#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215781.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_2215781_Fobs loop_ _publ_author_name 'Qiu, Xiao-Yang' 'Luo, Zhi-Gang' _publ_section_title ; S-Benzyl 3-(2-bromobenzylidene)dithiocarbazate ; _journal_coeditor_code BI2244 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4339 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.432 _cell_angle_gamma 90.000 _cell_length_a 22.4654 _cell_length_b 5.9323 _cell_length_c 23.6679 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bi2244Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 12A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 372.78 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 10298.77 10446.34 151.59 o 4 0 0 8373.15 8136.40 170.71 o 6 0 0 4316.66 4189.27 83.59 o 8 0 0 523.85 840.55 87.48 o 10 0 0 72.90 94.14 87.61 o 12 0 0 1947.95 2173.93 463.62 o 14 0 0 5839.10 6095.81 120.96 o 16 0 0 9011.52 9182.27 156.85 o 18 0 0 1226.88 1199.50 103.00 o 20 0 0 1798.95 2040.57 283.30 o 22 0 0 26.15 -206.62 234.31 o 24 0 0 147.80 -67.36 284.87 o 26 0 0 114.16 227.15 333.08 o 1 1 0 1586.61 1587.21 50.67 o 2 1 0 21775.61 21736.05 310.57 o 3 1 0 11174.18 11105.55 169.65 o 4 1 0 13592.17 12978.88 107.94 o 5 1 0 2405.17 2591.04 74.78 o 6 1 0 66526.29 64466.96 711.29 o 7 1 0 1127.80 1062.92 42.10 o 8 1 0 150.43 118.82 32.66 o 9 1 0 4454.59 4311.70 185.45 o 10 1 0 6477.38 6242.53 188.92 o 11 1 0 227.67 217.97 48.78 o 12 1 0 7754.12 7834.19 190.29 o 13 1 0 158.66 148.61 53.41 o 14 1 0 408.83 364.01 59.54 o 15 1 0 5.58 -29.43 62.20 o 16 1 0 215.56 251.04 69.16 o 17 1 0 476.04 383.51 86.40 o 18 1 0 11.84 52.96 88.09 o 19 1 0 132.21 18.74 95.23 o 20 1 0 1265.82 1187.61 170.55 o 21 1 0 204.85 239.45 111.96 o 22 1 0 110.52 -6.18 116.86 o 23 1 0 13.28 -65.94 124.26 o 24 1 0 36.90 -110.15 157.50 o 25 1 0 86.87 56.87 218.86 o 26 1 0 125.84 103.61 236.64 o 0 2 0 58132.48 55594.07 753.39 o 1 2 0 4475.61 4045.00 109.20 o 2 2 0 16307.12 16309.55 166.06 o 3 2 0 2898.58 2778.17 62.14 o 4 2 0 2855.13 2962.66 78.81 o 5 2 0 0.08 22.76 29.85 o 6 2 0 1654.69 1638.38 82.36 o 7 2 0 972.29 1106.79 75.08 o 8 2 0 715.02 859.34 110.76 o 9 2 0 1.66 -15.34 56.27 o 10 2 0 21.97 55.96 43.53 o 11 2 0 261.71 162.42 52.70 o 12 2 0 64.47 -17.45 62.86 o 13 2 0 1298.05 1268.84 77.85 o 14 2 0 2825.61 2822.77 96.40 o 15 2 0 3730.40 3694.71 189.75 o 16 2 0 1900.68 1629.23 241.35 o 17 2 0 10.72 45.07 90.96 o 18 2 0 30.36 -42.37 111.41 o 19 2 0 1081.72 1018.96 129.44 o 20 2 0 38.40 -51.07 126.60 o 21 2 0 33.86 132.69 137.83 o 22 2 0 34.45 24.51 143.34 o 23 2 0 122.78 -16.00 158.88 o 24 2 0 70.15 81.07 169.71 o 25 2 0 4.11 -94.70 180.77 o 1 3 0 71.30 75.49 64.45 o 2 3 0 225.72 323.87 66.23 o 3 3 0 362.43 425.37 58.91 o 4 3 0 577.04 674.59 86.10 o 5 3 0 7.75 -36.04 49.21 o 6 3 0 73.91 50.49 50.65 o 7 3 0 988.36 1010.67 85.04 o 8 3 0 37.59 139.31 62.60 o 9 3 0 2932.73 2997.38 129.49 o 10 3 0 308.49 219.54 84.54 o 11 3 0 398.04 445.17 76.90 o 12 3 0 1280.43 1322.99 92.30 o 13 3 0 193.91 134.09 84.66 o 14 3 0 1332.86 1420.01 106.68 o 15 3 0 132.96 175.48 95.54 o 16 3 0 167.98 128.30 118.12 o 17 3 0 217.08 151.68 149.26 o 18 3 0 139.97 12.51 150.39 o 19 3 0 37.52 126.30 162.76 o 20 3 0 38.47 154.50 194.71 o 21 3 0 85.89 75.93 189.16 o 22 3 0 9.17 82.95 197.54 o 23 3 0 27.75 -44.21 208.88 o 24 3 0 50.48 73.56 226.36 o 0 4 0 328.08 436.96 126.18 o 1 4 0 8.12 -95.83 86.18 o 2 4 0 1831.50 2090.90 162.31 o 3 4 0 622.08 764.43 144.92 o 4 4 0 456.72 734.24 146.85 o 5 4 0 313.43 147.94 108.24 o 6 4 0 115.80 -115.70 101.13 o 7 4 0 3.23 -32.12 91.08 o 8 4 0 796.68 833.75 101.53 o 9 4 0 319.67 207.53 98.85 o 10 4 0 10.87 77.91 87.20 o 11 4 0 20.50 -7.52 108.71 o 12 4 0 661.97 817.81 214.45 o 13 4 0 71.97 46.72 117.45 o 14 4 0 56.57 30.00 149.40 o 15 4 0 83.62 17.89 157.50 o 16 4 0 135.22 77.57 166.45 o 17 4 0 10.37 -38.42 171.66 o 18 4 0 63.53 -72.09 180.53 o 19 4 0 49.00 146.34 198.08 o 20 4 0 3.77 -38.85 200.67 o 21 4 0 51.69 -179.87 214.17 o 1 5 0 59.80 23.85 109.44 o 2 5 0 168.08 239.62 111.91 o 3 5 0 5.77 -49.78 113.92 o 4 5 0 62.83 114.88 173.84 o 5 5 0 10.11 121.36 185.00 o 6 5 0 394.96 274.89 136.75 o 7 5 0 677.07 397.33 144.00 o 8 5 0 11.59 -0.58 122.93 o 9 5 0 246.56 281.99 126.54 o 10 5 0 9.65 -68.09 129.63 o 11 5 0 124.99 101.47 135.80 o 12 5 0 182.53 88.01 174.88 o 13 5 0 23.93 -40.22 177.66 o 14 5 0 243.31 348.28 187.58 o 15 5 0 5.54 -53.41 187.13 o 16 5 0 2.81 168.94 203.99 o 17 5 0 36.80 170.67 214.99 o 18 5 0 22.94 97.34 227.31 o 1 6 0 92.51 22.04 203.32 o 2 6 0 71.18 81.41 207.04 o 3 6 0 176.53 180.31 219.99 o 4 6 0 37.23 -158.13 223.70 o 5 6 0 124.37 28.08 159.23 o 6 6 0 31.02 -72.46 166.03 o 7 6 0 5.30 179.81 205.04 o 8 6 0 174.38 79.47 187.56 o 9 6 0 0.04 3.49 191.88 o 10 6 0 14.00 -27.83 268.47 o 11 6 0 33.15 0.83 286.52 o 12 6 0 11.31 157.86 304.70 o 13 6 0 59.80 108.96 311.04 o 14 6 0 2.71 -88.02 225.57 o -25 0 1 412.20 80.86 305.95 o -23 0 1 54.81 144.22 261.45 o -21 0 1 19.59 -38.43 218.33 o -19 0 1 270.92 189.72 124.57 o -17 0 1 4734.64 4828.78 150.63 o -15 0 1 165.53 41.98 79.44 o -13 0 1 12591.46 12435.60 416.58 o -11 0 1 45.03 7.15 81.23 o -9 0 1 15729.64 15012.50 290.82 o -7 0 1 36450.89 35768.66 294.51 o -5 0 1 2426.11 2398.45 45.28 o -3 0 1 2453.56 2185.47 91.07 o 3 0 1 43611.37 44487.46 338.58 o 5 0 1 1812.75 1729.03 53.22 o 7 0 1 35545.51 35994.00 368.94 o 9 0 1 48648.09 48590.69 807.16 o 11 0 1 941.81 912.66 81.44 o 13 0 1 3048.52 3093.82 118.79 o 15 0 1 331.92 217.01 100.67 o 17 0 1 312.65 289.25 108.81 o 19 0 1 884.56 938.99 188.85 o 21 0 1 729.97 695.31 180.33 o 23 0 1 318.94 279.50 264.21 o 25 0 1 254.02 153.45 305.26 o -26 1 1 1.41 3.58 231.87 o -25 1 1 73.80 -233.65 213.53 o -24 1 1 9.93 -49.23 156.79 o -23 1 1 10.87 -64.88 144.24 o -22 1 1 135.96 71.60 114.40 o -21 1 1 351.05 148.24 108.39 o -20 1 1 12.20 20.97 99.32 o -19 1 1 2748.43 2705.97 115.10 o -18 1 1 87.06 -48.52 76.66 o -17 1 1 422.30 461.42 85.18 o -16 1 1 1032.16 852.02 86.99 o -15 1 1 403.13 357.83 64.30 o -14 1 1 124.86 65.70 57.24 o -13 1 1 623.89 599.55 56.96 o -12 1 1 1785.66 1580.33 91.96 o -11 1 1 363.01 320.24 65.07 o -10 1 1 1572.54 1650.83 69.52 o -9 1 1 405.36 478.23 44.39 o -8 1 1 329.88 320.09 35.30 o -7 1 1 473.91 467.35 33.19 o -6 1 1 25387.84 24760.49 221.77 o -5 1 1 6624.14 6305.13 128.30 o -4 1 1 7349.61 6972.89 82.59 o -3 1 1 8068.64 7817.51 74.15 o -2 1 1 6074.73 5906.70 57.36 o -1 1 1 26323.20 25299.95 202.87 o 0 1 1 4056.91 3736.91 66.99 o 1 1 1 346.60 242.48 99.75 o 2 1 1 11142.42 10575.86 104.43 o 3 1 1 2807.92 2706.68 82.98 o 4 1 1 7008.62 6819.05 89.56 o 5 1 1 14540.43 14483.40 109.39 o 6 1 1 126.39 184.71 25.78 o 7 1 1 3183.68 3249.97 50.56 o 8 1 1 11.86 8.62 31.73 o 9 1 1 2381.97 2371.75 74.19 o 10 1 1 5.08 39.53 39.20 o 11 1 1 2974.73 2763.40 127.85 o 12 1 1 416.43 385.09 50.82 o 13 1 1 1445.64 1606.50 109.88 o 14 1 1 976.99 937.20 71.33 o 15 1 1 4728.03 5106.33 173.66 o 16 1 1 381.98 329.71 82.31 o 17 1 1 27.56 20.74 85.66 o 18 1 1 1.99 -137.71 89.38 o 19 1 1 3162.76 3357.24 151.44 o 20 1 1 47.48 -51.39 101.69 o 21 1 1 1633.68 1440.67 277.06 o 22 1 1 0.10 -115.46 117.94 o 23 1 1 461.87 315.62 128.20 o 24 1 1 16.46 -49.47 159.84 o 25 1 1 22.13 -39.63 220.08 o 26 1 1 0.01 -27.92 235.51 o -25 2 1 53.08 -60.70 238.29 o -24 2 1 2.31 122.88 146.62 o -23 2 1 247.09 200.84 137.58 o -22 2 1 81.76 186.88 129.55 o -21 2 1 322.38 310.25 123.01 o -20 2 1 0.15 12.97 125.13 o -19 2 1 327.62 296.70 120.32 o -18 2 1 79.93 29.35 110.39 o -17 2 1 290.10 193.93 106.13 o -16 2 1 20.81 82.91 83.47 o -15 2 1 111.67 122.13 78.45 o -14 2 1 352.65 435.43 75.30 o -13 2 1 1860.78 1776.81 84.17 o -12 2 1 572.63 551.38 67.87 o -11 2 1 776.99 627.78 53.54 o -10 2 1 12252.21 12808.10 385.29 o -9 2 1 9387.66 9466.01 169.50 o -8 2 1 710.66 794.36 49.74 o -7 2 1 29196.40 30151.79 300.28 o -6 2 1 14561.94 14448.98 117.62 o -5 2 1 11916.52 12050.95 130.63 o -4 2 1 1102.66 1017.29 42.69 o -3 2 1 2359.23 2580.16 250.17 o -2 2 1 5635.92 5454.83 169.81 o -1 2 1 2370.90 2400.57 70.30 o 0 2 1 2480.32 2829.26 120.23 o 1 2 1 464.40 355.22 100.78 o 2 2 1 6740.84 6990.12 237.45 o 3 2 1 6155.38 5847.90 240.96 o 4 2 1 816.11 1073.07 52.22 o 5 2 1 478.63 456.39 56.09 o 6 2 1 8242.47 8189.93 135.78 o 7 2 1 3332.62 3265.84 164.67 o 8 2 1 107.79 39.90 48.79 o 9 2 1 10229.74 9861.38 237.17 o 10 2 1 4882.96 4966.95 260.98 o 11 2 1 3123.12 3068.31 85.04 o 12 2 1 29.32 -6.52 64.47 o 13 2 1 2305.79 2406.82 88.89 o 14 2 1 106.83 42.41 74.23 o 15 2 1 561.40 427.35 82.75 o 16 2 1 137.87 208.67 88.74 o 17 2 1 45.50 8.13 92.79 o 18 2 1 9.94 -62.99 97.08 o 19 2 1 30.33 16.85 121.40 o 20 2 1 45.19 63.17 129.71 o 21 2 1 16.84 70.27 139.04 o 22 2 1 56.23 -62.23 173.26 o 23 2 1 0.52 144.30 184.89 o 24 2 1 0.80 -155.29 173.23 o 25 2 1 38.22 35.47 186.83 o -24 3 1 13.12 32.38 202.93 o -23 3 1 4.30 83.29 194.07 o -21 3 1 3.46 -31.00 183.22 o -20 3 1 29.63 -42.98 168.07 o -19 3 1 102.08 129.26 162.91 o -18 3 1 69.86 141.56 129.01 o -17 3 1 625.36 283.53 156.83 o -16 3 1 1068.07 1310.28 128.90 o -15 3 1 375.69 446.46 112.80 o -14 3 1 383.09 261.95 97.22 o -13 3 1 147.45 131.94 85.54 o -12 3 1 796.02 834.31 91.61 o -11 3 1 1315.43 1405.72 85.51 o -10 3 1 74.74 10.50 70.00 o -9 3 1 66.68 114.12 70.78 o -8 3 1 1706.04 1603.87 75.83 o -7 3 1 114.81 39.18 48.30 o -6 3 1 112.41 20.75 46.66 o -5 3 1 508.27 413.24 69.76 o -4 3 1 6934.06 6950.56 115.23 o -3 3 1 1517.47 1626.16 108.37 o -2 3 1 33.33 91.31 64.48 o -1 3 1 4131.42 4523.59 252.97 o 0 3 1 9330.49 9444.33 152.77 o 1 3 1 2013.52 2073.71 90.89 o 2 3 1 260.54 224.72 60.70 o 3 3 1 22.56 51.15 60.86 o 4 3 1 333.18 464.61 84.28 o 5 3 1 4466.50 4662.77 149.16 o 6 3 1 593.05 667.13 100.81 o 7 3 1 977.54 1041.84 110.36 o 8 3 1 235.34 425.66 122.54 o 9 3 1 10.32 17.21 64.44 o 10 3 1 407.05 256.71 70.67 o 11 3 1 430.14 429.83 76.31 o 12 3 1 35.89 74.77 79.99 o 13 3 1 21.00 -30.39 83.85 o 14 3 1 5.45 55.84 89.77 o 15 3 1 472.86 454.69 96.83 o 16 3 1 107.23 75.50 108.11 o 17 3 1 6.05 -53.04 144.68 o 18 3 1 157.66 175.11 150.36 o 19 3 1 115.11 165.46 160.29 o 20 3 1 78.46 78.08 172.43 o 21 3 1 558.88 267.54 263.11 o 22 3 1 24.49 56.10 191.90 o 23 3 1 225.88 176.64 209.49 o 24 3 1 17.85 141.74 225.20 o -22 4 1 12.00 -207.38 230.99 o -21 4 1 126.37 423.18 222.63 o -20 4 1 201.93 200.72 209.22 o -19 4 1 70.98 212.47 198.21 o -18 4 1 4.56 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164.07 o 17 4 1 3.50 -136.50 168.74 o 18 4 1 22.32 -26.21 186.17 o 19 4 1 4.22 -124.26 190.79 o 20 4 1 0.27 -237.99 198.31 o 21 4 1 27.62 -156.21 213.45 o -18 5 1 1.24 61.99 222.52 o -17 5 1 111.19 -21.76 211.16 o -16 5 1 92.96 41.42 199.48 o -15 5 1 15.57 -16.76 191.54 o -14 5 1 46.77 -129.45 182.22 o -13 5 1 24.59 -108.25 173.18 o -12 5 1 136.32 112.98 171.80 o -11 5 1 110.41 88.05 210.55 o -10 5 1 23.69 -81.34 130.17 o -9 5 1 83.41 84.56 151.34 o -8 5 1 64.26 14.78 147.26 o -7 5 1 39.02 -28.03 136.68 o -6 5 1 49.10 14.91 132.06 o -5 5 1 6.91 80.86 184.03 o -4 5 1 829.91 1191.50 199.34 o -3 5 1 111.29 146.98 172.05 o -2 5 1 30.35 -41.42 108.82 o -1 5 1 3.16 -39.28 106.73 o 0 5 1 248.87 16.76 110.49 o 1 5 1 20.32 132.58 109.37 o 2 5 1 264.33 292.75 115.33 o 3 5 1 143.24 -88.57 109.16 o 4 5 1 102.44 10.59 108.79 o 5 5 1 2.88 23.48 127.44 o 6 5 1 0.85 -48.18 135.43 o 7 5 1 1219.98 1388.00 132.72 o 8 5 1 3.89 -11.51 122.01 o 9 5 1 45.44 -10.06 126.06 o 10 5 1 3.83 48.57 131.13 o 11 5 1 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1 13.72 2.58 227.60 o -26 0 2 259.03 180.59 325.92 o -24 0 2 155.79 412.28 286.38 o -22 0 2 8.82 -250.01 239.68 o -20 0 2 2254.73 2251.73 173.75 o -18 0 2 114.01 16.54 89.83 o -16 0 2 2834.52 2644.66 103.03 o -14 0 2 2780.30 3019.75 227.52 o -12 0 2 793.82 858.40 142.97 o -10 0 2 8558.84 8243.67 142.27 o -8 0 2 4270.61 4118.95 114.30 o -6 0 2 51098.36 49595.30 390.36 o -4 0 2 10211.54 9989.33 108.80 o -2 0 2 844.84 990.62 30.79 o 2 0 2 280.16 334.26 17.39 o 4 0 2 13142.84 12848.43 171.85 o 6 0 2 6321.22 6216.68 186.44 o 8 0 2 1233.65 1553.89 231.22 o 10 0 2 360.17 291.41 100.84 o 12 0 2 102.07 79.77 79.48 o 14 0 2 563.25 435.98 97.26 o 16 0 2 47.36 91.83 109.13 o 18 0 2 107.42 -1.96 124.79 o 20 0 2 263.40 358.27 148.66 o 22 0 2 2.38 6.59 161.58 o 24 0 2 61.56 -206.07 273.57 o 26 0 2 1.04 -123.97 328.11 o -26 1 2 136.06 225.35 232.28 o -25 1 2 1.19 -71.56 165.91 o -24 1 2 112.94 -49.28 154.51 o -23 1 2 60.27 -186.93 142.51 o -22 1 2 0.58 -117.00 133.10 o -21 1 2 41.54 102.22 106.06 o 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