#------------------------------------------------------------------------------ #$Date: 2009-06-07 09:06:07 +0300 (Sun, 07 Jun 2009) $ #$Revision: 754 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221717.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_2221717_Fobs loop_ _publ_author_name '\"Ozek, Arzu' 'B\"uy\"ukg\"ung\"or, Orhan' 'Albayrak, \,Ci\(gdem' 'Odaba\,so\(glu, Mustafa' _publ_section_title ; (Z)-6-[(5-Chloro-2-hydroxyanilino)methylene]-4-methoxycyclohexa-2,4-dienone 0.25-hydrate ; _journal_coeditor_code HK2658 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1104 _journal_volume 65 _journal_year 2009 _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 103.841 _cell_angle_gamma 90.000 _cell_length_a 21.3670 _cell_length_b 6.7600 _cell_length_c 17.7404 _exptl_crystal_F_000 1162.00 _reflns_d_resolution_high 0.7964 _[local]_cod_data_source_file hk2658Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' arzu12 in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 324.29 _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 14449.24 14883.42 80.23 o 4 0 0 6602.31 7188.41 40.37 o 6 0 0 12975.67 13358.81 77.56 o 8 0 0 18096.44 17180.91 307.56 o 10 0 0 58.40 86.93 10.06 o 12 0 0 8258.80 8517.08 105.60 o 14 0 0 8472.28 9144.96 174.68 o 16 0 0 243.04 232.97 19.06 o 18 0 0 229.39 210.57 10.34 o 20 0 0 1300.19 1250.02 52.85 o 22 0 0 999.44 1012.00 18.86 o 24 0 0 73.03 119.31 16.34 o 26 0 0 0.30 -9.08 17.04 o 1 1 0 6062.87 6028.15 60.87 o 3 1 0 376.62 475.49 26.22 o 5 1 0 1180.98 1150.30 16.74 o 7 1 0 3048.15 2966.79 16.89 o 9 1 0 26.95 61.52 6.96 o 11 1 0 153.93 205.11 8.38 o 13 1 0 112.97 116.81 6.98 o 15 1 0 2.73 10.52 6.82 o 17 1 0 683.64 660.75 12.12 o 19 1 0 2676.66 2669.97 22.16 o 21 1 0 2032.19 2049.72 38.13 o 23 1 0 1995.99 2048.37 36.14 o 25 1 0 143.34 130.40 11.98 o 0 2 0 12034.34 11171.83 53.35 o 2 2 0 839.39 830.08 14.41 o 4 2 0 7967.63 7886.53 56.38 o 6 2 0 1333.18 1343.86 15.58 o 8 2 0 2367.90 2574.02 22.05 o 10 2 0 408.33 398.24 8.88 o 12 2 0 182.71 197.85 8.48 o 14 2 0 3565.09 3552.30 46.57 o 16 2 0 192.92 209.80 8.59 o 18 2 0 1515.21 1546.18 11.62 o 20 2 0 49.52 54.84 8.59 o 22 2 0 31.37 37.40 7.90 o 24 2 0 21.41 17.17 9.58 o 1 3 0 2099.37 2004.26 15.90 o 3 3 0 57.98 115.94 7.83 o 5 3 0 29925.01 31145.55 1371.76 o 7 3 0 4.94 31.47 9.02 o 9 3 0 10603.89 11041.40 193.81 o 11 3 0 2937.00 3018.81 46.04 o 13 3 0 2877.69 2838.91 65.49 o 15 3 0 4760.79 4774.68 34.66 o 17 3 0 1551.75 1564.83 12.90 o 19 3 0 3345.06 3476.94 15.07 o 21 3 0 331.33 340.12 15.46 o 23 3 0 1876.12 1929.99 23.58 o 0 4 0 3480.46 3310.13 24.91 o 2 4 0 88.21 76.54 8.84 o 4 4 0 83.41 42.01 8.88 o 6 4 0 137.40 174.73 9.27 o 8 4 0 6283.01 6305.79 24.03 o 10 4 0 365.38 400.09 8.60 o 12 4 0 1810.70 1812.06 20.43 o 14 4 0 1321.25 1207.25 15.66 o 16 4 0 279.17 297.59 8.96 o 18 4 0 414.86 445.09 10.09 o 20 4 0 754.73 785.61 12.27 o 22 4 0 580.25 616.41 11.04 o 1 5 0 713.98 682.34 11.23 o 3 5 0 424.04 414.95 10.20 o 5 5 0 572.28 534.47 10.76 o 7 5 0 55.50 39.61 9.20 o 9 5 0 261.63 254.46 10.12 o 11 5 0 1684.73 1643.56 34.83 o 13 5 0 373.46 316.61 8.13 o 15 5 0 212.11 205.20 7.95 o 17 5 0 114.00 126.15 7.80 o 19 5 0 37.46 42.36 8.16 o 21 5 0 269.85 213.10 18.47 o 0 6 0 15384.93 15268.43 43.37 o 2 6 0 1439.23 1429.97 44.02 o 4 6 0 4363.81 4290.99 42.41 o 6 6 0 1329.58 1231.51 24.21 o 8 6 0 2104.71 2040.05 15.99 o 10 6 0 1573.59 1463.65 14.34 o 12 6 0 0.21 4.66 7.21 o 14 6 0 28.95 27.32 7.95 o 16 6 0 250.74 259.15 8.62 o 18 6 0 17.74 25.90 10.82 o 1 7 0 7.55 5.93 8.12 o 3 7 0 4624.96 4573.84 127.03 o 5 7 0 224.92 191.29 21.68 o 7 7 0 46.84 37.58 10.23 o 9 7 0 1048.50 932.09 17.45 o 11 7 0 744.42 746.41 44.34 o 13 7 0 22.70 13.55 9.33 o 0 8 0 665.84 688.95 18.26 o 2 8 0 92.09 92.29 11.48 o 4 8 0 483.54 396.13 32.32 o 6 8 0 116.75 148.35 11.84 o 8 8 0 210.79 186.09 12.56 o -25 1 1 20.70 18.05 11.84 o -23 1 1 2056.35 2046.32 74.52 o -21 1 1 1337.80 1378.67 22.26 o -19 1 1 4205.38 4412.65 73.37 o -17 1 1 304.34 304.08 8.75 o -15 1 1 484.05 489.18 12.82 o -13 1 1 4117.03 4187.52 23.31 o -11 1 1 8799.96 8559.90 24.08 o -9 1 1 4823.93 4589.65 21.83 o -7 1 1 334.94 298.50 9.93 o -5 1 1 16418.89 16035.12 61.65 o -3 1 1 7698.50 7394.09 92.03 o -1 1 1 13176.39 12868.40 72.06 o 1 1 1 98.07 150.68 12.41 o 3 1 1 5063.05 5448.49 42.48 o 5 1 1 8974.30 8386.88 211.64 o 7 1 1 39.63 19.45 7.20 o 9 1 1 1578.05 1544.93 17.13 o 11 1 1 1.16 16.47 6.50 o 13 1 1 79.70 53.71 6.70 o 15 1 1 1239.54 1283.21 15.82 o 17 1 1 273.88 278.57 8.63 o 19 1 1 1181.44 1196.74 17.80 o 21 1 1 0.30 14.19 8.36 o 23 1 1 624.83 698.44 10.50 o 25 1 1 2084.67 2095.88 53.23 o -24 2 1 666.35 720.52 11.66 o -22 2 1 32.17 42.92 8.87 o -20 2 1 41.18 52.20 9.52 o -18 2 1 2140.04 2176.80 19.35 o -16 2 1 3436.75 3437.74 37.93 o -14 2 1 6669.17 6781.83 57.01 o -12 2 1 2510.48 2222.01 15.42 o -10 2 1 343.08 477.67 9.84 o -8 2 1 67.01 31.24 9.52 o -6 2 1 5874.28 5738.60 41.00 o -4 2 1 17485.96 17078.25 70.55 o -2 2 1 1094.37 1077.44 22.94 o 0 2 1 12682.76 12065.04 198.18 o 2 2 1 938.62 1037.22 14.98 o 4 2 1 12214.73 11704.34 118.41 o 6 2 1 566.20 480.67 9.45 o 8 2 1 9653.50 9514.28 116.68 o 10 2 1 987.34 1010.79 9.66 o 12 2 1 878.28 855.61 12.00 o 14 2 1 987.59 1012.41 22.32 o 16 2 1 2251.48 2112.15 34.75 o 18 2 1 1230.75 1240.33 16.95 o 20 2 1 1247.67 1282.05 14.30 o 22 2 1 127.18 135.08 8.09 o 24 2 1 557.58 562.12 10.87 o -23 3 1 1639.29 1656.56 60.74 o -21 3 1 235.21 235.02 9.94 o -19 3 1 63.36 56.59 7.44 o -17 3 1 94.27 117.92 8.79 o -15 3 1 43.98 65.51 12.57 o -13 3 1 350.28 392.77 7.93 o -11 3 1 2215.87 2276.21 53.43 o -9 3 1 2202.51 2309.83 17.72 o -7 3 1 43.98 31.04 8.91 o -5 3 1 535.73 653.01 12.10 o -3 3 1 1017.56 862.40 12.10 o -1 3 1 251.53 203.39 9.70 o 1 3 1 11.52 23.32 9.02 o 3 3 1 3151.94 3447.81 19.58 o 5 3 1 7865.40 8100.99 40.70 o 7 3 1 927.87 905.91 12.22 o 9 3 1 15.45 22.20 6.38 o 11 3 1 829.46 965.45 18.22 o 13 3 1 292.65 298.05 8.38 o 15 3 1 1264.62 1291.57 10.85 o 17 3 1 4838.31 4813.73 17.21 o 19 3 1 3412.11 3467.46 14.90 o 21 3 1 154.06 143.83 8.87 o 23 3 1 2.39 15.02 9.51 o -22 4 1 4.03 10.39 9.43 o -20 4 1 876.92 877.68 25.76 o -18 4 1 4.41 14.23 7.28 o -16 4 1 3.17 18.89 9.80 o -14 4 1 2821.06 2839.97 19.24 o -12 4 1 818.94 824.29 9.20 o -10 4 1 348.42 408.45 11.69 o -8 4 1 1.87 -2.33 9.44 o -6 4 1 163.72 201.08 10.67 o -4 4 1 2.51 24.14 8.66 o -2 4 1 268.19 194.67 9.41 o 0 4 1 601.13 513.86 9.40 o 2 4 1 414.54 495.58 14.88 o 4 4 1 565.33 635.11 9.86 o 6 4 1 590.05 636.10 10.95 o 8 4 1 5169.04 5580.13 51.64 o 10 4 1 19.41 43.29 7.51 o 12 4 1 469.81 476.26 16.95 o 14 4 1 1329.59 1341.80 44.57 o 16 4 1 947.16 1016.25 13.08 o 18 4 1 226.60 228.65 9.22 o 20 4 1 1227.84 1204.81 18.48 o 22 4 1 1114.31 1150.73 28.35 o -21 5 1 273.83 258.20 21.80 o -19 5 1 2192.88 2367.67 52.07 o -17 5 1 4.89 16.61 8.67 o -15 5 1 736.54 749.02 10.16 o -13 5 1 1886.79 1786.93 14.37 o -11 5 1 4315.03 4333.94 30.26 o -9 5 1 5.70 9.41 9.98 o -7 5 1 510.32 476.14 10.67 o -5 5 1 843.48 879.09 11.45 o -3 5 1 2764.33 2653.60 65.56 o -1 5 1 1781.62 1757.61 13.73 o 1 5 1 255.85 242.75 9.84 o 3 5 1 34.47 58.35 26.22 o 5 5 1 6403.78 6590.86 40.14 o 7 5 1 413.04 467.99 10.88 o 9 5 1 227.55 264.37 9.27 o 11 5 1 190.03 229.37 8.29 o 13 5 1 222.71 308.70 7.70 o 15 5 1 109.56 96.94 7.79 o 17 5 1 1643.13 1681.41 13.45 o 19 5 1 152.02 192.68 17.74 o -18 6 1 327.90 329.32 22.99 o -16 6 1 1040.58 1120.41 24.54 o -14 6 1 304.37 340.88 9.54 o -12 6 1 38.08 34.49 6.41 o -10 6 1 278.55 263.49 10.80 o -8 6 1 1399.98 1318.90 15.03 o -6 6 1 1695.89 1834.38 21.79 o -4 6 1 3401.42 3514.82 26.27 o -2 6 1 39.18 55.14 9.52 o 0 6 1 317.38 317.25 8.52 o 2 6 1 204.10 192.89 16.69 o 4 6 1 1240.01 1205.81 40.34 o 6 6 1 385.75 413.50 10.94 o 8 6 1 324.68 243.74 9.98 o 10 6 1 13.25 30.37 7.22 o 12 6 1 1251.17 1209.63 17.82 o 14 6 1 1.38 6.15 8.85 o 16 6 1 4.46 17.91 9.18 o 18 6 1 0.48 4.40 8.41 o -13 7 1 63.42 59.53 9.39 o -11 7 1 8.75 6.09 10.73 o -9 7 1 862.55 890.68 47.05 o -7 7 1 4.67 6.46 8.38 o -5 7 1 1651.42 1599.60 23.95 o -3 7 1 13.65 29.69 10.02 o -1 7 1 326.15 313.56 9.50 o 1 7 1 263.23 247.93 17.15 o 3 7 1 351.96 383.83 9.67 o 5 7 1 27.98 44.11 12.66 o 7 7 1 208.19 167.23 10.87 o 9 7 1 137.15 130.15 9.14 o 11 7 1 153.34 159.14 8.20 o 13 7 1 326.96 282.25 17.34 o -8 8 1 775.76 719.80 19.82 o -6 8 1 445.59 371.95 12.69 o -4 8 1 676.04 647.18 14.12 o -2 8 1 1.25 10.71 8.82 o 0 8 1 442.38 446.40 12.48 o 2 8 1 115.07 94.44 11.44 o 4 8 1 469.18 517.52 13.57 o 6 8 1 10.78 7.97 11.55 o 8 8 1 536.59 504.23 23.24 o -26 0 2 262.85 269.39 18.15 o -24 0 2 3774.33 3833.07 27.94 o -22 0 2 289.69 292.08 16.14 o -20 0 2 1061.35 1092.28 19.06 o -18 0 2 3183.74 3118.60 22.69 o -16 0 2 83.52 68.38 13.92 o -14 0 2 15826.57 15428.39 51.64 o -12 0 2 3405.14 3523.71 78.67 o -10 0 2 2779.87 2660.26 56.38 o -8 0 2 340.82 259.40 16.74 o -6 0 2 58586.34 52986.21 145.03 o -2 0 2 499.35 634.50 21.68 o 0 0 2 5070.91 4849.07 222.69 o 2 0 2 14594.90 14502.83 53.92 o 4 0 2 16254.44 15155.05 324.31 o 6 0 2 48112.31 45409.01 341.30 o 8 0 2 82.07 102.20 10.52 o 10 0 2 5.18 4.22 8.47 o 12 0 2 979.94 812.37 10.85 o 14 0 2 3106.52 2840.07 45.39 o 16 0 2 9.66 11.59 9.34 o 18 0 2 259.42 268.46 13.51 o 20 0 2 608.59 675.33 24.16 o 22 0 2 3410.24 3442.52 134.14 o 24 0 2 1141.60 1159.25 20.68 o -25 1 2 203.13 215.33 12.12 o -23 1 2 940.76 914.46 16.84 o -21 1 2 327.31 313.86 9.42 o -19 1 2 287.23 291.67 9.46 o -17 1 2 161.24 189.70 8.30 o -15 1 2 652.64 622.28 19.59 o -13 1 2 486.67 508.28 9.42 o -11 1 2 1754.59 1653.74 20.63 o -9 1 2 283.73 220.18 9.65 o -7 1 2 122.75 170.57 13.80 o -5 1 2 28832.52 28235.32 104.16 o -3 1 2 7541.44 7632.87 108.62 o -1 1 2 13999.35 13247.00 48.10 o 1 1 2 7568.13 7246.43 34.14 o 3 1 2 5383.21 5630.89 20.76 o 5 1 2 32.53 21.64 6.86 o 7 1 2 3396.32 3330.97 30.96 o 9 1 2 9160.85 9083.36 124.33 o 11 1 2 4441.58 4395.43 35.03 o 13 1 2 8981.23 9128.41 148.50 o 15 1 2 40.76 57.63 6.65 o 17 1 2 34.78 33.05 6.85 o 19 1 2 718.83 717.65 16.25 o 21 1 2 122.05 137.87 8.89 o 23 1 2 28.29 24.63 7.99 o 25 1 2 37.92 34.66 9.93 o -24 2 2 592.40 641.60 11.00 o -22 2 2 1426.91 1531.48 19.05 o -20 2 2 155.00 182.22 9.36 o -18 2 2 2114.63 2221.44 15.01 o -16 2 2 43.17 62.23 7.00 o -14 2 2 49.04 69.37 19.70 o -12 2 2 458.59 518.94 8.58 o -10 2 2 2707.59 3033.41 47.12 o -8 2 2 7539.86 7858.91 83.86 o -6 2 2 323.40 283.60 12.19 o -4 2 2 290.22 270.21 12.49 o -2 2 2 1176.31 1263.01 15.87 o 0 2 2 574.01 577.87 34.44 o 2 2 2 0.43 5.84 8.44 o 4 2 2 4736.96 4778.41 19.29 o 6 2 2 300.23 267.57 7.11 o 8 2 2 837.72 1106.63 10.05 o 10 2 2 2701.55 2598.29 30.78 o 12 2 2 727.20 687.49 17.65 o 14 2 2 4337.14 4352.33 33.34 o 16 2 2 3060.33 3183.79 22.33 o 18 2 2 1263.24 1298.22 16.28 o 20 2 2 793.54 803.93 21.06 o 22 2 2 583.56 561.49 10.29 o 24 2 2 88.90 84.08 9.86 o -23 3 2 984.19 1016.24 30.07 o -21 3 2 1020.67 1080.86 23.33 o -19 3 2 7663.26 7877.59 85.54 o -17 3 2 415.39 426.04 13.41 o -15 3 2 1004.74 1045.51 11.05 o -13 3 2 17.92 10.14 8.62 o -11 3 2 1780.98 1793.09 26.88 o -9 3 2 8096.12 8183.26 35.35 o -7 3 2 2796.12 2733.50 19.93 o -5 3 2 678.52 581.97 9.81 o -3 3 2 736.29 641.58 11.25 o -1 3 2 9044.84 9533.56 173.52 o 1 3 2 7334.07 7191.35 38.43 o 3 3 2 4236.74 4739.25 39.28 o 5 3 2 252.97 177.15 7.06 o 7 3 2 85.91 181.04 7.90 o 9 3 2 8413.36 8381.17 45.01 o 11 3 2 1713.02 1598.92 14.22 o 13 3 2 1660.96 1590.19 28.82 o 15 3 2 925.71 962.08 26.79 o 17 3 2 73.69 70.18 7.66 o 19 3 2 11.12 17.44 7.48 o 21 3 2 1527.66 1591.53 22.66 o 23 3 2 678.66 653.03 13.82 o -22 4 2 270.05 264.56 14.24 o -20 4 2 12.61 26.04 9.38 o -18 4 2 0.74 16.29 8.97 o -16 4 2 232.16 214.63 9.15 o -14 4 2 1.69 4.25 8.97 o -12 4 2 2084.80 2254.10 17.51 o -10 4 2 1446.94 1370.68 14.65 o -8 4 2 187.60 179.53 10.66 o -6 4 2 2583.02 2542.77 16.60 o -4 4 2 46.66 67.18 7.33 o -2 4 2 2461.19 2417.48 14.38 o 0 4 2 2788.36 2897.84 25.57 o 2 4 2 3522.67 3436.01 47.60 o 4 4 2 2090.33 1949.98 14.16 o 6 4 2 326.05 263.30 7.10 o 8 4 2 387.07 420.61 7.58 o 10 4 2 271.94 263.56 8.21 o 12 4 2 5.39 23.42 6.76 o 14 4 2 2199.14 2155.64 15.42 o 16 4 2 651.07 639.02 18.21 o 18 4 2 3222.94 3337.26 40.82 o 20 4 2 189.40 205.87 9.84 o 22 4 2 1019.59 983.85 43.20 o -21 5 2 171.33 148.90 12.42 o -19 5 2 11.87 23.35 10.33 o -17 5 2 297.15 271.81 8.47 o -15 5 2 24.29 23.95 8.09 o -13 5 2 18.32 14.22 8.79 o -11 5 2 13.07 19.77 10.41 o -9 5 2 39.38 28.45 11.45 o -7 5 2 1348.11 1256.02 11.49 o -5 5 2 1689.32 1750.85 36.96 o -3 5 2 83.95 81.55 9.23 o -1 5 2 1139.56 1166.80 21.03 o 1 5 2 2282.70 2214.81 14.69 o 3 5 2 14.47 17.93 7.39 o 5 5 2 976.72 964.91 9.91 o 7 5 2 2148.61 2150.94 25.83 o 9 5 2 503.07 416.92 10.92 o 11 5 2 157.91 167.25 7.31 o 13 5 2 91.65 71.92 7.17 o 15 5 2 73.34 66.82 8.69 o 17 5 2 780.52 806.71 10.65 o 19 5 2 133.74 148.95 11.24 o -18 6 2 119.62 120.28 9.52 o -16 6 2 10.23 18.00 8.23 o -14 6 2 673.70 728.43 37.50 o -12 6 2 204.54 174.88 11.48 o -10 6 2 2665.94 2621.57 77.61 o -8 6 2 3073.46 2966.29 15.57 o -6 6 2 120.43 114.75 9.98 o -4 6 2 1137.68 1165.09 14.02 o -2 6 2 62.62 84.27 9.41 o 0 6 2 1568.73 1601.24 12.61 o 2 6 2 249.09 240.75 23.45 o 4 6 2 3425.19 3246.65 17.15 o 6 6 2 221.42 240.60 10.09 o 8 6 2 576.90 495.44 9.04 o 10 6 2 159.57 170.72 9.40 o 12 6 2 83.31 105.30 7.71 o 14 6 2 591.26 629.95 14.00 o 16 6 2 57.70 64.72 8.28 o -15 7 2 677.34 591.38 20.57 o -13 7 2 15.65 14.55 7.89 o -11 7 2 12.49 18.51 10.80 o -9 7 2 29.34 49.16 10.80 o -7 7 2 5.14 7.97 10.34 o -5 7 2 113.84 117.88 11.30 o -3 7 2 329.63 300.86 15.63 o -1 7 2 65.64 71.57 9.03 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