#------------------------------------------------------------------------------ #$Date: 2016-04-02 18:33:22 +0100 (Sat, 02 Apr 2016) $ #$Revision: 180761 $ #$URL: svn://www.crystallography.net/cod/hkl/2/00/82/2008218.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_2008218_Fobs loop_ _publ_author_name 'Kumar, A.' 'Parmar, V. S.' 'Errington, W.' _publ_section_title ; (E)-2-[5-(3-Bromophenyl)pyrazol-3-yl]-3-(pyrrol-2-yl)acrylonitrile ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 456 _journal_page_last 457 _journal_volume 55 _journal_year 1999 _space_group_IT_number 43 _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.9598 _cell_length_b 53.6002 _cell_length_c 8.2907 _exptl_crystal_F_000 2720.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file bm1286sup2.hkl _cod_data_source_block akc33 #BEGIN Tags that were not found in dictionaries: _shelx_title ' akc33 in Fdd2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1084.32 _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' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' 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 1 -9 8585.48 7726.71 499.17 o 3 1 -9 1955.49 2722.23 516.99 o 5 1 -9 3985.17 4245.30 675.45 o 1 3 -9 3677.77 2978.21 392.91 o 3 3 -9 10329.83 9286.29 643.86 o 5 3 -9 2623.90 2625.78 628.88 o 1 5 -9 7592.51 7230.12 484.16 o 3 5 -9 3587.97 4024.12 547.89 o 5 5 -9 1768.73 1301.45 529.80 o 1 7 -9 2496.96 2772.42 401.97 o 3 7 -9 1259.98 794.41 371.10 o 5 7 -9 2275.20 2399.07 585.18 o 1 9 -9 4177.49 3712.70 431.86 o 3 9 -9 1407.89 1499.67 413.62 o 5 9 -9 5627.74 5765.84 641.32 o 1 11 -9 5952.05 4808.69 503.45 o 3 11 -9 1436.18 1736.12 401.09 o 5 11 -9 4526.25 3777.05 575.12 o 1 13 -9 8906.25 8734.04 577.40 o 3 13 -9 12175.10 12385.05 629.08 o 5 13 -9 28.35 1.92 455.46 o 1 15 -9 4316.78 5192.37 572.40 o 3 15 -9 2678.27 1837.44 672.05 o 5 15 -9 3792.68 3557.16 569.30 o 1 17 -9 4271.09 4110.50 560.57 o 3 17 -9 2343.87 2841.11 459.21 o 1 19 -9 2198.49 2244.71 477.44 o 3 19 -9 1539.66 1144.11 465.15 o 1 21 -9 3258.80 2287.46 465.34 o 3 21 -9 4834.69 4159.18 579.12 o 1 23 -9 449.55 985.67 418.33 o 1 25 -9 9865.84 11099.79 808.75 o 0 0 -8 4857.90 4204.65 666.70 o 4 0 -8 12913.02 13522.42 1362.89 o 8 0 -8 19761.67 24772.89 1432.54 o 2 2 -8 1276.96 1686.22 333.12 o 4 2 -8 4222.98 3221.99 433.33 o 6 2 -8 4597.98 5514.51 572.15 o 8 2 -8 633.90 1463.53 482.15 o 0 4 -8 7568.97 7095.57 541.17 o 2 4 -8 28323.57 28259.48 736.58 o 4 4 -8 581.48 591.83 344.95 o 6 4 -8 8463.33 10069.80 743.19 o 8 4 -8 1637.50 2171.08 859.53 o 2 6 -8 864.00 678.20 289.84 o 4 6 -8 4461.12 4579.30 444.88 o 6 6 -8 3494.63 3392.53 582.02 o 8 6 -8 2857.25 3125.75 618.37 o 0 8 -8 20729.58 21258.53 786.57 o 2 8 -8 535.58 645.63 290.46 o 4 8 -8 12803.66 12464.06 601.29 o 6 8 -8 1093.14 1539.09 537.52 o 8 8 -8 2499.68 2338.70 629.05 o 2 10 -8 1309.65 1022.75 359.39 o 4 10 -8 672.40 812.62 434.43 o 6 10 -8 4259.29 4520.82 632.15 o 8 10 -8 205.11 358.41 518.03 o 0 12 -8 1506.10 1114.92 399.44 o 2 12 -8 21108.97 20656.03 634.66 o 4 12 -8 2185.73 2864.74 418.89 o 6 12 -8 7393.97 7894.75 698.11 o 8 12 -8 1232.92 1668.54 705.34 o 2 14 -8 162.24 594.89 355.55 o 4 14 -8 483.08 908.02 356.57 o 6 14 -8 860.42 1186.93 592.52 o 8 14 -8 2327.65 1893.63 596.05 o 0 16 -8 11015.33 10573.88 743.39 o 2 16 -8 10271.91 9977.53 556.38 o 4 16 -8 9862.88 10884.44 618.05 o 6 16 -8 617.21 824.45 486.25 o 8 16 -8 2889.66 4819.85 663.46 o 2 18 -8 3228.86 3042.48 411.16 o 4 18 -8 574.80 1343.99 537.22 o 6 18 -8 7690.60 7217.33 644.43 o 0 20 -8 7437.48 7638.59 621.59 o 2 20 -8 12753.11 12701.66 744.70 o 4 20 -8 3141.58 2971.82 462.69 o 6 20 -8 5604.74 6400.58 815.22 o 2 22 -8 1832.58 1916.36 474.04 o 4 22 -8 4311.98 4174.31 502.99 o 6 22 -8 394.90 -45.48 559.30 o 0 24 -8 17771.41 18949.20 1086.46 o 2 24 -8 10432.33 9967.74 591.63 o 4 24 -8 8015.58 9706.20 657.48 o 6 24 -8 3308.03 3219.09 604.54 o 2 26 -8 1061.94 900.06 380.86 o 4 26 -8 428.87 102.60 391.07 o 6 26 -8 3642.34 4213.71 648.63 o 0 28 -8 7054.30 6907.57 784.93 o 2 28 -8 5885.62 5753.29 587.60 o 4 28 -8 5342.22 6099.24 607.21 o 2 30 -8 174.48 109.41 404.07 o 4 30 -8 1352.84 1000.49 408.00 o 0 32 -8 3491.89 3069.57 1276.94 o 2 32 -8 6367.80 7051.35 606.64 o 4 32 -8 3264.84 3539.65 638.75 o 2 34 -8 129.93 432.93 406.73 o 0 36 -8 7155.16 6839.00 1399.72 o 2 36 -8 2351.49 3059.98 605.89 o 1 1 -7 18495.15 17703.61 478.17 o 3 1 -7 4590.41 4420.18 366.88 o 5 1 -7 25666.79 28215.46 939.03 o 7 1 -7 195.81 749.10 536.98 o 9 1 -7 7810.76 8458.71 637.70 o 1 3 -7 31421.92 31963.38 613.16 o 3 3 -7 9942.72 10239.51 459.50 o 5 3 -7 6176.21 6148.46 439.21 o 7 3 -7 754.54 1417.84 529.89 o 9 3 -7 2518.27 2145.35 629.94 o 1 5 -7 6997.21 7086.08 330.01 o 3 5 -7 22766.70 23529.10 629.34 o 5 5 -7 9427.12 9805.67 535.67 o 7 5 -7 7098.99 7972.26 644.28 o 9 5 -7 3700.70 4720.09 579.39 o 1 7 -7 7973.35 8021.01 341.25 o 3 7 -7 4490.14 4338.98 360.24 o 5 7 -7 12794.96 13578.00 738.10 o 7 7 -7 10025.25 11437.72 793.45 o 9 7 -7 6961.05 7571.31 744.47 o 1 9 -7 8419.43 8012.16 356.15 o 3 9 -7 3903.56 3746.46 331.08 o 5 9 -7 4950.75 5756.62 519.84 o 7 9 -7 526.61 903.51 578.06 o 9 9 -7 2668.56 3474.64 693.55 o 1 11 -7 10099.79 9805.83 377.01 o 3 11 -7 8504.89 8501.90 423.62 o 5 11 -7 4406.49 5121.52 503.06 o 7 11 -7 3749.13 4185.45 578.24 o 9 11 -7 2149.10 2187.64 616.51 o 1 13 -7 4182.15 4071.98 289.55 o 3 13 -7 12639.74 12377.63 527.76 o 5 13 -7 1677.63 2017.93 387.73 o 7 13 -7 4210.58 4566.23 797.50 o 9 13 -7 171.94 53.03 485.41 o 1 15 -7 22430.79 21901.47 517.39 o 3 15 -7 5375.19 5361.63 401.43 o 5 15 -7 6842.05 6455.04 487.44 o 7 15 -7 1103.01 1132.45 467.46 o 9 15 -7 388.04 -132.11 429.53 o 1 17 -7 2819.63 2143.06 269.95 o 3 17 -7 1098.56 1549.00 351.10 o 5 17 -7 7917.63 8721.65 579.94 o 7 17 -7 405.63 351.96 431.73 o 9 17 -7 3486.69 4327.25 799.27 o 1 19 -7 2731.95 2116.28 284.86 o 3 19 -7 4760.48 4265.65 427.86 o 5 19 -7 3811.76 3330.51 406.02 o 7 19 -7 6726.49 5918.48 556.04 o 9 19 -7 10929.57 10182.63 685.95 o 1 21 -7 1721.89 1791.43 306.36 o 3 21 -7 11898.84 11934.61 606.26 o 5 21 -7 13952.63 13309.72 684.81 o 7 21 -7 3754.80 4105.86 506.95 o 9 21 -7 2070.77 2707.02 522.77 o 1 23 -7 24819.78 24825.66 663.24 o 3 23 -7 1831.75 985.65 342.24 o 5 23 -7 7842.81 8428.61 612.56 o 7 23 -7 1628.15 1299.70 447.23 o 9 23 -7 1991.34 2673.12 513.50 o 1 25 -7 100.42 277.69 283.44 o 3 25 -7 5731.42 5437.63 467.83 o 5 25 -7 7103.25 7127.23 585.58 o 7 25 -7 3208.58 3043.35 560.02 o 9 25 -7 4027.00 3868.49 570.59 o 1 27 -7 15989.65 15656.58 603.55 o 3 27 -7 5616.33 5392.29 451.03 o 5 27 -7 6678.44 6350.55 592.37 o 7 27 -7 183.96 -292.45 448.86 o 1 29 -7 1993.77 1756.98 423.56 o 3 29 -7 3931.51 4296.69 424.82 o 5 29 -7 347.45 280.56 368.56 o 7 29 -7 1381.17 1177.53 476.34 o 1 31 -7 2285.26 2135.55 429.64 o 3 31 -7 6345.83 6586.42 634.38 o 5 31 -7 563.12 1092.33 415.30 o 7 31 -7 7220.15 6832.96 616.52 o 1 33 -7 3047.67 3539.21 476.11 o 3 33 -7 6553.27 5928.56 606.97 o 5 33 -7 984.71 263.19 447.94 o 7 33 -7 4178.52 4455.88 554.37 o 1 35 -7 8166.96 8812.95 641.63 o 3 35 -7 6276.73 6428.08 681.29 o 5 35 -7 3033.72 3545.80 586.83 o 1 37 -7 536.20 1096.86 438.96 o 3 37 -7 381.69 370.65 520.38 o 5 37 -7 1931.49 2583.78 716.08 o 1 39 -7 5775.73 7353.34 692.56 o 3 39 -7 4807.95 5793.88 713.04 o 5 39 -7 1520.78 1520.09 588.22 o 1 41 -7 994.70 736.70 822.64 o 3 41 -7 2072.86 2367.19 639.47 o 1 43 -7 4160.65 3278.30 1080.49 o 3 43 -7 1412.57 1094.76 533.66 o 2 0 -6 7927.70 9136.10 568.88 o 6 0 -6 15754.31 16356.97 1823.32 o 10 0 -6 2305.74 2113.72 1038.52 o 0 2 -6 36939.80 37317.17 849.85 o 2 2 -6 38801.50 39943.31 645.45 o 4 2 -6 19232.78 19943.93 544.29 o 6 2 -6 3691.93 4555.00 583.15 o 8 2 -6 6235.26 5969.60 510.78 o 10 2 -6 38.44 175.50 369.35 o 12 2 -6 735.14 163.42 403.34 o 2 4 -6 615.69 613.33 225.27 o 4 4 -6 2962.38 3148.53 312.69 o 6 4 -6 1356.09 1367.35 365.24 o 8 4 -6 3953.95 4072.41 485.32 o 10 4 -6 429.97 803.02 368.08 o 12 4 -6 5377.27 5515.27 549.49 o 0 6 -6 2471.63 2330.10 301.85 o 2 6 -6 33230.16 34718.34 582.69 o 4 6 -6 6419.76 6535.45 361.36 o 6 6 -6 12305.99 13117.53 556.07 o 8 6 -6 9122.67 9660.01 653.15 o 10 6 -6 3090.96 3176.85 470.69 o 12 6 -6 1742.51 1123.67 436.43 o 2 8 -6 4166.90 3880.59 267.10 o 4 8 -6 6771.18 6238.22 346.18 o 6 8 -6 10727.71 11254.34 544.35 o 8 8 -6 1704.48 1477.38 433.77 o 10 8 -6 5556.85 6105.29 651.99 o 12 8 -6 49.76 596.07 597.77 o 0 10 -6 43750.52 45960.44 949.16 o 2 10 -6 14629.49 15036.27 400.97 o 4 10 -6 23106.58 23177.34 639.39 o 6 10 -6 4817.76 4838.76 432.69 o 8 10 -6 6008.37 5657.37 639.65 o 10 10 -6 806.09 629.92 587.79 o 2 12 -6 1716.40 1536.93 209.92 o 4 12 -6 1129.98 856.28 298.99 o 6 12 -6 5995.54 6461.42 528.15 o 8 12 -6 4187.94 5247.43 545.47 o 10 12 -6 734.06 911.78 472.81 o 0 14 -6 845.16 753.41 289.86 o 2 14 -6 40555.79 41651.56 643.44 o 4 14 -6 4501.83 4706.55 411.72 o 6 14 -6 16301.42 18525.18 740.28 o 8 14 -6 3482.93 4034.51 503.49 o 10 14 -6 4914.21 5327.14 603.18 o 2 16 -6 1870.43 1740.51 223.99 o 4 16 -6 6337.85 5891.47 403.60 o 6 16 -6 1209.04 850.63 335.74 o 8 16 -6 1336.87 1686.31 409.29 o 10 16 -6 4532.01 4015.37 524.73 o 0 18 -6 71180.55 69486.66 1249.41 o 2 18 -6 2035.41 1971.06 255.62 o 4 18 -6 25849.09 26239.59 711.11 o 6 18 -6 4066.02 4580.71 467.09 o 8 18 -6 4781.20 5084.96 496.77 o 10 18 -6 2055.63 2465.81 452.45 o 2 20 -6 4246.65 4178.52 325.68 o 4 20 -6 22388.84 22483.36 694.29 o 6 20 -6 9608.42 9540.65 600.90 o 8 20 -6 3898.49 5029.17 686.20 o 10 20 -6 966.09 1527.65 829.40 o 0 22 -6 16517.22 15518.36 697.13 o 2 22 -6 36156.71 37379.66 766.50 o 4 22 -6 1112.95 1139.27 303.13 o 6 22 -6 13167.90 14100.61 694.41 o 8 22 -6 10027.27 9182.00 591.92 o 10 22 -6 2240.34 1860.34 538.75 o 2 24 -6 3566.56 3105.90 329.23 o 4 24 -6 3741.17 3540.21 473.61 o 6 24 -6 3294.28 3387.21 461.75 o 8 24 -6 3309.23 3788.94 479.53 o 10 24 -6 2817.42 2893.65 481.64 o 0 26 -6 6998.93 6783.27 527.83 o 2 26 -6 817.49 779.88 273.06 o 4 26 -6 17523.12 18503.06 744.80 o 6 26 -6 3554.62 4006.79 528.36 o 8 26 -6 15992.36 15590.35 767.48 o 10 26 -6 363.69 1068.61 450.37 o 2 28 -6 138.44 401.11 306.93 o 4 28 -6 6607.98 6333.72 638.54 o 6 28 -6 1475.88 308.80 378.55 o 8 28 -6 112.04 28.11 394.34 o 10 28 -6 3429.09 3034.35 583.27 o 0 30 -6 10436.63 9165.43 1118.46 o 2 30 -6 22876.65 23218.73 1003.07 o 4 30 -6 1686.47 2088.29 397.02 o 6 30 -6 10346.62 11164.05 706.23 o 8 30 -6 1919.79 2105.24 627.36 o 2 32 -6 761.35 700.41 327.27 o 4 32 -6 6322.09 6292.79 591.14 o 6 32 -6 3698.55 4224.23 490.90 o 8 32 -6 3475.51 2934.75 522.31 o 0 34 -6 23444.56 23000.00 862.96 o 2 34 -6 1919.83 1664.37 428.13 o 4 34 -6 10305.49 10982.41 712.17 o 6 34 -6 1641.29 1056.49 462.91 o 8 34 -6 4847.08 4062.95 523.88 o 2 36 -6 447.72 728.01 484.15 o 4 36 -6 2601.56 2125.01 526.51 o 6 36 -6 2527.38 2225.18 507.76 o 8 36 -6 33.85 549.46 512.02 o 0 38 -6 1388.29 1516.51 667.10 o 2 38 -6 12268.52 14424.54 882.10 o 4 38 -6 2704.36 2736.79 679.80 o 6 38 -6 5318.77 5157.02 612.73 o 8 38 -6 1503.10 1305.06 503.63 o 2 40 -6 513.72 827.16 432.46 o 4 40 -6 471.64 414.27 468.56 o 6 40 -6 1156.31 1616.59 567.33 o 0 42 -6 5948.08 4763.97 1055.93 o 2 42 -6 2369.11 2597.70 655.30 o 4 42 -6 4842.85 4789.47 646.30 o 6 42 -6 1761.55 1171.93 890.06 o 2 44 -6 569.77 212.73 572.82 o 4 44 -6 2055.08 1874.18 561.93 o 6 44 -6 1653.41 1722.23 592.78 o 2 46 -6 6761.29 7602.10 1424.28 o 4 46 -6 3436.91 2824.57 648.13 o 2 48 -6 467.07 118.00 688.22 o 1 1 -5 7516.49 8205.02 373.00 o 3 1 -5 16435.76 17197.23 373.69 o 5 1 -5 22640.29 24011.85 543.13 o 7 1 -5 5125.42 6129.04 482.15 o 9 1 -5 13812.62 14125.77 616.40 o 11 1 -5 2215.24 1765.50 426.73 o 13 1 -5 1663.06 3007.30 597.49 o 1 3 -5 24957.54 26862.71 457.24 o 3 3 -5 17144.31 19086.87 392.90 o 5 3 -5 10470.73 11058.37 372.99 o 7 3 -5 17525.65 20115.88 1231.92 o 9 3 -5 83.98 -42.18 360.64 o 11 3 -5 6943.64 7137.87 533.53 o 13 3 -5 1287.79 1196.09 666.20 o 1 5 -5 8897.87 8675.92 260.56 o 3 5 -5 30902.86 33549.13 538.10 o 5 5 -5 1330.13 1104.93 212.65 o 7 5 -5 25408.38 28151.49 778.12 o 9 5 -5 1532.10 1401.68 351.68 o 11 5 -5 2540.54 2868.55 432.08 o 13 5 -5 345.79 742.97 557.64 o 1 7 -5 17456.84 17236.74 372.69 o 3 7 -5 20109.56 22053.60 398.57 o 5 7 -5 11046.51 11328.36 378.46 o 7 7 -5 6915.19 6686.52 436.07 o 9 7 -5 5424.37 5970.19 448.56 o 11 7 -5 251.11 930.09 338.80 o 13 7 -5 1325.30 1973.68 630.79 o 1 9 -5 45519.16 46853.27 622.67 o 3 9 -5 9807.21 10422.91 309.79 o 5 9 -5 34704.95 36265.61 718.56 o 7 9 -5 1880.69 2013.74 359.07 o 9 9 -5 6042.20 6428.44 445.44 o 11 9 -5 797.63 477.17 337.58 o 13 9 -5 21.08 1660.41 603.07 o 1 11 -5 16679.00 17023.26 380.09 o 3 11 -5 37154.57 39493.73 583.42 o 5 11 -5 5949.79 5963.75 359.21 o 7 11 -5 7292.62 7822.56 475.01 o 9 11 -5 4907.68 5788.17 450.37 o 11 11 -5 1582.39 2287.37 425.86 o 13 11 -5 1022.15 1138.44 483.38 o 1 13 -5 12435.02 12321.46 326.87 o 3 13 -5 10573.28 9662.64 311.12 o 5 13 -5 7336.06 7592.70 391.77 o 7 13 -5 14752.35 14683.29 596.35 o 9 13 -5 1161.04 981.83 367.52 o 11 13 -5 4950.35 4778.90 562.08 o 1 15 -5 14398.31 13950.88 348.00 o 3 15 -5 28802.13 29484.28 588.10 o 5 15 -5 5068.59 5143.44 368.66 o 7 15 -5 9783.20 10109.28 530.58 o 9 15 -5 6643.37 6292.91 486.82 o 11 15 -5 339.93 689.03 386.98 o 1 17 -5 38736.81 40743.92 611.51 o 3 17 -5 3474.43 3515.13 276.74 o 5 17 -5 37976.59 40428.91 847.22 o 7 17 -5 2477.41 2905.58 457.54 o 9 17 -5 6475.05 5986.75 468.95 o 11 17 -5 636.97 1740.22 780.61 o 1 19 -5 29535.81 30961.07 564.29 o 3 19 -5 9055.52 9298.38 385.96 o 5 19 -5 11941.58 12515.64 563.51 o 7 19 -5 161.82 680.63 318.26 o 9 19 -5 4166.72 4912.33 442.15 o 11 19 -5 2772.56 2155.51 449.72 o 1 21 -5 27714.19 27458.06 527.68 o 3 21 -5 41012.35 42123.97 764.17 o 5 21 -5 2101.62 2754.38 388.74 o 7 21 -5 12295.53 11719.98 534.92 o 9 21 -5 189.17 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