 o 1 15 0 78.75 100.03 13.61 o 2 15 0 215.05 179.40 19.67 o 3 15 0 45.43 277.09 29.61 o 4 15 0 2241.46 2366.26 70.36 o 5 15 0 405.85 414.12 34.72 o 6 15 0 814.39 727.16 46.00 o 7 15 0 5.51 4.67 10.49 o 8 15 0 8.45 14.34 9.10 o 9 15 0 578.62 643.67 46.51 o 10 15 0 1486.69 1333.34 99.13 o 11 15 0 37.72 23.84 18.60 o 12 15 0 711.24 599.28 73.17 o 0 16 0 0.29 1.24 9.89 o 1 16 0 237.11 201.73 17.40 o 2 16 0 182.90 201.41 16.63 o 3 16 0 290.98 323.30 28.41 o 4 16 0 323.57 356.39 37.83 o 5 16 0 0.73 2.33 9.92 o 6 16 0 14.76 19.78 8.52 o 7 16 0 154.31 122.28 25.46 o 8 16 0 140.61 134.60 21.15 o 9 16 0 133.81 154.97 40.84 o 10 16 0 2285.87 2353.25 132.79 o 11 16 0 54.62 38.34 66.30 o 12 16 0 63.82 16.65 16.06 o 1 17 0 0.19 -6.44 8.71 o 2 17 0 269.34 295.47 29.04 o 3 17 0 33.50 44.90 11.04 o 4 17 0 0.94 6.87 9.57 o 5 17 0 24.59 4.38 9.29 o 6 17 0 16.42 1.03 12.07 o 7 17 0 4.34 23.41 19.99 o 8 17 0 662.79 603.60 80.06 o 9 17 0 6.53 -10.16 19.12 o 10 17 0 254.41 296.30 47.49 o 11 17 0 2.25 4.80 30.87 o 0 18 0 3014.60 2908.52 218.05 o 1 18 0 384.17 334.83 28.90 o 2 18 0 254.58 237.25 28.55 o 3 18 0 56.27 76.54 13.93 o 4 18 0 122.17 162.63 28.12 o 5 18 0 7.25 -0.57 11.86 o 6 18 0 451.02 414.71 38.05 o 7 18 0 0.83 1.67 10.90 o 8 18 0 178.84 104.87 29.50 o 9 18 0 111.13 127.49 32.10 o 10 18 0 126.56 140.73 47.55 o 1 19 0 139.46 120.97 18.37 o 2 19 0 56.91 67.52 14.68 o 3 19 0 218.01 244.36 28.17 o 4 19 0 625.14 628.36 40.00 o 5 19 0 106.21 116.56 21.01 o 6 19 0 5.95 21.63 10.99 o 7 19 0 15.15 26.05 18.85 o 8 19 0 26.20 23.50 17.15 o 9 19 0 416.84 485.18 60.69 o 0 20 0 7.56 24.08 11.64 o 1 20 0 162.95 137.57 18.90 o 2 20 0 134.25 130.67 25.63 o 3 20 0 59.84 51.40 13.63 o 4 20 0 113.36 152.79 21.11 o 5 20 0 36.79 -9.86 11.21 o 6 20 0 84.51 65.95 20.35 o 7 20 0 22.75 34.20 48.97 o 1 21 0 3.51 14.30 18.76 o 2 21 0 46.17 47.00 19.04 o 3 21 0 84.82 65.05 26.10 o 4 21 0 78.96 57.43 22.72 o 0 22 0 229.08 305.95 72.77 o 1 22 0 7.83 16.91 26.47 o 2 22 0 92.99 48.67 39.97 o 3 22 0 279.35 262.64 46.07 o -17 1 1 443.99 488.71 85.71 o -16 1 1 105.39 111.20 65.59 o -15 1 1 157.85 171.48 62.10 o -14 1 1 296.95 386.59 70.70 o -13 1 1 531.35 484.71 59.14 o -12 1 1 535.48 498.56 42.03 o -11 1 1 230.36 253.15 39.29 o -10 1 1 1.91 3.09 8.69 o -9 1 1 144.13 102.09 16.32 o -8 1 1 556.61 609.66 31.99 o -7 1 1 184.21 115.76 14.92 o -6 1 1 390.57 366.99 32.82 o -5 1 1 399.33 389.72 30.96 o -4 1 1 840.27 935.17 42.47 o -3 1 1 23833.10 22581.28 197.07 o -2 1 1 1.81 5.10 3.98 o 1 1 1 2505.05 2279.46 197.10 o 2 1 1 99.74 122.97 9.11 o 3 1 1 21487.46 20921.57 116.48 o 4 1 1 390.18 339.43 19.70 o 5 1 1 362.02 449.24 24.75 o 6 1 1 959.32 1036.86 45.16 o 7 1 1 1733.18 1763.31 58.30 o 8 1 1 170.99 159.84 20.66 o 9 1 1 2694.16 2793.63 92.94 o 10 1 1 2028.43 1954.68 68.99 o 11 1 1 5881.18 6207.89 126.51 o 12 1 1 227.11 300.55 45.26 o 13 1 1 238.77 206.44 54.93 o 14 1 1 27.39 25.34 25.51 o 15 1 1 250.07 229.08 47.04 o 16 1 1 21.81 3.42 16.07 o 17 1 1 27.17 1.41 20.83 o -17 2 1 221.45 309.94 61.34 o -16 2 1 58.71 53.68 24.00 o -15 2 1 422.12 567.08 72.51 o -14 2 1 3.59 -24.22 47.73 o -13 2 1 116.54 81.26 26.76 o -12 2 1 1059.41 977.88 57.12 o -11 2 1 957.81 843.85 50.44 o -10 2 1 1676.00 1656.43 103.76 o -9 2 1 706.29 723.97 36.62 o -8 2 1 559.82 477.93 30.93 o -7 2 1 6064.10 6344.09 149.03 o -6 2 1 231.64 253.37 29.68 o -5 2 1 1184.24 1103.23 35.27 o -4 2 1 2163.20 2069.32 42.49 o -3 2 1 4248.11 4369.68 50.86 o -2 2 1 3289.36 2821.60 153.03 o -1 2 1 21920.64 20531.69 108.17 o 0 2 1 1568.43 1449.84 34.58 o 1 2 1 2475.01 2376.08 65.14 o 2 2 1 5278.46 5159.42 53.45 o 3 2 1 1127.99 1201.70 26.93 o 4 2 1 1101.95 1211.77 30.71 o 5 2 1 7.74 11.09 5.17 o 6 2 1 2145.96 2056.25 57.77 o 7 2 1 1159.14 1386.56 64.93 o 8 2 1 6.73 12.53 8.00 o 9 2 1 385.06 399.69 32.68 o 10 2 1 3457.02 3360.90 99.03 o 11 2 1 431.21 352.87 34.15 o 12 2 1 90.67 75.78 21.17 o 13 2 1 267.72 232.70 43.08 o 14 2 1 0.35 -19.85 19.85 o 15 2 1 37.28 38.72 34.38 o 16 2 1 0.02 17.11 35.99 o 17 2 1 94.76 44.28 42.81 o -17 3 1 243.89 319.36 59.82 o -16 3 1 64.92 24.15 22.96 o -15 3 1 34.42 25.24 17.34 o -14 3 1 115.11 93.01 32.20 o -13 3 1 17.90 -1.41 14.23 o -12 3 1 3.07 11.46 9.09 o -11 3 1 2831.35 2709.57 88.45 o -10 3 1 2174.57 2099.33 73.64 o -9 3 1 224.41 228.49 26.32 o -8 3 1 253.89 166.74 16.12 o -7 3 1 296.67 298.91 20.01 o -6 3 1 1227.82 1124.46 50.34 o -5 3 1 0.00 1.93 5.19 o -4 3 1 5031.42 4755.34 81.44 o -3 3 1 645.54 656.21 26.24 o -2 3 1 142.64 125.08 9.64 o -1 3 1 927.42 952.45 20.40 o 0 3 1 2326.29 2300.29 33.14 o 1 3 1 1180.99 1092.17 22.05 o 2 3 1 151.11 198.03 9.61 o 3 3 1 1.42 1.78 3.46 o 4 3 1 1166.31 1119.26 27.42 o 5 3 1 764.26 790.33 27.69 o 6 3 1 12191.56 13002.93 145.30 o 7 3 1 72.28 84.18 13.18 o 8 3 1 302.97 259.78 23.54 o 9 3 1 231.99 263.91 39.93 o 10 3 1 13.83 13.57 12.63 o 11 3 1 385.45 414.00 36.92 o 12 3 1 413.68 458.12 58.15 o 13 3 1 236.06 217.93 34.96 o 14 3 1 476.87 402.61 58.58 o 15 3 1 132.21 88.34 30.38 o 16 3 1 495.17 666.09 97.77 o -17 4 1 139.15 240.05 62.77 o -16 4 1 137.29 146.59 38.43 o -15 4 1 438.75 464.43 74.89 o -14 4 1 72.68 65.31 33.59 o -13 4 1 271.40 269.55 44.51 o -12 4 1 4123.12 4105.81 113.78 o -11 4 1 30.26 18.69 15.88 o -10 4 1 8452.02 8673.04 147.48 o -9 4 1 147.76 173.55 20.21 o -8 4 1 702.68 784.36 39.06 o -7 4 1 1486.58 1430.55 43.28 o -6 4 1 860.77 868.01 30.91 o -5 4 1 0.15 -1.69 2.64 o -4 4 1 9429.55 9402.64 68.79 o -3 4 1 139.94 163.26 8.46 o -2 4 1 20596.05 20422.26 101.38 o -1 4 1 96.02 88.45 7.82 o 0 4 1 28296.56 27421.13 237.04 o 1 4 1 213.45 268.24 10.25 o 2 4 1 77379.23 78232.73 408.77 o 3 4 1 12.15 11.18 5.37 o 4 4 1 3858.07 3677.78 47.01 o 5 4 1 79.23 67.13 7.64 o 6 4 1 10254.21 10303.47 217.58 o 7 4 1 16.02 31.62 8.01 o 8 4 1 2356.81 2370.87 63.62 o 9 4 1 462.78 428.06 33.63 o 10 4 1 994.01 1004.71 54.44 o 11 4 1 90.35 52.58 22.69 o 12 4 1 6224.75 6377.10 149.93 o 13 4 1 19.11 -5.95 14.47 o 14 4 1 221.86 257.69 47.09 o 15 4 1 481.16 420.45 61.93 o 16 4 1 39.74 14.86 27.79 o -16 5 1 19.37 38.94 23.76 o -15 5 1 34.81 48.44 32.77 o -14 5 1 280.65 226.12 44.91 o -13 5 1 89.21 77.93 26.40 o -12 5 1 3146.56 3076.01 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