#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:07:06 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180824 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/55/2015596.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_2015596_Fobs loop_ _publ_author_name 'Cruz, Silvia' 'Quiroga, Jairo' 'Torre, Jos\'e M. de la' 'Cobo, Justo' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; 3-[5-(4-Bromophenyl)-1H-pyrazol-3-ylamino]-5,5-dimethylcyclohex-2-en-1-one--(Z)-3-(4-bromophenyl)-3-chloroacrylonitrile (2/1): a stoichiometric cocrystal of a reaction product with one of its early precursors ; _journal_coeditor_code FA3037 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o608 _journal_page_last o611 _journal_volume 62 _journal_year 2006 _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 93.050 _cell_angle_gamma 90.000 _cell_length_a 13.4390 _cell_length_b 13.8680 _cell_length_c 46.1620 _exptl_crystal_F_000 3888.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file fa3037Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SC-198A in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 516.47 _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 84640.39 82816.66 633.64 o 6 0 0 25797.80 25252.78 298.50 o 8 0 0 7181.82 7122.76 112.22 o 10 0 0 769.53 843.94 69.62 o 12 0 0 849.19 853.57 93.51 o 14 0 0 4706.72 5056.61 194.52 o 16 0 0 336.98 373.38 199.00 o 5 1 0 102.15 265.43 19.24 o 7 1 0 1615.84 1799.80 38.45 o 9 1 0 390.18 552.33 44.28 o 11 1 0 5872.16 6188.51 103.90 o 13 1 0 1394.03 1382.64 69.44 o 15 1 0 1811.31 1650.17 107.92 o 17 1 0 120.43 272.15 168.22 o 0 2 0 554.27 150.44 11.82 o 2 2 0 162197.59 165808.98 4012.96 o 4 2 0 1578.46 1633.08 25.33 o 6 2 0 1314.02 1420.17 34.52 o 8 2 0 4120.54 3896.74 77.74 o 10 2 0 1824.67 1766.96 54.18 o 12 2 0 35.77 28.42 47.04 o 14 2 0 478.92 354.27 69.92 o 16 2 0 3.32 -60.84 138.33 o 1 3 0 743.51 792.98 14.25 o 3 3 0 46657.84 55276.69 364.05 o 5 3 0 19420.74 17422.57 160.16 o 7 3 0 25378.16 27600.61 303.63 o 9 3 0 303.08 452.36 36.84 o 11 3 0 2454.67 2597.79 72.75 o 13 3 0 273.67 284.52 90.77 o 15 3 0 10.49 -139.69 117.36 o 0 4 0 6596.60 6164.86 74.36 o 2 4 0 138995.08 137679.34 1016.80 o 4 4 0 9383.31 9649.84 77.92 o 6 4 0 6221.48 7342.67 93.65 o 8 4 0 664.33 820.06 37.88 o 10 4 0 2053.90 1881.89 57.28 o 12 4 0 1266.55 1360.89 90.40 o 14 4 0 84.10 67.11 85.49 o 16 4 0 86.01 71.65 213.92 o 1 5 0 10415.71 9793.54 74.76 o 3 5 0 11305.46 11777.42 108.26 o 5 5 0 10387.33 12660.06 126.52 o 7 5 0 6364.51 7133.34 103.76 o 9 5 0 3036.84 3180.91 82.77 o 11 5 0 15.83 -56.26 59.43 o 13 5 0 421.13 508.41 104.35 o 15 5 0 24.44 -41.87 175.45 o 0 6 0 97678.08 103210.87 1317.21 o 2 6 0 7914.62 7671.26 74.32 o 4 6 0 571.26 543.00 26.48 o 6 6 0 2190.61 1923.24 43.90 o 8 6 0 4073.43 4402.18 79.94 o 10 6 0 2714.14 3211.22 96.19 o 12 6 0 1421.79 1470.12 113.19 o 14 6 0 19.86 -89.32 123.71 o 16 6 0 138.12 311.47 190.47 o 1 7 0 4735.09 4326.31 49.41 o 3 7 0 66878.92 71926.77 718.75 o 5 7 0 861.30 878.95 34.64 o 7 7 0 1285.23 1349.71 59.22 o 9 7 0 19.56 93.43 73.25 o 11 7 0 351.84 417.17 76.69 o 13 7 0 710.58 552.96 122.56 o 15 7 0 0.33 235.99 167.51 o 0 8 0 26079.75 30380.81 476.51 o 2 8 0 16659.76 18159.03 195.81 o 4 8 0 272.24 517.15 36.72 o 6 8 0 2329.19 2264.29 58.86 o 8 8 0 284.74 317.14 53.35 o 10 8 0 405.86 534.43 70.98 o 12 8 0 3.43 42.41 94.53 o 14 8 0 69.65 115.01 158.37 o 1 9 0 48.00 46.72 26.05 o 3 9 0 804.21 806.55 37.85 o 5 9 0 69.22 96.44 43.36 o 7 9 0 510.39 550.76 55.65 o 9 9 0 9.39 -50.16 66.88 o 11 9 0 188.08 62.79 90.14 o 13 9 0 74.86 -16.86 156.96 o 15 9 0 500.89 663.23 254.24 o 0 10 0 10649.30 11015.08 466.85 o 2 10 0 220.92 292.34 58.61 o 4 10 0 1003.69 1013.31 56.90 o 6 10 0 232.15 349.30 50.22 o 8 10 0 743.64 648.78 57.88 o 10 10 0 324.36 255.68 72.26 o 12 10 0 13.22 73.95 96.26 o 14 10 0 70.59 127.37 168.61 o 1 11 0 2605.28 2619.15 117.70 o 3 11 0 864.86 899.59 67.40 o 5 11 0 410.06 480.34 56.48 o 7 11 0 544.07 562.56 60.18 o 9 11 0 880.72 1015.98 96.60 o 11 11 0 575.37 451.17 112.70 o 13 11 0 40.20 184.52 142.92 o 0 12 0 480.81 296.21 128.02 o 2 12 0 325.55 433.67 65.26 o 4 12 0 307.10 350.59 146.10 o 6 12 0 747.04 588.59 77.51 o 8 12 0 214.02 159.15 72.73 o 10 12 0 40.88 -71.27 100.04 o 12 12 0 88.93 65.52 175.28 o 1 13 0 1841.37 2056.99 99.99 o 3 13 0 10.52 42.41 84.69 o 5 13 0 10.53 46.66 108.79 o 7 13 0 0.05 -49.14 83.28 o 9 13 0 588.09 563.44 120.36 o 11 13 0 0.89 -150.74 122.78 o 0 14 0 5.23 20.39 107.88 o 2 14 0 29.44 -138.64 100.52 o 4 14 0 84.48 203.02 145.37 o 6 14 0 120.52 134.92 109.06 o 8 14 0 12.84 -210.21 161.99 o 10 14 0 268.12 -81.40 252.12 o 1 15 0 87.87 252.13 108.02 o 3 15 0 110.22 383.71 128.85 o 5 15 0 207.24 261.74 132.98 o 7 15 0 110.29 94.14 129.35 o 9 15 0 53.02 320.57 362.59 o 0 16 0 3100.24 2523.09 253.44 o 2 16 0 17.38 138.45 160.02 o 4 16 0 3.11 -81.06 123.83 o 6 16 0 120.57 245.02 153.64 o 8 16 0 363.66 93.29 75.32 o 1 17 0 98.84 19.16 123.43 o 3 17 0 334.30 805.00 237.87 o 5 17 0 141.42 50.97 144.50 o -17 1 1 3.62 61.58 220.15 o -15 1 1 161.94 143.62 89.39 o -13 1 1 1600.46 1641.61 77.41 o -11 1 1 4701.46 4426.16 83.83 o -9 1 1 15954.07 15944.00 183.46 o -7 1 1 2695.86 2986.35 47.08 o -5 1 1 31234.13 30264.78 246.35 o -3 1 1 100049.26 102645.11 720.90 o 3 1 1 23512.18 24146.02 169.45 o 5 1 1 78230.60 70119.12 558.21 o 7 1 1 3710.42 4662.60 56.60 o 9 1 1 1043.65 1188.89 45.83 o 11 1 1 3696.77 3353.84 82.60 o 13 1 1 7332.41 7711.55 149.27 o 15 1 1 6.12 30.82 71.05 o 17 1 1 61.30 175.91 170.90 o -16 2 1 8.97 104.89 117.87 o -14 2 1 11.56 -72.63 67.81 o -12 2 1 89.49 177.86 52.31 o -10 2 1 6077.27 6755.80 107.68 o -8 2 1 6559.10 6645.26 90.08 o -6 2 1 115795.97 113585.05 853.20 o -4 2 1 17610.11 16079.86 114.82 o -2 2 1 62343.82 65815.14 737.64 o 0 2 1 4193.28 4643.25 65.04 o 2 2 1 75931.02 78726.47 914.27 o 4 2 1 478.04 526.51 18.87 o 6 2 1 13156.70 14394.94 122.63 o 8 2 1 266.34 219.56 29.48 o 10 2 1 11132.92 11062.32 181.35 o 12 2 1 7.69 27.54 49.60 o 14 2 1 2512.65 2193.21 174.40 o 16 2 1 2.08 217.69 141.63 o -15 3 1 59.67 237.40 260.58 o -13 3 1 130.45 147.50 80.06 o -11 3 1 1461.64 1595.04 60.90 o -9 3 1 5263.50 5377.35 87.10 o -7 3 1 32408.24 35142.88 365.95 o -5 3 1 28282.01 28700.81 237.99 o -3 3 1 1463.71 1076.05 23.15 o -1 3 1 4437.33 5244.82 39.29 o 1 3 1 35235.43 33717.91 217.56 o 3 3 1 7943.78 9312.06 93.24 o 5 3 1 10931.44 10757.64 91.08 o 7 3 1 14263.54 13700.85 150.52 o 9 3 1 238.23 315.15 34.90 o 11 3 1 35.28 112.26 46.60 o 13 3 1 5.86 104.67 69.20 o 15 3 1 1096.93 912.17 158.81 o 17 3 1 137.46 -18.52 300.62 o -16 4 1 198.87 108.56 144.75 o -14 4 1 274.10 415.02 153.42 o -12 4 1 568.85 643.37 94.79 o -10 4 1 34.75 40.92 37.57 o -8 4 1 7956.64 8390.64 107.06 o -6 4 1 7182.24 6518.61 70.39 o -4 4 1 26635.69 27348.43 187.89 o -2 4 1 112.91 258.27 24.34 o 0 4 1 5988.87 5956.29 53.00 o 2 4 1 29770.36 28587.32 177.03 o 4 4 1 22283.88 20391.26 148.20 o 6 4 1 34917.79 34653.45 337.70 o 8 4 1 9468.17 9197.45 129.45 o 10 4 1 86.78 61.51 42.53 o 12 4 1 627.93 786.40 85.21 o 14 4 1 4.02 30.89 90.73 o 16 4 1 2.81 -133.20 179.68 o -15 5 1 216.36 241.00 150.24 o -13 5 1 29.10 42.47 113.78 o -11 5 1 589.93 542.08 67.82 o -9 5 1 7902.60 7418.76 127.20 o -7 5 1 7724.08 7940.23 95.29 o -5 5 1 3118.71 2554.79 45.00 o -3 5 1 2141.94 1913.23 47.84 o -1 5 1 6887.94 5918.93 53.41 o 1 5 1 4374.46 4595.49 54.03 o 3 5 1 1501.46 1714.03 28.36 o 5 5 1 39874.48 38198.48 298.88 o 7 5 1 7.18 88.50 26.23 o 9 5 1 4515.21 4462.68 92.25 o 11 5 1 1343.30 1419.21 76.06 o 13 5 1 100.57 69.03 106.47 o 15 5 1 459.19 581.70 154.60 o -16 6 1 137.91 255.31 142.33 o -14 6 1 78.75 193.73 142.39 o -12 6 1 2099.27 1736.71 110.73 o -10 6 1 3389.61 3660.22 97.76 o -8 6 1 1769.73 2166.69 62.57 o -6 6 1 7135.97 7245.03 97.90 o -4 6 1 21207.74 20189.88 207.64 o -2 6 1 1304.91 1496.88 25.96 o 0 6 1 5629.66 6678.00 81.54 o 2 6 1 46828.94 48577.16 380.98 o 4 6 1 7376.12 8129.42 81.18 o 6 6 1 130.85 224.03 27.99 o 8 6 1 1598.06 1409.83 52.62 o 10 6 1 3766.34 3805.40 98.42 o 12 6 1 359.19 528.58 113.76 o 14 6 1 128.90 -81.10 166.16 o 16 6 1 0.91 335.04 172.32 o -15 7 1 498.36 171.62 205.09 o -13 7 1 7.62 -24.25 108.80 o -11 7 1 43.20 15.85 63.34 o -9 7 1 1543.28 1345.68 113.34 o -7 7 1 169.59 164.30 42.12 o -5 7 1 3253.38 3056.68 55.85 o -3 7 1 4962.75 4242.08 64.24 o -1 7 1 492.80 466.14 18.60 o 1 7 1 16.94 -8.43 19.06 o 3 7 1 7509.80 7504.43 89.71 o 5 7 1 294.35 347.42 43.60 o 7 7 1 1488.77 1665.28 64.95 o 9 7 1 649.07 547.67 56.36 o 11 7 1 5.43 -22.70 66.54 o 13 7 1 129.93 99.74 155.66 o 15 7 1 4.55 -2.57 203.14 o -14 8 1 4.89 -29.23 158.86 o -12 8 1 2425.36 2051.39 124.93 o -10 8 1 1078.76 1328.11 78.21 o -8 8 1 2082.07 2063.18 69.93 o -6 8 1 259.93 281.70 43.40 o -4 8 1 18156.21 19287.58 270.97 o -2 8 1 813.03 991.13 28.19 o 0 8 1 508.22 310.47 20.14 o 2 8 1 2332.21 2114.52 76.66 o 4 8 1 6022.10 5479.72 130.18 o 6 8 1 859.09 838.91 45.41 o 8 8 1 1116.69 1058.75 69.72 o 10 8 1 6409.08 7126.96 205.98 o 12 8 1 99.41 30.04 112.18 o 14 8 1 67.41 -37.19 132.00 o -15 9 1 5.88 -51.44 169.01 o -13 9 1 177.00 -130.22 145.49 o -11 9 1 238.50 269.61 81.64 o -9 9 1 1652.25 1272.98 92.59 o -7 9 1 11097.62 12245.60 229.64 o -5 9 1 3060.03 3047.30 71.71 o -3 9 1 7.11 46.74 31.72 o -1 9 1 2250.63 1882.36 49.43 o 1 9 1 5693.14 5142.27 82.34 o 3 9 1 4970.17 5104.43 86.86 o 5 9 1 4397.16 4389.57 86.65 o 7 9 1 7813.67 8340.83 141.16 o 9 9 1 63.92 119.02 57.46 o 11 9 1 53.49 84.66 70.90 o 13 9 1 307.96 101.58 133.69 o 15 9 1 15.19 435.57 193.62 o -14 10 1 6.95 45.87 182.46 o -12 10 1 76.56 80.23 102.30 o -10 10 1 650.38 476.15 66.35 o -8 10 1 240.29 285.36 241.06 o -6 10 1 34.69 9.23 44.18 o -4 10 1 5028.74 4925.05 103.49 o -2 10 1 294.15 453.61 40.54 o 0 10 1 677.20 757.32 74.36 o 2 10 1 5338.58 5512.92 124.14 o 4 10 1 9547.46 8780.67 170.71 o 6 10 1 2878.53 2741.04 79.98 o 8 10 1 372.30 366.88 62.83 o 10 10 1 1000.34 837.33 119.29 o 12 10 1 1.81 22.03 107.41 o 14 10 1 149.00 165.49 169.73 o -13 11 1 92.45 56.06 134.72 o -11 11 1 114.04 169.04 133.32 o -9 11 1 281.25 380.19 78.07 o -7 11 1 532.96 694.31 55.30 o -5 11 1 21.03 80.19 66.28 o -3 11 1 52.83 84.69 62.65 o -1 11 1 88.17 233.48 57.01 o 1 11 1 1893.77 1966.86 82.76 o 3 11 1 587.54 489.49 60.26 o 5 11 1 1829.94 1837.02 65.07 o 7 11 1 1725.88 1439.41 83.10 o 9 11 1 861.81 678.48 78.45 o 11 11 1 280.96 311.02 95.48 o 13 11 1 196.53 135.31 139.21 o -12 12 1 25.80 182.86 159.92 o -10 12 1 370.43 40.79 97.06 o -8 12 1 2245.78 2172.62 122.66 o -6 12 1 281.78 290.97 81.89 o -4 12 1 3778.38 4008.97 172.72 o -2 12 1 403.04 474.87 78.97 o 0 12 1 1455.67 1535.10 86.70 o 2 12 1 1951.53 1996.57 137.56 o 4 12 1 221.22 324.53 85.62 o 6 12 1 237.14 425.29 92.50 o 8 12 1 4.95 44.19 74.77 o 10 12 1 88.39 108.48 95.65 o 12 12 1 69.44 28.02 126.39 o -11 13 1 232.87 211.92 151.31 o -9 13 1 46.89 28.55 140.22 o -7 13 1 88.61 112.24 93.60 o -5 13 1 769.69 797.26 103.03 o -3 13 1 8.31 44.73 74.61 o -1 13 1 3786.80 3603.54 147.43 o 1 13 1 10.50 33.54 78.03 o 3 13 1 34.81 -6.89 130.11 o 5 13 1 694.75 906.23 104.67 o 7 13 1 176.86 119.20 96.32 o 9 13 1 194.24 143.33 149.60 o 11 13 1 25.68 74.01 118.69 o -10 14 1 157.09 359.42 291.24 o -8 14 1 42.05 -145.35 319.51 o -6 14 1 35.84 105.61 111.75 o -4 14 1 71.44 -46.79 116.17 o -2 14 1 2863.53 2529.55 115.32 o 0 14 1 84.96 168.34 75.09 o 2 14 1 37.48 2.55 90.40 o 4 14 1 356.44 390.06 123.28 o 6 14 1 773.87 816.14 221.05 o 8 14 1 690.36 723.79 153.16 o 10 14 1 12.80 180.50 496.58 o -9 15 1 101.67 959.87 407.26 o -7 15 1 618.99 850.48 132.26 o -5 15 1 567.97 475.85 116.11 o -3 15 1 18.83 144.03 117.07 o -1 15 1 17.42 101.72 100.42 o 1 15 1 2.87 -17.79 98.60 o 3 15 1 853.85 322.69 229.66 o 5 15 1 569.15 364.87 111.62 o 7 15 1 108.55 45.04 144.74 o 9 15 1 38.71 -29.37 189.87 o -8 16 1 6.67 24.05 228.34 o -6 16 1 19.62 -25.06 150.95 o -4 16 1 167.43 86.34 120.52 o -2 16 1 2.88 -1.49 122.52 o 0 16 1 190.03 230.31 111.82 o 2 16 1 231.31 44.65 140.53 o 4 16 1 2.45 -51.88 127.86 o 6 16 1 20.77 -96.91 138.78 o -5 17 1 47.67 71.86 140.71 o -3 17 1 29.91 104.06 218.30 o -1 17 1 140.61 280.27 198.93 o 1 17 1 134.59 124.73 122.79 o 3 17 1 22.65 -144.49 163.59 o 5 17 1 175.97 75.41 97.69 o -16 0 2 1648.36 1826.60 201.97 o -14 0 2 7.81 52.93 109.52 o -12 0 2 38.09 36.46 67.82 o -10 0 2 8231.12 7478.31 154.09 o -8 0 2 79.25 16.87 41.42 o -6 0 2 51776.67 52013.44 574.28 o -4 0 2 56805.70 55296.45 523.23 o 4 0 2 2629.00 2281.17 79.16 o 6 0 2 11805.39 12370.42 146.27 o 8 0 2 24583.84 24831.98 290.74 o 10 0 2 7574.78 8295.21 164.00 o 12 0 2 108.31 151.18 87.16 o 14 0 2 250.76 487.12 97.71 o -17 1 2 91.98 50.31 128.03 o -15 1 2 1020.87 1113.51 88.79 o -13 1 2 2717.46 2743.95 90.66 o -11 1 2 12.85 99.74 45.40 o -9 1 2 3970.57 4199.86 70.08 o -7 1 2 868.99 700.40 31.26 o -5 1 2 5591.17 4707.01 60.16 o 3 1 2 61074.29 59816.10 411.62 o 5 1 2 36312.61 38912.38 305.47 o 7 1 2 1887.30 1789.23 34.12 o 9 1 2 6237.67 6526.86 87.40 o 11 1 2 2572.35 2487.89 67.80 o 13 1 2 1869.24 2112.95 72.72 o 15 1 2 81.06 77.51 74.32 o 17 1 2 5.10 241.82 251.33 o -16 2 2 0.22 77.43 161.35 o -14 2 2 11.51 -26.61 71.30 o -12 2 2 31.85 55.72 64.78 o -10 2 2 474.59 583.98 77.80 o -8 2 2 15612.80 15817.51 171.08 o -6 2 2 40979.88 41887.20 412.77 o -4 2 2 14851.00 13941.80 103.35 o -2 2 2 84185.55 81980.92 550.60 o 0 2 2 44.08 22.18 7.68 o 2 2 2 4514.05 3852.03 51.95 o 4 2 2 56364.82 58439.45 440.42 o 6 2 2 13357.17 14121.40 154.56 o 8 2 2 809.37 804.45 34.75 o 10 2 2 39.99 203.29 47.17 o 12 2 2 3566.30 3931.35 113.62 o 14 2 2 89.16 153.01 84.15 o 16 2 2 27.46 -123.39 159.20 o -15 3 2 46.56 -145.98 202.31 o -13 3 2 108.21 109.90 70.36 o -11 3 2 959.93 1057.36 52.44 o -9 3 2 13899.08 14006.62 195.90 o -7 3 2 809.27 729.98 29.86 o -5 3 2 91514.68 96874.11 665.48 o -3 3 2 45892.13 46478.38 258.60 o -1 3 2 10155.20 9227.79 73.87 o 1 3 2 10001.50 8185.27 78.98 o 3 3 2 165193.77 162182.77 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