#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/78/2207806.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_2207806_Fobs loop_ _publ_author_name '\,Cal\?iundefinedskan, Nezihe' 'Da\^g, Cemile' 'Soylu, Mustafa Serkan' 'Cukurovali, Alaaddin' 'Koksal, Nurettin Aykut' _publ_section_title ; 2-Amino-4-(3-methyl-3-p-xylylcyclobutyl)-1,3-thiazole ; _journal_coeditor_code IS6162 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o174 _journal_page_last o176 _journal_volume 62 _journal_year 2006 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 20.7083 _cell_length_b 20.7083 _cell_length_c 18.2954 _exptl_crystal_F_000 2628.00 _reflns_d_resolution_high 0.7628 _[local]_cod_data_source_file is6162Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nezihe13' _shelx_refln_list_code 4 _shelx_f_calc_maximum 446.43 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 -1 2 0 343.96 95.96 50.32 o 0 3 0 27377.83 27279.98 442.44 o -2 4 0 31090.69 32263.27 408.46 o -4 5 0 60163.96 58207.92 947.59 o -1 5 0 4718.47 4890.09 83.91 o -3 6 0 44201.15 41907.77 1933.77 o 0 6 0 34356.31 34148.27 468.15 o -5 7 0 49104.44 46237.05 722.22 o -2 7 0 10402.45 10379.62 179.21 o -7 8 0 3674.52 3843.29 63.41 o -4 8 0 8056.07 8537.71 131.47 o -1 8 0 10268.12 10868.35 212.71 o -6 9 0 1907.87 1939.06 36.61 o -3 9 0 3421.58 3167.90 38.28 o 0 9 0 6754.59 6708.20 104.91 o -8 10 0 710.65 1031.03 19.86 o -5 10 0 20990.15 20752.05 293.19 o -2 10 0 17735.15 19103.62 311.20 o -10 11 0 18722.77 20432.81 345.39 o -7 11 0 1260.70 1236.13 20.62 o -4 11 0 17742.32 16301.03 234.19 o -1 11 0 1558.94 1458.11 33.66 o -9 12 0 3959.76 4223.42 59.21 o -6 12 0 838.57 740.15 19.44 o -3 12 0 3765.49 3505.70 66.10 o 0 12 0 6482.99 6564.44 113.63 o -11 13 0 1304.26 1046.82 19.04 o -8 13 0 43.60 76.79 20.57 o -5 13 0 1253.57 1295.19 20.09 o -2 13 0 495.44 482.13 20.03 o -13 14 0 3789.06 3792.70 69.17 o -10 14 0 1224.40 1174.89 19.77 o -7 14 0 604.40 672.96 20.14 o -4 14 0 1050.32 984.12 25.91 o -1 14 0 122.77 117.67 18.24 o -12 15 0 30.37 67.15 17.54 o -9 15 0 5068.17 4995.53 97.83 o -6 15 0 36.15 76.71 18.52 o -3 15 0 2588.20 2409.20 35.26 o 0 15 0 210.48 206.36 18.20 o -14 16 0 3243.13 3053.67 48.83 o -11 16 0 92.41 70.18 18.65 o -8 16 0 446.04 377.45 19.14 o -5 16 0 3758.66 3574.89 49.72 o -2 16 0 8.84 -16.70 19.03 o -16 17 0 84.44 88.92 18.06 o -13 17 0 2659.61 2622.05 45.95 o -10 17 0 5948.15 5801.93 117.89 o -7 17 0 108.80 166.35 18.19 o -4 17 0 1719.53 1633.39 33.98 o -1 17 0 58.85 134.49 19.53 o -15 18 0 6862.15 6802.84 100.85 o -12 18 0 96.19 117.58 19.44 o -9 18 0 515.98 415.79 19.18 o -6 18 0 20.77 32.22 18.11 o -3 18 0 285.41 298.82 18.46 o 0 18 0 140.16 181.92 18.15 o -17 19 0 692.36 815.88 19.09 o -14 19 0 4.11 16.98 19.14 o -11 19 0 30.16 44.11 18.46 o -8 19 0 908.09 883.57 22.60 o -5 19 0 57.01 47.36 18.13 o -2 19 0 37.29 74.56 18.37 o -19 20 0 85.67 88.46 18.76 o -16 20 0 225.76 185.42 18.24 o -13 20 0 253.84 256.32 18.50 o -10 20 0 11.47 48.00 18.99 o -7 20 0 1272.95 1301.00 26.40 o -4 20 0 7.78 44.91 18.52 o -1 20 0 130.03 127.75 20.25 o -18 21 0 42.25 68.69 18.83 o -15 21 0 188.68 211.46 20.38 o -12 21 0 1427.03 1452.19 29.91 o -9 21 0 67.47 100.64 19.79 o -6 21 0 196.24 240.28 18.99 o -3 21 0 42.01 38.82 18.78 o 0 21 0 201.41 219.59 21.26 o -20 22 0 31.86 63.42 19.46 o -17 22 0 390.55 461.73 20.39 o -14 22 0 117.56 143.78 19.10 o -11 22 0 430.97 339.08 19.73 o -8 22 0 672.30 684.12 21.05 o -5 22 0 9.36 26.31 18.71 o -2 22 0 767.60 782.79 24.18 o -22 23 0 322.20 267.27 22.48 o -19 23 0 638.06 605.23 21.72 o -16 23 0 128.92 87.07 19.64 o -13 23 0 649.64 686.40 27.04 o -10 23 0 854.11 797.58 20.86 o -7 23 0 50.12 78.30 20.12 o -4 23 0 136.56 176.48 20.12 o -1 23 0 4.02 19.49 21.13 o -21 24 0 229.57 214.89 20.55 o -18 24 0 16.57 14.08 20.22 o -15 24 0 407.33 413.81 20.69 o -12 24 0 111.83 103.80 20.24 o -9 24 0 524.03 601.20 21.94 o -6 24 0 97.63 112.09 21.61 o -3 24 0 55.62 77.26 21.48 o -20 25 0 40.36 56.74 22.63 o -17 25 0 85.07 49.48 21.35 o -14 25 0 77.56 99.02 20.94 o -11 25 0 525.60 562.06 21.41 o -8 25 0 114.12 165.61 22.01 o -5 25 0 0.01 17.72 22.59 o -19 26 0 86.04 113.00 23.08 o -16 26 0 72.34 77.68 22.34 o -13 26 0 23.79 19.24 21.90 o -10 26 0 8.44 21.89 21.30 o -7 26 0 116.42 80.81 23.06 o -15 27 0 0.39 -37.11 69.97 o -12 27 0 167.59 109.44 31.79 o -3 2 1 87733.23 82496.93 1131.30 o 0 2 1 15835.12 16155.25 211.50 o -5 3 1 106.82 116.69 27.45 o -2 3 1 16704.28 15833.41 202.95 o 1 3 1 87315.27 84317.12 1501.82 o -7 4 1 0.30 67.87 24.46 o -4 4 1 44120.20 41776.51 581.02 o -1 4 1 14253.84 15530.83 224.38 o 2 4 1 55052.15 53778.63 887.26 o -9 5 1 1204.46 1088.86 21.16 o -6 5 1 31731.18 31279.88 475.68 o -3 5 1 496.77 435.43 26.94 o 0 5 1 3696.37 3673.22 51.39 o 3 5 1 32367.07 30756.23 465.67 o -11 6 1 7379.22 7599.12 149.88 o -8 6 1 5986.59 6512.39 104.66 o -5 6 1 15641.67 16811.55 247.40 o -2 6 1 1061.42 819.96 28.12 o 1 6 1 19961.10 17398.08 260.02 o 4 6 1 501.43 607.54 21.30 o -13 7 1 227.23 224.12 19.27 o -10 7 1 6241.11 6188.65 86.93 o -7 7 1 21820.56 22589.22 357.92 o -4 7 1 9522.72 8989.39 119.31 o -1 7 1 530.66 379.19 23.19 o 2 7 1 506.12 555.62 20.48 o 5 7 1 1381.79 1372.19 24.84 o -15 8 1 767.76 776.86 23.56 o -12 8 1 876.89 796.10 22.95 o -9 8 1 11857.01 13378.18 193.89 o -6 8 1 5277.30 4701.44 72.44 o -3 8 1 9856.72 10033.09 121.89 o 0 8 1 3612.82 3728.32 64.83 o 3 8 1 4661.62 4716.48 74.40 o 6 8 1 269.39 245.47 19.82 o -17 9 1 1411.31 1318.79 22.59 o -14 9 1 2615.96 2611.95 36.57 o -11 9 1 77.74 85.31 18.13 o -8 9 1 2395.23 2439.20 43.57 o -5 9 1 4.51 32.61 20.55 o -2 9 1 1931.66 2333.68 32.91 o 1 9 1 122.11 90.51 19.28 o 4 9 1 1643.98 1620.20 32.38 o 7 9 1 3020.69 2938.51 54.52 o -19 10 1 2850.30 2986.49 55.11 o -16 10 1 1106.11 1230.55 29.32 o -13 10 1 411.89 433.61 18.46 o -10 10 1 1009.74 1143.52 20.91 o -7 10 1 1578.19 1583.94 20.56 o -4 10 1 26630.41 26398.16 412.05 o -1 10 1 17652.64 18446.86 372.66 o 2 10 1 297.24 344.71 18.83 o 5 10 1 91.64 142.61 19.61 o 8 10 1 2093.78 2286.25 42.95 o -21 11 1 1052.28 1048.67 26.66 o -18 11 1 31.11 25.63 18.90 o -15 11 1 26.01 17.14 18.16 o -12 11 1 1048.92 861.89 19.06 o -9 11 1 19698.07 19635.19 281.69 o -6 11 1 249.25 286.88 19.78 o -3 11 1 17046.61 16381.28 247.01 o 0 11 1 15313.09 15347.31 228.30 o 3 11 1 1698.84 1721.30 33.29 o 6 11 1 7529.44 7257.04 156.87 o 9 11 1 177.78 216.88 19.28 o -23 12 1 640.03 715.45 20.70 o -20 12 1 555.12 578.81 19.87 o -17 12 1 312.70 324.66 17.32 o -14 12 1 156.50 141.17 19.51 o -11 12 1 1806.78 1557.55 27.09 o -8 12 1 10318.25 9837.19 142.60 o -5 12 1 30.46 50.08 18.47 o -2 12 1 581.65 629.04 21.24 o 1 12 1 139.85 222.42 18.65 o 4 12 1 1718.50 1929.00 26.29 o 7 12 1 127.73 95.55 18.58 o 10 12 1 11.89 4.75 19.73 o -25 13 1 102.10 148.83 21.19 o -22 13 1 427.27 377.61 20.51 o -19 13 1 291.72 325.55 23.21 o -16 13 1 1134.41 1146.72 21.42 o -13 13 1 1050.89 999.66 19.74 o -10 13 1 7502.35 7648.72 119.29 o -7 13 1 405.42 371.43 19.46 o -4 13 1 711.22 781.82 18.97 o -1 13 1 0.20 -12.13 18.52 o 2 13 1 4.07 4.81 17.81 o 5 13 1 3680.02 3645.59 66.62 o 8 13 1 844.80 866.17 28.03 o 11 13 1 41.46 105.87 20.70 o -27 14 1 887.52 691.52 64.07 o -24 14 1 291.19 308.50 20.98 o -21 14 1 1723.23 1600.11 37.12 o -18 14 1 670.65 715.68 18.29 o -15 14 1 2107.53 2062.09 24.01 o -12 14 1 2165.87 2108.31 39.16 o -9 14 1 1244.33 1140.50 24.28 o -6 14 1 3036.57 3104.17 51.26 o -3 14 1 2034.50 2256.71 36.05 o 0 14 1 1006.75 1010.38 28.71 o 3 14 1 1686.49 1751.96 19.77 o 6 14 1 632.55 655.11 19.88 o 9 14 1 65.32 53.97 20.73 o 12 14 1 141.68 158.73 21.99 o -26 15 1 297.08 322.16 22.11 o -23 15 1 314.32 308.27 24.86 o -20 15 1 950.61 810.37 23.62 o -17 15 1 3100.44 3229.00 63.16 o -14 15 1 26.86 27.96 18.35 o -11 15 1 518.72 536.54 18.55 o -8 15 1 1456.43 1716.18 32.31 o -5 15 1 1198.50 1295.28 25.94 o -2 15 1 2832.56 2668.65 48.67 o 1 15 1 11.11 19.24 17.58 o 4 15 1 157.37 232.35 18.12 o 7 15 1 1408.35 1373.01 35.44 o 10 15 1 101.67 87.16 21.28 o -25 16 1 6.17 -0.11 21.43 o -22 16 1 490.77 554.54 24.35 o -19 16 1 3.47 4.31 18.15 o -16 16 1 193.55 176.75 18.25 o -13 16 1 1693.45 1551.62 19.86 o -10 16 1 333.51 355.90 20.13 o -7 16 1 600.69 557.50 18.71 o -4 16 1 6157.27 5726.89 86.75 o -1 16 1 432.73 511.75 19.99 o 2 16 1 2162.10 2168.73 42.00 o 5 16 1 56.47 64.36 19.52 o 8 16 1 16.07 45.02 19.66 o -24 17 1 49.62 75.03 20.89 o -21 17 1 0.36 -4.39 19.86 o -18 17 1 70.68 104.28 19.05 o -15 17 1 104.64 98.36 17.65 o -12 17 1 0.47 -2.06 18.99 o -9 17 1 4655.35 4585.87 96.08 o -6 17 1 2548.67 2214.40 54.21 o -3 17 1 977.18 1047.81 18.99 o 0 17 1 488.25 548.51 22.61 o 3 17 1 15.30 41.90 18.37 o 6 17 1 252.19 272.62 19.83 o 9 17 1 45.33 43.64 21.99 o -26 18 1 14.53 39.55 22.84 o -23 18 1 85.56 87.41 21.14 o -20 18 1 1414.05 1398.66 36.64 o -17 18 1 9.81 -2.46 18.16 o -14 18 1 1171.77 1229.66 18.97 o -11 18 1 530.55 507.84 19.73 o -8 18 1 2618.93 2602.30 50.57 o -5 18 1 1428.90 1486.01 26.93 o -2 18 1 330.44 312.36 18.97 o 1 18 1 153.91 227.48 18.50 o 4 18 1 134.02 157.20 19.51 o 7 18 1 384.46 435.78 21.90 o -25 19 1 12.35 12.02 21.84 o -22 19 1 1320.94 1286.22 32.28 o -19 19 1 287.67 301.10 19.74 o -16 19 1 333.04 326.41 18.66 o -13 19 1 0.70 22.76 19.06 o -10 19 1 3567.15 3379.42 59.84 o -7 19 1 29.35 47.61 18.71 o -4 19 1 71.91 68.23 17.97 o -1 19 1 48.55 41.85 19.60 o 2 19 1 105.81 108.67 19.28 o 5 19 1 97.22 87.31 22.17 o -24 20 1 10.89 15.87 20.91 o -21 20 1 2439.63 2345.01 62.80 o -18 20 1 386.13 440.32 18.98 o -15 20 1 5.96 29.77 19.08 o -12 20 1 496.88 434.32 18.41 o -9 20 1 91.05 174.85 20.19 o -6 20 1 4.71 -5.69 18.10 o -3 20 1 402.83 350.24 18.84 o 0 20 1 58.75 95.79 20.03 o 3 20 1 498.18 510.39 20.95 o -23 21 1 597.88 609.79 27.75 o -20 21 1 4.57 32.42 18.99 o -17 21 1 167.06 176.64 18.87 o -14 21 1 568.36 522.36 21.17 o -11 21 1 0.33 20.76 19.61 o -8 21 1 251.28 308.60 19.93 o -5 21 1 145.56 183.78 18.91 o -2 21 1 42.59 53.09 19.17 o 1 21 1 345.55 370.60 21.78 o 4 21 1 138.13 107.95 22.73 o -22 22 1 0.04 0.08 21.90 o -19 22 1 26.59 25.95 19.62 o -16 22 1 0.43 13.36 18.67 o -13 22 1 969.58 972.92 25.80 o -10 22 1 112.59 138.04 19.74 o -7 22 1 69.63 89.88 18.69 o -4 22 1 1701.10 1637.47 38.63 o -1 22 1 252.03 207.27 19.72 o 2 22 1 724.47 642.36 23.60 o -21 23 1 560.98 556.30 22.68 o -18 23 1 64.90 48.48 20.14 o -15 23 1 373.85 438.62 20.01 o -12 23 1 359.11 348.64 19.94 o -9 23 1 219.07 299.97 20.00 o -6 23 1 3.58 18.15 19.33 o -3 23 1 76.41 90.42 20.27 o 0 23 1 47.28 43.49 20.97 o -20 24 1 3.44 15.68 22.24 o -17 24 1 7.68 23.23 20.13 o -14 24 1 649.46 722.97 28.07 o -11 24 1 328.53 341.67 21.03 o -8 24 1 66.57 68.91 21.39 o -5 24 1 12.25 5.62 20.33 o -2 24 1 3.00 -14.99 21.52 o -19 25 1 43.08 64.59 20.93 o -16 25 1 381.84 406.53 20.91 o -13 25 1 390.24 404.66 24.38 o -10 25 1 14.29 41.10 21.45 o -7 25 1 6.12 33.01 22.20 o -4 25 1 10.72 22.86 21.14 o -18 26 1 36.38 33.35 21.54 o -15 26 1 287.31 265.96 21.81 o -12 26 1 32.50 32.82 21.78 o -9 26 1 129.84 105.65 22.23 o -14 27 1 199.63 237.90 27.30 o 0 1 2 2.28 -5.71 43.13 o -2 2 2 4719.95 4330.16 66.74 o 1 2 2 187784.13 175176.63 4189.34 o -4 3 2 12952.33 12524.66 172.78 o -1 3 2 17926.69 17127.17 207.14 o 2 3 2 199296.78 177118.45 92318.05 o -6 4 2 536.23 683.75 29.93 o 0 4 2 299.58 412.48 29.89 o 3 4 2 27834.22 26690.79 424.48 o -8 5 2 17741.24 17889.42 326.48 o -5 5 2 14708.55 13681.94 308.23 o -2 5 2 8319.47 7846.74 453.70 o 1 5 2 385.25 384.18 25.39 o 4 5 2 5163.13 4584.36 77.37 o -10 6 2 433.47 484.97 21.64 o -7 6 2 5212.56 5047.46 68.50 o -4 6 2 4190.67 3680.85 47.11 o -1 6 2 3385.00 3501.20 63.40 o 2 6 2 2.99 39.94 20.98 o 5 6 2 2696.98 2570.81 36.61 o -12 7 2 7595.75 7594.73 154.77 o -9 7 2 11429.23 12323.93 209.70 o -6 7 2 65616.75 62961.54 908.17 o -3 7 2 3689.47 3737.15 56.72 o 0 7 2 187.96 202.00 21.27 o 3 7 2 16794.52 17040.27 238.08 o 6 7 2 50.35 69.71 18.52 o -14 8 2 3.02 10.45 19.68 o -11 8 2 4724.59 4303.75 78.81 o -8 8 2 24.43 18.64 20.32 o -5 8 2 11855.06 11119.38 161.16 o -2 8 2 9700.45 9867.28 142.93 o 1 8 2 6171.96 6120.83 102.09 o 4 8 2 17561.34 17270.37 263.84 o 7 8 2 4814.42 4649.35 93.94 o -16 9 2 20.24 41.03 19.54 o -13 9 2 2329.65 2479.56 45.83 o -10 9 2 215.22 375.50 18.81 o -7 9 2 912.26 792.35 20.55 o -4 9 2 2417.36 2781.85 45.81 o -1 9 2 51780.04 51615.36 991.25 o 2 9 2 6074.26 5365.65 95.21 o 5 9 2 1109.55 1094.35 22.66 o 8 9 2 122.96 126.20 18.85 o -18 10 2 17.91 16.59 18.72 o -15 10 2 257.93 293.27 19.50 o -12 10 2 1642.71 1722.76 30.71 o -9 10 2 7323.18 7575.75 137.96 o -6 10 2 548.04 519.09 21.32 o -3 10 2 3713.66 3512.39 51.65 o 0 10 2 3883.69 3477.74 36.40 o 3 10 2 3815.50 3343.51 55.39 o 6 10 2 4963.88 4827.29 99.32 o 9 10 2 35.68 44.84 19.21 o -20 11 2 10.27 -0.72 19.17 o -17 11 2 2.49 22.86 19.08 o -14 11 2 1.67 26.23 18.40 o -11 11 2 198.33 190.76 18.45 o -8 11 2 2196.69 2131.40 32.01 o -5 11 2 13813.80 12661.95 205.62 o -2 11 2 6549.37 6903.35 111.45 o 1 11 2 3521.12 3399.19 54.57 o 4 11 2 93.19 97.56 18.57 o 7 11 2 547.32 571.11 23.05 o 10 11 2 165.99 202.52 19.71 o -22 12 2 1.52 40.65 18.64 o -19 12 2 452.31 460.30 20.00 o -16 12 2 845.41 843.36 23.21 o -13 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