#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/43/2234323.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_2234323_Fobs loop_ _publ_author_name 'Zhang, Wei-Guang' _publ_section_title ; 4-Chloro-N'-(3,5-dibromo-2-hydroxybenzylidene)benzohydrazide ; _journal_coeditor_code LH5429 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1209 _journal_volume 68 _journal_year 2012 _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 101.836 _cell_angle_gamma 90.000 _cell_length_a 21.0503 _cell_length_b 9.9895 _cell_length_c 30.1848 _exptl_crystal_F_000 3360.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file lh5429Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1488.71 _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 4 0 0 381573.06 370645.59 11628.86 o 6 0 0 201.20 117.68 165.41 o 8 0 0 347.90 245.83 180.09 o 10 0 0 4449.32 5074.91 419.69 o 12 0 0 4971.85 5924.67 510.80 o 14 0 0 3408.79 3441.79 423.86 o 16 0 0 3027.69 2959.36 477.36 o 18 0 0 0.03 -163.23 508.11 o 20 0 0 1253.57 1708.88 739.49 o 22 0 0 2.26 250.89 816.57 o 24 0 0 295.48 855.44 931.28 o 1 1 0 3926.20 4117.29 211.99 o 3 1 0 5021.29 4990.24 152.91 o 5 1 0 35340.41 33113.37 653.10 o 7 1 0 4071.43 4131.25 175.19 o 9 1 0 8294.43 8527.83 287.91 o 11 1 0 7018.29 7725.98 300.37 o 13 1 0 14.35 -125.52 226.63 o 15 1 0 25990.30 25966.06 675.80 o 17 1 0 590.49 679.10 332.45 o 19 1 0 3841.40 3368.71 471.04 o 21 1 0 1772.75 2415.70 574.78 o 23 1 0 3.29 -31.35 606.61 o 0 2 0 195447.53 188242.27 4872.25 o 2 2 0 3536.04 3591.70 147.48 o 4 2 0 3347.05 3468.76 138.62 o 6 2 0 5684.94 5316.65 292.01 o 8 2 0 1808.48 2086.18 212.67 o 10 2 0 7238.30 7577.47 493.10 o 12 2 0 15069.49 15309.41 543.31 o 14 2 0 2115.89 1937.65 505.34 o 16 2 0 1708.00 1719.30 681.51 o 18 2 0 2145.22 1454.01 622.09 o 20 2 0 263.73 414.51 454.03 o 22 2 0 11.06 -155.49 506.63 o 24 2 0 239.25 826.50 979.47 o 1 3 0 39286.19 37793.98 801.90 o 3 3 0 6211.37 6801.62 218.39 o 5 3 0 3025.25 2948.28 164.10 o 7 3 0 22298.79 24753.26 551.46 o 9 3 0 4531.51 4413.70 241.26 o 11 3 0 18756.01 19859.08 523.12 o 13 3 0 2107.77 1801.06 279.73 o 15 3 0 11142.01 12527.16 575.00 o 17 3 0 443.98 962.54 421.27 o 19 3 0 9160.45 9655.97 618.25 o 21 3 0 910.97 637.34 615.29 o 23 3 0 11.50 114.77 656.35 o 0 4 0 337986.00 327946.72 8442.46 o 2 4 0 3812.39 3896.21 218.95 o 4 4 0 131261.92 130765.42 2452.15 o 6 4 0 308.38 358.68 157.63 o 8 4 0 27589.35 28591.56 648.08 o 10 4 0 928.03 1515.99 312.39 o 12 4 0 20.28 -53.88 246.92 o 14 4 0 1824.36 2478.05 377.69 o 16 4 0 486.00 -105.99 431.97 o 18 4 0 1865.78 2499.58 604.25 o 20 4 0 609.78 116.35 669.98 o 22 4 0 18.12 -519.73 743.66 o 1 5 0 83017.84 78970.18 1647.19 o 3 5 0 92603.65 88833.63 1711.29 o 5 5 0 11250.55 10865.58 382.59 o 7 5 0 259.92 342.19 200.82 o 9 5 0 771.98 845.66 281.56 o 11 5 0 403.57 496.61 297.49 o 13 5 0 8930.47 8858.49 902.96 o 15 5 0 573.75 887.09 475.36 o 17 5 0 154.63 524.39 499.71 o 19 5 0 58.18 -99.60 610.42 o 21 5 0 113.24 212.86 720.06 o 0 6 0 90.66 251.43 409.73 o 2 6 0 79.05 -262.40 220.74 o 4 6 0 826.71 802.49 218.82 o 6 6 0 3052.72 3225.78 278.08 o 8 6 0 1102.59 1329.56 300.01 o 10 6 0 786.69 1165.99 426.96 o 12 6 0 6116.82 7293.21 698.13 o 14 6 0 2630.89 2908.59 499.65 o 16 6 0 20.56 477.96 486.75 o 18 6 0 2683.18 2960.26 663.96 o 20 6 0 0.24 -353.40 706.30 o 1 7 0 11915.33 12179.10 726.15 o 3 7 0 386.00 979.31 258.87 o 5 7 0 11440.93 12137.31 563.67 o 7 7 0 4779.16 6225.12 418.51 o 9 7 0 3045.20 3913.44 461.75 o 11 7 0 7974.49 8659.89 586.95 o 13 7 0 342.44 1040.43 456.80 o 15 7 0 1947.50 1471.52 626.66 o 17 7 0 221.33 -561.88 677.16 o 19 7 0 616.48 -636.97 741.67 o 0 8 0 4804.74 4680.42 741.87 o 2 8 0 167.48 -348.41 356.57 o 4 8 0 23.32 -17.10 346.80 o 6 8 0 2219.48 1820.57 417.30 o 8 8 0 7184.63 6840.38 551.27 o 10 8 0 51.06 388.79 539.19 o 12 8 0 2302.22 3141.91 693.51 o 14 8 0 77.90 559.51 567.70 o 16 8 0 2090.31 2982.17 697.80 o 18 8 0 714.05 606.89 779.80 o 1 9 0 12507.11 13739.16 792.43 o 3 9 0 1746.55 2420.18 626.47 o 5 9 0 1326.31 2211.10 527.53 o 7 9 0 2468.59 2737.72 519.93 o 9 9 0 1.38 794.30 493.81 o 11 9 0 595.78 408.54 535.92 o 13 9 0 3020.75 2411.92 637.29 o 15 9 0 14.97 -98.66 640.38 o 0 10 0 22.65 -130.77 741.07 o 2 10 0 1303.86 2290.20 614.97 o 4 10 0 363.43 579.62 1039.32 o 6 10 0 1473.39 1587.85 793.53 o 8 10 0 1017.31 340.65 532.63 o 10 10 0 31.48 -891.89 598.15 o 12 10 0 584.59 788.30 765.25 o 14 10 0 11.07 -133.87 698.02 o 1 11 0 1.05 763.60 637.04 o 3 11 0 3507.96 4412.36 850.02 o 5 11 0 25.46 919.39 1219.20 o 7 11 0 780.23 694.54 974.54 o 9 11 0 2121.44 1794.63 1043.25 o 0 12 0 2281.09 3077.97 1479.03 o 2 12 0 174.12 476.71 1065.38 o -25 1 1 341.08 825.43 694.96 o -23 1 1 173.81 189.57 615.90 o -21 1 1 1243.18 1697.93 553.57 o -19 1 1 149.79 139.97 412.44 o -17 1 1 4796.49 5088.69 433.82 o -15 1 1 5515.12 5788.68 387.70 o -13 1 1 1050.10 1174.83 244.98 o -11 1 1 47067.98 48478.28 994.73 o -9 1 1 4082.33 3941.26 202.61 o -7 1 1 11943.55 12437.25 323.27 o -5 1 1 4455.60 5144.61 168.04 o -3 1 1 1099.80 1343.41 148.33 o -1 1 1 254.94 339.78 84.80 o 1 1 1 1762.03 1682.11 135.86 o 3 1 1 10996.79 10599.15 277.67 o 5 1 1 25.56 -47.59 84.22 o 7 1 1 20362.54 19502.13 434.42 o 9 1 1 14808.49 14022.06 474.82 o 11 1 1 134.96 116.86 191.33 o 13 1 1 4022.32 3985.40 370.65 o 15 1 1 3878.44 4650.40 347.70 o 17 1 1 7726.96 6903.92 607.58 o 19 1 1 5677.30 6702.23 846.11 o 21 1 1 249.30 394.85 490.82 o 23 1 1 2237.56 2817.98 1135.38 o -24 2 1 4.88 -13.22 716.79 o -22 2 1 11.63 -333.28 601.20 o -20 2 1 130.63 -255.92 452.25 o -18 2 1 777.31 577.77 397.61 o -16 2 1 7899.42 8064.94 986.33 o -14 2 1 10662.27 10459.60 731.46 o -12 2 1 27635.83 25832.63 652.84 o -10 2 1 38221.19 36086.33 773.37 o -8 2 1 50207.56 49073.55 972.67 o -6 2 1 27328.27 29413.33 604.92 o -4 2 1 41286.49 41304.73 803.57 o -2 2 1 2662.41 2797.80 117.80 o 0 2 1 9954.73 11335.60 272.04 o 2 2 1 321.99 575.74 109.25 o 4 2 1 409674.81 385969.53 7013.66 o 6 2 1 22926.43 22631.73 488.33 o 8 2 1 99681.57 94739.07 1792.01 o 10 2 1 46462.77 46874.91 1366.08 o 12 2 1 34486.50 34456.94 823.63 o 14 2 1 435.47 760.43 289.54 o 16 2 1 5010.67 4989.20 386.32 o 18 2 1 190.39 -254.61 398.62 o 20 2 1 4.10 -332.04 502.89 o 22 2 1 64.06 419.81 535.67 o 24 2 1 159.97 1633.12 909.40 o -23 3 1 31.13 35.19 684.88 o -21 3 1 602.43 458.63 599.70 o -19 3 1 1832.85 1414.43 478.05 o -17 3 1 2405.49 2983.68 444.17 o -15 3 1 79.05 -502.32 507.93 o -13 3 1 10696.31 11510.64 661.71 o -11 3 1 9567.75 9525.26 478.20 o -9 3 1 55882.13 58405.29 1328.91 o -7 3 1 3877.88 3801.01 197.66 o -5 3 1 28835.44 27822.05 586.91 o -3 3 1 12062.24 12680.73 311.53 o -1 3 1 13.13 -144.78 111.48 o 1 3 1 5601.00 5832.29 194.32 o 3 3 1 6341.26 6227.71 233.62 o 5 3 1 2472.15 2776.25 161.13 o 7 3 1 64401.42 63882.05 1244.35 o 9 3 1 3612.64 4089.72 233.80 o 11 3 1 18646.77 18483.82 501.55 o 13 3 1 242.63 252.51 258.25 o 15 3 1 1223.06 920.79 645.44 o 17 3 1 2451.92 2475.87 444.43 o 19 3 1 660.21 1403.84 477.91 o 21 3 1 435.14 642.57 653.15 o 23 3 1 103.24 -221.14 683.64 o -22 4 1 174.45 329.78 723.23 o -20 4 1 40.70 16.87 604.20 o -18 4 1 282.13 -105.68 555.34 o -16 4 1 246.30 132.60 380.14 o -14 4 1 3143.75 3511.22 388.97 o -12 4 1 4912.70 4386.19 349.34 o -10 4 1 224.58 622.42 232.40 o -8 4 1 40514.67 38076.72 809.34 o -6 4 1 38089.48 37040.20 776.41 o -4 4 1 9254.97 9504.47 319.42 o -2 4 1 7112.19 6989.38 263.88 o 0 4 1 46377.77 47581.21 1012.67 o 2 4 1 39.33 54.48 130.25 o 4 4 1 926.05 1014.26 156.21 o 6 4 1 1138.20 1316.46 177.39 o 8 4 1 9475.12 8817.33 348.60 o 10 4 1 8778.32 9011.06 435.00 o 12 4 1 55.49 466.67 255.60 o 14 4 1 5519.04 5348.26 410.65 o 16 4 1 10466.07 10813.67 1003.93 o 18 4 1 816.35 486.66 626.01 o 20 4 1 1355.24 881.25 696.01 o 22 4 1 967.56 1120.62 772.92 o -21 5 1 901.52 1218.68 676.13 o -19 5 1 341.21 307.94 634.06 o -17 5 1 1859.00 1112.29 513.44 o -15 5 1 5137.93 4729.53 552.41 o -13 5 1 417.70 457.62 496.19 o -11 5 1 616.98 868.14 446.83 o -9 5 1 18385.95 19732.40 538.64 o -7 5 1 54525.40 56249.33 1147.87 o -5 5 1 22359.45 23441.25 600.07 o -3 5 1 35209.99 33033.10 716.43 o -1 5 1 13201.04 12820.29 476.24 o 1 5 1 6606.06 6432.18 261.63 o 3 5 1 39052.77 38371.40 918.46 o 5 5 1 3698.41 4701.34 463.03 o 7 5 1 17325.75 17020.09 465.24 o 9 5 1 215.36 250.53 262.30 o 11 5 1 1706.55 2548.96 374.95 o 13 5 1 1106.01 1264.81 399.78 o 15 5 1 4560.62 5479.68 543.27 o 17 5 1 494.41 690.63 784.63 o 19 5 1 913.21 364.18 668.27 o 21 5 1 88.79 -544.00 744.04 o -20 6 1 1466.18 2115.44 699.02 o -18 6 1 2656.99 2101.78 600.84 o -16 6 1 2719.14 2798.26 516.60 o -14 6 1 3849.44 4085.83 556.78 o -12 6 1 75.02 424.43 397.46 o -10 6 1 1575.63 1213.86 379.53 o -8 6 1 125.24 145.52 237.87 o -6 6 1 193.10 227.36 222.62 o -4 6 1 1432.45 1461.55 224.57 o -2 6 1 1009.17 1198.15 223.01 o 0 6 1 5747.22 4991.66 344.22 o 2 6 1 1672.97 1872.76 253.19 o 4 6 1 51.32 81.47 209.71 o 6 6 1 432.85 359.40 283.84 o 8 6 1 18449.66 16857.45 582.96 o 10 6 1 29.96 -330.03 355.51 o 12 6 1 13923.14 13871.51 822.00 o 14 6 1 699.69 583.53 640.44 o 16 6 1 2633.77 2934.88 749.79 o 18 6 1 29.71 30.39 661.99 o 20 6 1 778.93 261.73 756.68 o -19 7 1 13.68 -922.08 730.89 o -17 7 1 54.60 77.66 667.68 o -15 7 1 2036.72 2251.81 819.30 o -13 7 1 11563.85 12277.25 679.33 o -11 7 1 838.55 1004.11 488.92 o -9 7 1 33173.94 31752.93 1010.88 o -7 7 1 2887.29 3875.75 375.32 o -5 7 1 17539.38 16899.67 646.48 o -3 7 1 10016.43 10443.73 404.40 o -1 7 1 15.23 361.22 277.98 o 1 7 1 12420.15 12342.23 489.37 o 3 7 1 73951.78 73371.34 1701.22 o 5 7 1 9386.59 9528.67 470.00 o 7 7 1 46760.72 45032.54 1155.65 o 9 7 1 264.96 160.58 398.29 o 11 7 1 14550.42 14113.41 699.29 o 13 7 1 1443.41 1776.72 490.27 o 15 7 1 660.41 -129.43 590.44 o 17 7 1 152.14 -292.69 656.86 o 19 7 1 43.97 -207.58 683.79 o -18 8 1 344.95 624.31 842.15 o -16 8 1 775.50 -107.08 854.36 o -14 8 1 73.49 322.46 626.01 o -12 8 1 202.55 -8.70 479.73 o -10 8 1 185.93 656.07 451.91 o -8 8 1 7868.22 8168.69 924.33 o -6 8 1 2644.60 2520.01 675.54 o -4 8 1 1822.59 2018.50 369.01 o -2 8 1 12.39 -72.29 369.74 o 0 8 1 973.39 691.77 513.38 o 2 8 1 4841.11 4265.05 410.76 o 4 8 1 1018.74 874.29 353.22 o 6 8 1 59.01 -432.27 431.99 o 8 8 1 837.15 910.19 447.90 o 10 8 1 349.11 911.14 455.58 o 12 8 1 106.91 97.43 584.06 o 14 8 1 16.11 -79.95 563.47 o 16 8 1 328.98 -362.50 674.99 o 18 8 1 393.18 263.75 797.88 o -15 9 1 0.38 -302.60 616.06 o -13 9 1 8.89 546.21 588.64 o -11 9 1 31.59 44.34 508.60 o -9 9 1 7.97 462.52 505.55 o -7 9 1 9143.05 10527.45 665.91 o -5 9 1 4256.63 4726.24 579.38 o -3 9 1 4192.82 5501.81 693.02 o -1 9 1 44.30 -96.31 464.45 o 1 9 1 14491.02 13883.20 911.47 o 3 9 1 687.04 1154.36 407.62 o 5 9 1 2071.37 2260.75 469.72 o 7 9 1 1878.63 1342.21 505.82 o 9 9 1 9.39 151.86 594.84 o 11 9 1 12.03 125.15 628.69 o 13 9 1 237.79 -240.12 588.37 o 15 9 1 136.08 -26.86 695.82 o -14 10 1 876.34 288.94 759.69 o -12 10 1 1007.00 1030.49 721.00 o -10 10 1 66.40 134.90 552.19 o -8 10 1 1885.43 1773.46 745.59 o -6 10 1 744.85 127.37 1029.32 o -4 10 1 5877.86 6835.50 1439.05 o -2 10 1 15.51 343.88 571.54 o 0 10 1 93.58 413.63 551.15 o 2 10 1 6721.13 6677.12 790.88 o 4 10 1 2989.36 3756.31 921.74 o 6 10 1 2669.42 3318.48 874.87 o 8 10 1 171.33 -137.64 619.62 o 10 10 1 751.38 830.02 631.58 o 12 10 1 1684.49 1124.71 823.13 o 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10101.17 11401.04 803.56 o 14 0 2 18345.18 18497.95 822.09 o 16 0 2 1362.18 1010.21 463.65 o 18 0 2 24.36 -603.95 509.11 o 20 0 2 5.32 29.49 615.22 o 22 0 2 883.53 2447.89 1499.01 o 24 0 2 803.45 1299.14 1159.24 o -25 1 2 2.41 -4.68 642.09 o -23 1 2 102.31 598.27 613.16 o -21 1 2 2028.47 1402.95 611.59 o -19 1 2 1748.18 855.96 420.60 o -17 1 2 182.74 561.20 356.25 o -15 1 2 5031.67 4907.23 333.40 o -13 1 2 21910.33 22948.88 584.99 o -11 1 2 4396.92 4744.73 251.18 o -9 1 2 2879.55 2980.26 179.83 o -7 1 2 2528.97 2847.65 230.91 o -5 1 2 15622.13 15828.61 376.48 o -3 1 2 202.40 256.07 66.92 o -1 1 2 124.65 209.86 84.80 o 1 1 2 87.52 136.53 69.24 o 3 1 2 50918.90 48769.77 1280.97 o 5 1 2 1866.47 1924.72 135.57 o 7 1 2 22442.48 21185.13 467.07 o 9 1 2 9249.30 9018.27 337.98 o 11 1 2 335.36 -120.39 192.30 o 13 1 2 1608.95 1996.14 262.95 o 15 1 2 11.19 -370.86 286.59 o 17 1 2 686.57 998.75 354.60 o 19 1 2 2934.38 3649.62 489.39 o 21 1 2 2816.87 2930.13 531.78 o 23 1 2 2444.31 2644.36 733.18 o 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