#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/67/2006771.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_2006771_Fobs loop_ _publ_author_name 'Malhotra, S.' 'Parmar, V. S.' 'Errington, W.' _publ_section_title ; [3-(4-Bromophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]acetonitrile ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1885 _journal_page_last 1887 _journal_volume 53 _journal_year 1997 _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 117.742 _cell_angle_gamma 90.000 _cell_length_a 29.8956 _cell_length_b 4.1678 _cell_length_c 28.4868 _exptl_crystal_F_000 1488.00 _reflns_d_resolution_high 0.7413 _[local]_cod_data_source_file bm1183sup2.hkl _[local]_cod_data_source_block smp1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' smp1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 489.56 _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 2476.18 2778.24 55.83 o 6 0 0 417.10 548.42 20.42 o 8 0 0 76908.96 84854.20 1679.69 o 10 0 0 11869.52 12770.04 343.07 o 12 0 0 1777.93 1552.31 67.93 o 14 0 0 13400.34 16569.29 450.07 o 16 0 0 12335.63 13196.33 371.94 o 18 0 0 13282.65 13429.01 383.83 o 20 0 0 12918.04 12355.64 363.45 o 22 0 0 1562.58 1222.83 95.11 o 24 0 0 590.00 594.43 83.22 o 26 0 0 9.33 -1.70 69.63 o 28 0 0 2189.52 2094.09 139.27 o 30 0 0 1066.35 1153.19 125.68 o 32 0 0 28.09 -40.76 79.82 o 1 1 0 44.17 81.14 17.30 o 3 1 0 24193.00 24917.66 956.26 o 5 1 0 794.90 902.32 16.34 o 7 1 0 2379.02 2260.02 43.80 o 9 1 0 6399.56 7009.94 122.90 o 11 1 0 303.97 244.04 20.43 o 13 1 0 24505.81 28823.50 436.53 o 15 1 0 33.93 -32.20 32.20 o 17 1 0 1626.87 1638.75 53.29 o 19 1 0 19.43 6.08 55.81 o 21 1 0 907.15 712.50 57.03 o 23 1 0 1036.20 849.31 123.13 o 25 1 0 328.77 169.36 90.01 o 27 1 0 113.07 29.44 135.87 o 29 1 0 317.96 215.96 62.00 o 31 1 0 39.97 99.11 152.85 o 33 1 0 270.44 398.95 264.10 o 0 2 0 19019.12 18462.97 487.43 o 2 2 0 22358.51 21480.49 321.10 o 4 2 0 104.74 74.73 16.47 o 6 2 0 4605.69 4598.95 103.58 o 8 2 0 9324.93 9677.04 314.90 o 10 2 0 25990.70 28052.26 481.46 o 12 2 0 4984.45 5322.82 86.29 o 14 2 0 1605.96 1763.11 65.75 o 16 2 0 1328.85 1408.23 95.11 o 18 2 0 3975.36 4163.93 91.98 o 20 2 0 2112.27 2282.30 87.74 o 22 2 0 614.36 599.55 46.20 o 24 2 0 460.57 456.33 83.39 o 26 2 0 123.25 62.56 43.74 o 28 2 0 274.92 368.07 57.93 o 30 2 0 343.58 281.93 74.73 o 32 2 0 117.52 202.11 83.22 o 1 3 0 4489.84 4022.32 185.48 o 3 3 0 418.29 328.77 26.97 o 5 3 0 286.86 219.98 33.84 o 7 3 0 692.77 614.38 35.66 o 9 3 0 2025.65 2022.08 60.58 o 11 3 0 3005.71 2873.79 78.50 o 13 3 0 1313.87 1407.52 74.56 o 15 3 0 655.42 821.18 55.83 o 17 3 0 1239.45 1221.42 99.35 o 19 3 0 3328.25 2924.90 175.78 o 21 3 0 414.68 524.47 65.38 o 23 3 0 1209.42 1255.55 91.27 o 25 3 0 172.11 -57.05 57.05 o 27 3 0 324.93 113.83 73.79 o 29 3 0 191.23 283.63 108.70 o 0 4 0 1063.65 1262.80 227.58 o 2 4 0 206.22 215.47 62.90 o 4 4 0 2.17 -29.86 29.86 o 6 4 0 114.19 62.46 34.20 o 8 4 0 273.88 462.28 110.16 o 10 4 0 62.86 50.39 38.51 o 12 4 0 465.37 492.30 57.07 o 14 4 0 3.12 -2.15 157.95 o 16 4 0 120.49 224.67 192.76 o 18 4 0 34.25 -56.90 56.90 o 20 4 0 126.91 119.88 129.93 o 22 4 0 2.15 15.37 123.13 o 24 4 0 311.43 380.43 139.27 o 1 5 0 801.61 739.76 67.93 o 3 5 0 247.22 280.78 199.56 o 5 5 0 79.00 -46.07 46.07 o 7 5 0 96.87 103.97 219.09 o 9 5 0 176.21 103.60 90.01 o -33 1 1 923.81 719.34 67.84 o -31 1 1 1064.81 1121.62 75.40 o -29 1 1 1342.85 1023.50 221.64 o -27 1 1 56.38 57.23 111.24 o -25 1 1 506.95 345.28 58.81 o -23 1 1 3881.35 3983.96 117.67 o -21 1 1 4381.15 4579.46 123.54 o -19 1 1 4464.22 4419.83 97.12 o -17 1 1 652.54 660.43 61.19 o -15 1 1 561.80 489.44 31.17 o -13 1 1 21683.63 23428.93 357.74 o -11 1 1 16934.03 16949.25 762.14 o -9 1 1 2530.15 2391.66 43.04 o -7 1 1 319.63 323.76 18.94 o -5 1 1 29728.17 31102.60 884.31 o -3 1 1 166974.44 164647.94 4133.27 o -1 1 1 1810.47 1869.62 65.32 o 1 1 1 220.98 184.70 14.34 o 3 1 1 151.09 233.75 12.55 o 5 1 1 13017.56 12689.42 635.40 o 7 1 1 22264.19 23018.32 297.31 o 9 1 1 23173.42 23936.76 346.99 o 11 1 1 15075.92 16595.99 632.45 o 13 1 1 1988.31 2211.32 47.31 o 15 1 1 10528.82 11477.21 287.11 o 17 1 1 9906.58 10466.98 179.31 o 19 1 1 4113.47 3985.59 98.19 o 21 1 1 3085.21 2893.74 96.62 o 23 1 1 2478.46 2150.91 86.91 o 25 1 1 1990.77 1953.43 91.72 o 27 1 1 1965.00 1931.32 102.55 o 29 1 1 600.97 608.32 112.94 o 33 1 1 300.34 310.80 108.70 o -32 2 1 135.55 -74.73 74.73 o -30 2 1 102.28 107.00 69.63 o -28 2 1 19.78 135.87 64.54 o -26 2 1 723.62 691.02 104.13 o -24 2 1 2881.03 2829.39 140.89 o -22 2 1 629.73 634.18 47.97 o -20 2 1 2253.02 2072.01 136.11 o -18 2 1 118.15 58.93 36.77 o -16 2 1 2540.57 2566.65 80.71 o -14 2 1 3603.24 3687.12 79.49 o -12 2 1 1539.83 1484.24 33.15 o -10 2 1 8549.49 8137.31 174.13 o -8 2 1 61.68 74.03 16.57 o -6 2 1 148.23 123.36 12.34 o -4 2 1 11054.56 10596.50 224.06 o -2 2 1 12834.14 11346.94 244.65 o 0 2 1 1781.90 1686.72 81.32 o 2 2 1 855.43 908.77 49.31 o 4 2 1 31.38 18.02 21.16 o 6 2 1 5233.10 5066.83 84.85 o 8 2 1 8749.21 9197.83 290.52 o 10 2 1 14241.62 15556.10 222.20 o 12 2 1 46.47 52.87 34.50 o 14 2 1 2925.67 2969.53 93.89 o 16 2 1 2836.77 2909.47 71.48 o 18 2 1 187.26 168.75 33.22 o 20 2 1 21.07 -1.18 46.56 o 22 2 1 257.80 227.20 41.13 o 24 2 1 338.34 413.33 50.83 o 26 2 1 1189.52 1211.04 66.47 o 28 2 1 361.90 524.99 69.88 o 30 2 1 244.91 358.36 79.82 o -29 3 1 405.82 580.84 140.96 o -27 3 1 3.30 -20.38 91.71 o -25 3 1 249.61 212.84 65.24 o -23 3 1 920.68 872.05 119.74 o -21 3 1 452.18 443.68 81.52 o -19 3 1 655.24 666.27 177.48 o -17 3 1 0.36 124.42 39.41 o -15 3 1 29.70 65.29 26.45 o -13 3 1 793.31 934.27 64.41 o -11 3 1 2782.33 2548.39 66.57 o -9 3 1 570.36 560.90 53.54 o -7 3 1 303.90 369.41 34.22 o -5 3 1 1203.45 1217.19 43.46 o -3 3 1 5383.87 5362.98 188.66 o -1 3 1 1190.98 1046.14 37.18 o 1 3 1 13.36 -21.92 67.09 o 3 3 1 2.89 -12.95 27.77 o 5 3 1 1350.99 1189.66 47.85 o 7 3 1 3153.34 3132.07 73.42 o 9 3 1 4907.40 4730.55 97.15 o 11 3 1 14.23 43.94 32.16 o 13 3 1 266.46 276.15 138.42 o 15 3 1 1090.59 1033.02 57.79 o 17 3 1 1314.51 1183.56 70.98 o 19 3 1 221.33 202.96 54.55 o 21 3 1 301.66 494.67 69.63 o 23 3 1 35.85 -11.35 58.16 o 25 3 1 1261.45 1116.67 200.41 o 27 3 1 169.96 198.12 94.26 o -22 4 1 763.66 732.08 83.23 o -20 4 1 543.87 673.82 86.37 o -18 4 1 19.54 220.55 148.61 o -16 4 1 2037.12 1960.32 133.32 o -14 4 1 530.48 856.45 107.85 o -12 4 1 4029.49 4406.15 104.99 o -10 4 1 2325.43 2390.39 94.66 o -8 4 1 8.72 23.18 44.39 o -6 4 1 82.60 23.90 66.02 o -4 4 1 1047.33 1229.06 52.93 o -2 4 1 5399.92 5289.91 109.17 o 0 4 1 395.12 508.57 64.93 o 2 4 1 208.56 228.62 47.80 o 4 4 1 19.30 -29.06 98.51 o 6 4 1 4200.83 4034.88 99.78 o 8 4 1 3371.00 3608.83 176.49 o 10 4 1 413.44 349.69 70.48 o 12 4 1 2.88 -21.64 44.61 o 14 4 1 1860.94 1803.76 87.24 o 16 4 1 1145.35 1281.43 89.67 o 18 4 1 100.22 71.33 60.05 o 20 4 1 125.20 273.48 68.98 o 22 4 1 12.03 5.98 86.62 o -15 5 1 61.69 42.46 127.38 o -13 5 1 337.66 509.51 120.58 o -11 5 1 400.79 168.14 98.51 o -9 5 1 1.07 76.43 103.60 o -7 5 1 445.88 384.75 170.69 o -5 5 1 123.18 249.54 43.18 o -3 5 1 65.99 -10.92 59.44 o -1 5 1 199.56 17.46 80.75 o 1 5 1 132.86 121.34 46.20 o 3 5 1 18.47 1.97 91.33 o 5 5 1 66.52 146.84 87.48 o -34 0 2 436.42 275.14 78.12 o -32 0 2 389.09 312.50 71.33 o -30 0 2 422.01 307.40 69.63 o -28 0 2 1613.35 1547.21 117.19 o -26 0 2 107.11 144.36 66.24 o -24 0 2 3088.95 3135.19 149.46 o -22 0 2 3580.58 3727.92 154.55 o -20 0 2 4318.59 4954.14 181.73 o -18 0 2 2488.97 2715.69 117.19 o -16 0 2 19344.90 20878.06 562.16 o -14 0 2 16355.01 16638.93 450.07 o -12 0 2 16014.10 18084.24 480.64 o -10 0 2 3981.14 4541.44 137.57 o -8 0 2 20344.55 21864.81 565.56 o -6 0 2 7361.64 8155.57 217.39 o -4 0 2 8471.73 8872.28 230.98 o 0 0 2 818.59 528.85 58.59 o 2 0 2 328.76 336.56 14.44 o 4 0 2 30898.35 33327.45 1368.89 o 6 0 2 146059.58 165033.25 9168.65 o 8 0 2 5880.09 7028.70 114.72 o 10 0 2 11904.52 14072.65 268.36 o 12 0 2 38414.20 43181.08 786.54 o 14 0 2 14028.66 14246.54 443.27 o 16 0 2 4563.21 4629.76 157.95 o 18 0 2 6603.59 6963.31 224.18 o 20 0 2 71.02 -3.40 56.05 o 22 0 2 7066.90 6864.81 234.38 o 24 0 2 8166.96 7997.62 273.44 o 26 0 2 898.47 721.81 101.90 o 28 0 2 138.49 120.58 93.41 o 30 0 2 3.94 271.74 105.30 o 32 0 2 44.96 1.70 90.01 o -33 1 2 390.57 379.14 70.48 o -31 1 2 194.77 186.56 135.02 o -29 1 2 304.24 96.47 150.31 o -27 1 2 571.02 550.58 57.50 o -25 1 2 9.11 115.49 54.35 o -23 1 2 2631.54 2612.85 94.78 o -21 1 2 66.38 161.35 54.35 o -19 1 2 1839.10 1971.78 60.96 o -17 1 2 1240.10 1298.12 59.38 o -15 1 2 1303.87 1187.83 41.78 o -13 1 2 558.98 483.37 44.62 o -11 1 2 17.56 -5.56 13.66 o -9 1 2 81.35 120.29 27.61 o -7 1 2 2977.84 3114.71 43.39 o -5 1 2 14703.36 14792.70 198.72 o -3 1 2 89214.69 88162.42 1430.53 o -1 1 2 21952.67 20319.67 450.18 o 1 1 2 6271.17 6450.30 74.45 o 3 1 2 2038.21 1726.28 55.34 o 5 1 2 15590.76 16647.50 345.78 o 7 1 2 26.12 56.09 13.92 o 9 1 2 3464.82 4251.42 92.64 o 11 1 2 2.54 40.69 14.92 o 13 1 2 4026.56 4116.03 71.04 o 15 1 2 52.87 32.47 19.67 o 17 1 2 188.20 236.32 55.58 o 19 1 2 1822.23 1889.81 61.84 o 21 1 2 706.39 756.29 63.69 o 23 1 2 924.89 819.27 63.84 o 25 1 2 222.69 275.13 94.26 o 27 1 2 4.32 -20.15 112.09 o 29 1 2 74.10 -27.31 84.92 o 31 1 2 3.03 -61.77 61.77 o -32 2 2 333.55 431.39 107.00 o -30 2 2 48.64 112.09 83.22 o -28 2 2 4.62 88.02 44.24 o -26 2 2 2738.00 2360.52 78.97 o -24 2 2 41.34 -35.08 35.08 o -22 2 2 2762.65 2694.47 77.03 o -20 2 2 63.07 64.03 62.57 o -18 2 2 788.68 769.71 35.45 o -16 2 2 2185.24 2238.67 49.78 o -14 2 2 7884.15 7887.06 124.98 o -12 2 2 2403.23 2412.43 52.55 o -10 2 2 107.05 146.50 17.90 o -8 2 2 769.43 804.86 21.42 o -6 2 2 7618.05 7577.78 133.19 o -4 2 2 10616.40 10050.61 164.49 o -2 2 2 2007.20 1891.50 53.93 o 0 2 2 10147.47 10185.44 437.46 o 2 2 2 7479.02 7537.21 102.84 o 4 2 2 16962.31 16759.89 508.87 o 6 2 2 6947.14 7100.03 175.36 o 8 2 2 406.53 488.26 22.15 o 10 2 2 1699.53 1732.55 35.35 o 12 2 2 3845.58 3923.50 63.71 o 14 2 2 5851.28 5965.43 158.06 o 16 2 2 4119.80 4136.70 89.70 o 18 2 2 1796.81 1572.41 56.12 o 20 2 2 1656.88 1758.74 72.64 o 22 2 2 5292.96 5490.62 120.30 o 24 2 2 655.11 789.88 90.90 o 26 2 2 192.73 364.40 72.63 o 28 2 2 39.94 228.76 176.63 o 30 2 2 182.20 166.44 79.82 o -29 3 2 373.60 459.37 86.57 o -27 3 2 1270.69 1135.12 97.83 o -25 3 2 521.80 353.85 72.98 o -23 3 2 1278.12 1375.59 108.70 o -21 3 2 223.71 395.36 58.71 o -19 3 2 968.34 954.05 61.77 o -17 3 2 1455.55 1516.81 155.40 o -15 3 2 4684.23 4566.08 97.46 o -13 3 2 8893.31 8629.18 343.41 o -11 3 2 778.23 782.88 40.49 o -9 3 2 649.00 646.89 48.88 o -7 3 2 6410.55 6347.02 148.86 o -5 3 2 15396.09 15009.73 352.78 o -3 3 2 1660.74 1515.75 46.03 o -1 3 2 3806.29 3570.13 143.35 o 1 3 2 687.91 628.20 48.40 o 3 3 2 7880.93 7310.30 129.65 o 5 3 2 12697.07 12542.47 387.90 o 7 3 2 8228.21 7878.53 139.35 o 9 3 2 8.13 35.70 26.45 o 11 3 2 653.16 547.40 45.91 o 13 3 2 927.45 823.79 52.23 o 15 3 2 869.75 810.11 84.07 o 17 3 2 297.86 263.26 60.29 o 19 3 2 107.46 -9.82 46.22 o 21 3 2 158.34 146.92 64.17 o 23 3 2 812.43 877.30 231.83 o 25 3 2 362.10 189.28 76.83 o 27 3 2 188.53 149.19 337.98 o -24 4 2 120.07 52.65 84.92 o -22 4 2 2.80 -1.70 73.03 o -20 4 2 387.04 326.09 100.20 o -18 4 2 0.02 -21.23 157.10 o -16 4 2 237.72 132.45 53.19 o -14 4 2 239.68 535.18 131.62 o -12 4 2 475.66 569.91 152.34 o -10 4 2 123.32 101.97 40.48 o -8 4 2 63.64 6.67 40.00 o -6 4 2 228.41 297.80 118.35 o -4 4 2 492.85 387.47 63.31 o -2 4 2 116.87 45.16 41.47 o 0 4 2 93.59 7.33 47.07 o 2 4 2 372.82 390.97 29.32 o 4 4 2 329.68 430.07 71.34 o 6 4 2 424.36 462.69 43.46 o 8 4 2 24.84 -45.67 45.67 o 10 4 2 3.92 132.47 69.63 o 12 4 2 1364.01 1341.91 287.02 o 14 4 2 31.47 -30.07 48.10 o 16 4 2 6.96 -40.53 73.03 o 18 4 2 60.90 -36.40 52.68 o 20 4 2 118.12 130.08 105.30 o 22 4 2 17.90 88.53 66.24 o -15 5 2 956.70 1231.32 146.06 o -13 5 2 632.58 163.04 96.81 o -11 5 2 20.90 56.05 100.20 o -9 5 2 83.36 71.07 58.24 o -7 5 2 690.72 788.19 186.82 o -5 5 2 2453.36 2929.01 181.58 o -3 5 2 340.31 307.42 46.52 o -1 5 2 11.01 39.30 40.77 o 1 5 2 4.36 95.74 56.99 o 3 5 2 1298.54 1401.48 70.33 o 5 5 2 633.22 666.41 162.19 o 7 5 2 737.58 752.95 72.22 o 9 5 2 200.51 307.92 64.04 o 11 5 2 937.25 786.35 101.90 o -35 1 3 70.39 354.96 88.32 o -33 1 3 55.19 214.58 54.68 o -31 1 3 134.44 161.35 67.93 o -29 1 3 906.31 813.43 141.81 o -27 1 3 1675.01 1695.19 78.65 o -25 1 3 5450.26 5411.17 332.88 o -23 1 3 3158.73 3259.90 135.87 o -21 1 3 12066.79 12722.31 262.97 o -19 1 3 11444.76 11381.48 235.35 o -17 1 3 20768.11 21783.23 371.07 o -15 1 3 10040.52 10589.45 174.47 o -13 1 3 662.30 652.94 24.84 o -11 1 3 4540.90 4725.76 190.71 o -9 1 3 11696.32 11837.97 208.51 o -7 1 3 84403.36 87422.78 1766.55 o -5 1 3 146.82 126.45 11.29 o -3 1 3 3818.02 3852.31 112.22 o -1 1 3 37666.10 34656.74 990.13 o 1 1 3 36486.77 36796.27 465.65 o 3 1 3 12809.10 12494.39 661.78 o 5 1 3 3979.17 4235.61 80.42 o 7 1 3 101.33 185.03 17.97 o 9 1 3 20861.54 22853.82 695.65 o 11 1 3 5699.88 5521.61 70.11 o 13 1 3 8398.48 8829.30 150.25 o 15 1 3 2893.40 3060.98 78.69 o 17 1 3 285.20 270.79 24.35 o 19 1 3 7846.28 8416.38 155.98 o 21 1 3 4841.70 4514.80 551.97 o 23 1 3 284.90 250.49 49.74 o 25 1 3 57.08 171.82 118.04 o 27 1 3 20.37 3.40 112.09 o 29 1 3 45.96 -4.22 128.23 o 31 1 3 104.09 82.67 90.86 o -32 2 3 444.32 222.49 98.51 o -30 2 3 42.23 -73.03 73.03 o -28 2 3 106.79 297.21 90.01 o -26 2 3 1095.84 1052.10 110.39 o -24 2 3 566.85 377.90 56.65 o -22 2 3 99.61 -12.79 49.43 o -20 2 3 1022.15 1045.19 82.37 o -18 2 3 1169.15 1035.82 39.59 o -16 2 3 2499.64 2465.80 78.66 o -14 2 3 242.11 307.87 43.86 o -12 2 3 3.59 13.75 19.90 o -10 2 3 255.98 317.08 27.12 o -8 2 3 25794.82 26367.25 493.38 o -6 2 3 10866.67 11112.82 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