#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/71/2017150.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_2017150_Fobs loop_ _publ_author_name 'Castillo, Juan C.' 'Abon\'ia, Rodrigo' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; Seven 5-benzylamino-3-tert-butyl-1-phenyl-1H-pyrazoles: unexpected isomorphisms, and hydrogen-bonded supramolecular structures in zero, one and two dimensions ; _journal_coeditor_code SK3324 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o303 _journal_page_last o310 _journal_volume 65 _journal_year 2009 _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 106.007 _cell_angle_gamma 90.000 _cell_length_a 20.0380 _cell_length_b 7.3732 _cell_length_c 23.4440 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.7693 _[local]_cod_data_source_file sk3324Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JCC_amina' _shelx_refln_list_code 4 _shelx_f_calc_maximum 380.19 _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 2372.55 2050.30 35.15 o 6 0 0 2526.14 2304.16 41.87 o 8 0 0 26608.40 27050.26 383.88 o 10 0 0 3441.35 3622.56 66.09 o 12 0 0 2784.90 2984.28 60.13 o 14 0 0 850.40 1101.98 33.63 o 16 0 0 3396.60 3807.94 79.54 o 18 0 0 2287.25 2570.93 70.76 o 20 0 0 602.49 446.19 62.04 o 22 0 0 104.75 17.44 47.22 o 24 0 0 25.09 74.29 56.83 o 1 1 0 2.81 -10.44 6.96 o 3 1 0 131724.05 104471.12 2437.99 o 5 1 0 3154.86 3069.16 34.66 o 7 1 0 582.44 588.28 12.64 o 9 1 0 988.78 1001.15 18.67 o 11 1 0 8470.01 9447.39 101.26 o 13 1 0 594.90 674.86 18.80 o 15 1 0 3.67 -8.10 17.29 o 17 1 0 6857.86 6976.57 86.27 o 19 1 0 9.41 -12.34 23.43 o 21 1 0 1123.01 1023.50 59.44 o 23 1 0 13.01 -53.67 35.78 o 0 2 0 144540.83 123989.15 2219.82 o 2 2 0 24096.24 23037.25 257.33 o 4 2 0 102.87 105.07 10.00 o 6 2 0 1257.61 1209.77 20.28 o 8 2 0 9472.48 10563.27 118.11 o 10 2 0 1125.21 1169.56 21.14 o 12 2 0 25.42 8.86 9.70 o 14 2 0 186.52 181.62 13.55 o 16 2 0 198.24 271.14 19.91 o 18 2 0 197.04 247.21 23.49 o 20 2 0 154.66 106.13 26.82 o 22 2 0 63.46 62.33 43.83 o 24 2 0 43.63 64.20 51.14 o 1 3 0 154.84 146.78 6.92 o 3 3 0 3462.66 3490.03 49.85 o 5 3 0 10343.80 10952.45 138.92 o 7 3 0 3256.40 3298.14 44.54 o 9 3 0 678.29 728.38 18.05 o 11 3 0 1315.73 1466.82 28.91 o 13 3 0 52.77 43.48 15.53 o 15 3 0 1333.50 1219.79 38.71 o 17 3 0 760.02 726.14 33.19 o 19 3 0 914.76 906.67 52.09 o 21 3 0 29.95 -45.37 45.43 o 23 3 0 0.47 89.74 83.91 o 0 4 0 2734.65 2827.37 50.09 o 2 4 0 11524.86 12242.14 144.37 o 4 4 0 2091.35 2108.09 36.47 o 6 4 0 2195.89 2261.09 41.40 o 8 4 0 2556.86 2834.43 52.89 o 10 4 0 790.53 765.27 30.40 o 12 4 0 5.57 -5.31 15.46 o 14 4 0 98.77 91.67 18.86 o 16 4 0 153.01 169.81 31.90 o 18 4 0 708.42 752.05 48.95 o 20 4 0 250.09 212.30 49.29 o 22 4 0 15.14 85.66 67.91 o 1 5 0 1396.20 1387.32 24.06 o 3 5 0 4580.95 4804.68 94.32 o 5 5 0 3325.32 3565.43 56.41 o 7 5 0 114.01 76.67 17.16 o 9 5 0 1135.99 1179.01 44.01 o 11 5 0 1062.87 1039.17 38.32 o 13 5 0 384.38 478.08 42.75 o 15 5 0 595.26 617.46 58.43 o 17 5 0 263.45 312.17 36.87 o 19 5 0 95.42 10.92 62.65 o 21 5 0 10.73 65.00 72.04 o 0 6 0 2820.41 2934.51 74.63 o 2 6 0 1985.84 1977.40 41.90 o 4 6 0 241.67 242.13 16.98 o 6 6 0 377.64 408.37 20.04 o 8 6 0 511.99 505.85 27.31 o 10 6 0 40.49 -13.67 22.31 o 12 6 0 6.22 26.26 30.83 o 14 6 0 98.73 52.63 35.76 o 16 6 0 53.09 17.04 47.67 o 18 6 0 211.79 -16.55 65.56 o 1 7 0 831.17 858.07 20.77 o 3 7 0 1287.72 1362.62 42.77 o 5 7 0 597.95 634.06 29.23 o 7 7 0 0.49 0.41 22.42 o 9 7 0 56.99 8.98 30.86 o 11 7 0 347.03 369.09 50.70 o 13 7 0 107.88 3.25 46.73 o 15 7 0 65.65 -6.55 75.29 o 17 7 0 5.12 11.25 66.93 o 0 8 0 3.18 21.29 29.82 o 2 8 0 522.93 460.90 33.91 o 4 8 0 147.01 53.49 27.04 o 6 8 0 1.15 12.77 31.68 o 8 8 0 65.77 -13.41 52.34 o 10 8 0 0.14 -16.64 34.25 o 12 8 0 309.61 145.94 80.33 o 1 9 0 98.59 109.33 111.61 o 3 9 0 0.29 4.73 206.39 o 5 9 0 400.97 240.45 174.06 o 7 9 0 3.58 -1.57 120.79 o -25 1 1 6.83 -48.79 53.08 o -23 1 1 118.88 65.69 35.88 o -21 1 1 564.12 584.96 39.84 o -19 1 1 486.48 453.88 27.04 o -17 1 1 183.33 134.94 22.38 o -15 1 1 273.91 294.04 16.19 o -13 1 1 1.25 -4.06 10.56 o -11 1 1 598.94 562.36 14.92 o -9 1 1 1603.46 1519.68 22.88 o -7 1 1 1156.37 1081.38 16.90 o -5 1 1 7095.04 6645.58 67.80 o -3 1 1 841.47 781.27 17.43 o -1 1 1 609.64 227.10 18.50 o 1 1 1 1819.24 1503.46 33.42 o 3 1 1 1242.11 1185.61 19.89 o 5 1 1 2598.51 2440.72 28.73 o 7 1 1 663.44 645.57 13.95 o 9 1 1 1793.68 1859.28 28.87 o 11 1 1 47.59 12.01 10.81 o 13 1 1 3.56 3.28 12.50 o 15 1 1 79.93 63.37 15.29 o 17 1 1 502.53 514.58 23.29 o 19 1 1 58.58 72.03 23.56 o 21 1 1 52.34 41.41 42.76 o 23 1 1 120.72 69.97 37.00 o -24 2 1 38.11 82.48 60.16 o -22 2 1 127.81 129.44 32.03 o -20 2 1 36.95 17.93 24.77 o -18 2 1 2018.92 2138.84 47.40 o -16 2 1 1399.38 1386.76 30.57 o -14 2 1 1494.96 1625.25 31.14 o -12 2 1 40.05 28.34 11.23 o -10 2 1 967.81 1025.70 18.39 o -8 2 1 1364.28 1362.57 24.66 o -6 2 1 24.98 13.69 6.05 o -4 2 1 299.74 249.96 12.73 o -2 2 1 7560.26 7121.08 99.65 o 0 2 1 59675.87 52622.31 633.54 o 2 2 1 7076.27 6445.11 70.52 o 4 2 1 23021.64 22268.11 223.11 o 6 2 1 1057.37 1231.01 20.98 o 8 2 1 264.53 240.87 13.58 o 10 2 1 699.98 771.67 18.20 o 12 2 1 0.61 -0.53 10.70 o 14 2 1 1608.30 1622.40 30.00 o 16 2 1 60.35 21.35 16.78 o 18 2 1 592.47 557.50 29.88 o 20 2 1 139.37 77.14 31.39 o 22 2 1 71.44 152.74 44.93 o 24 2 1 2.68 -62.84 51.89 o -23 3 1 101.43 84.50 55.22 o -21 3 1 595.48 526.13 60.13 o -19 3 1 23.90 41.28 35.01 o -17 3 1 451.33 429.37 27.56 o -15 3 1 162.41 140.12 18.75 o -13 3 1 67.93 34.73 14.81 o -11 3 1 422.78 481.91 17.56 o -9 3 1 12.56 11.31 9.47 o -7 3 1 23.12 44.10 12.18 o -5 3 1 886.80 830.61 21.36 o -3 3 1 1424.79 1331.63 25.14 o -1 3 1 115.96 120.06 6.85 o 1 3 1 84.63 75.58 5.64 o 3 3 1 888.33 833.41 17.82 o 5 3 1 1364.49 1417.22 30.48 o 7 3 1 4208.32 4352.16 54.98 o 9 3 1 636.80 707.83 18.86 o 11 3 1 661.16 665.18 19.43 o 13 3 1 193.85 175.25 14.92 o 15 3 1 202.95 91.92 22.89 o 17 3 1 0.06 33.56 22.57 o 19 3 1 126.74 69.39 34.03 o 21 3 1 7.45 33.71 46.55 o 23 3 1 134.22 -25.19 66.80 o -22 4 1 0.07 -79.14 65.84 o -20 4 1 12.24 11.60 41.38 o -18 4 1 386.48 326.46 35.97 o -16 4 1 0.69 19.40 22.79 o -14 4 1 374.61 335.16 19.31 o -12 4 1 626.83 635.15 19.88 o -10 4 1 459.21 486.89 29.67 o -8 4 1 118.26 152.90 16.34 o -6 4 1 111.28 99.31 14.15 o -4 4 1 13.45 26.88 9.05 o -2 4 1 3317.37 3254.41 42.50 o 0 4 1 1413.47 1444.81 23.34 o 2 4 1 11187.34 11476.27 129.61 o 4 4 1 257.34 228.83 12.13 o 6 4 1 1079.23 1033.53 26.58 o 8 4 1 1310.21 1446.22 34.10 o 10 4 1 32.43 22.82 10.70 o 12 4 1 90.03 64.08 22.03 o 14 4 1 4011.97 4053.75 68.19 o 16 4 1 348.40 355.15 33.65 o 18 4 1 0.30 -11.51 38.09 o 20 4 1 217.06 227.03 49.51 o 22 4 1 116.05 74.25 71.62 o -21 5 1 178.38 3.17 71.62 o -19 5 1 444.89 325.67 77.71 o -17 5 1 128.83 191.63 48.16 o -15 5 1 544.37 612.18 51.46 o -13 5 1 163.13 231.23 39.21 o -11 5 1 146.11 96.93 22.37 o -9 5 1 475.50 499.10 35.07 o -7 5 1 1829.99 1844.52 40.81 o -5 5 1 15.92 -10.08 12.35 o -3 5 1 858.94 825.23 22.91 o -1 5 1 19.82 8.48 8.02 o 1 5 1 350.59 351.57 12.11 o 3 5 1 51.58 42.17 15.11 o 5 5 1 3062.10 3313.12 54.07 o 7 5 1 0.35 -9.98 16.75 o 9 5 1 191.27 164.42 21.80 o 11 5 1 770.22 752.51 51.73 o 13 5 1 423.50 472.36 59.50 o 15 5 1 997.78 1035.05 61.38 o 17 5 1 17.65 -4.30 30.61 o 19 5 1 36.42 92.73 63.85 o 21 5 1 0.19 -86.53 77.54 o -18 6 1 1.68 -7.74 57.44 o -16 6 1 42.91 82.01 47.90 o -14 6 1 36.33 131.06 56.98 o -12 6 1 137.01 142.07 39.86 o -10 6 1 811.85 882.14 48.53 o -8 6 1 14.16 18.52 17.36 o -6 6 1 717.38 766.35 24.45 o -4 6 1 240.40 236.01 16.44 o -2 6 1 133.57 138.19 15.62 o 0 6 1 149.39 165.22 12.45 o 2 6 1 2751.06 3023.14 56.45 o 4 6 1 1734.89 1823.36 39.52 o 6 6 1 34.06 27.62 15.42 o 8 6 1 438.03 412.59 29.29 o 10 6 1 54.28 26.24 28.76 o 12 6 1 209.58 318.34 61.10 o 14 6 1 268.93 208.96 54.96 o 16 6 1 58.72 63.23 58.48 o 18 6 1 108.11 18.70 69.88 o -17 7 1 21.09 52.37 73.34 o -15 7 1 171.78 69.23 145.65 o -13 7 1 0.14 153.18 56.98 o -11 7 1 79.07 94.72 44.19 o -9 7 1 823.54 835.84 46.16 o -7 7 1 30.18 23.88 21.26 o -5 7 1 1092.06 1148.52 40.84 o -3 7 1 321.61 324.65 25.15 o -1 7 1 32.84 45.91 11.68 o 1 7 1 2.13 4.81 12.68 o 3 7 1 19.13 20.07 16.57 o 5 7 1 0.01 9.70 18.44 o 7 7 1 305.40 296.82 26.62 o 9 7 1 100.28 36.20 28.39 o 11 7 1 375.15 321.89 56.82 o 13 7 1 571.00 503.21 69.16 o 15 7 1 11.24 -9.02 68.93 o -14 8 1 3.99 -31.08 96.28 o -12 8 1 14.40 115.76 63.12 o -10 8 1 47.34 -75.61 58.16 o -8 8 1 34.78 -51.58 50.33 o -6 8 1 71.70 119.04 36.01 o -4 8 1 573.87 574.67 37.96 o -2 8 1 11.64 34.78 29.54 o 0 8 1 456.14 403.07 28.94 o 2 8 1 138.90 120.17 31.46 o 4 8 1 145.86 121.54 39.42 o 6 8 1 129.25 86.39 37.11 o 8 8 1 9.27 15.18 43.64 o 10 8 1 53.97 72.82 50.90 o 12 8 1 696.70 664.03 111.41 o -7 9 1 2.31 127.47 75.71 o -5 9 1 292.36 249.50 155.52 o -3 9 1 154.80 153.62 82.95 o -1 9 1 8.18 51.12 79.85 o 1 9 1 235.71 168.56 103.51 o 3 9 1 8.30 40.77 75.12 o 5 9 1 23.17 -169.51 113.00 o 7 9 1 3.52 -143.53 115.73 o -24 0 2 24.30 -2.68 53.18 o -22 0 2 587.59 523.47 69.00 o -20 0 2 17.07 -50.50 34.12 o -18 0 2 774.57 587.02 47.35 o -16 0 2 314.76 337.96 25.29 o -14 0 2 1294.12 1349.61 38.78 o -12 0 2 59.51 15.93 14.12 o -10 0 2 14325.95 15285.73 224.21 o -8 0 2 2010.04 2193.07 45.40 o -6 0 2 2110.12 1876.27 38.02 o -4 0 2 1905.33 1490.91 46.72 o 4 0 2 6858.04 6208.65 88.29 o 6 0 2 604.21 582.15 18.30 o 8 0 2 8955.16 9425.73 145.60 o 10 0 2 221.02 199.57 16.97 o 12 0 2 129.66 128.15 19.25 o 14 0 2 658.65 713.58 31.60 o 16 0 2 2321.86 2275.85 59.81 o 18 0 2 0.49 13.86 28.24 o 20 0 2 100.85 57.19 38.88 o 22 0 2 44.19 83.20 82.84 o 24 0 2 410.28 727.13 163.12 o -25 1 2 276.85 145.40 70.56 o -23 1 2 6.98 25.03 85.39 o -21 1 2 83.49 -12.11 34.41 o -19 1 2 3793.30 3701.11 64.53 o -17 1 2 1033.61 1040.05 26.09 o -15 1 2 125.77 172.09 17.75 o -13 1 2 493.81 567.67 17.52 o -11 1 2 2883.67 3110.82 41.95 o -9 1 2 1256.20 1306.93 21.85 o -7 1 2 38.42 50.75 7.36 o -5 1 2 556.25 486.38 11.72 o -3 1 2 8510.44 7811.87 113.46 o -1 1 2 3079.75 2507.28 59.62 o 1 1 2 918.92 836.78 13.66 o 3 1 2 1071.41 1136.55 17.03 o 5 1 2 656.88 606.63 11.92 o 7 1 2 823.96 756.19 14.99 o 9 1 2 762.53 769.87 16.59 o 11 1 2 1743.25 1660.76 34.51 o 13 1 2 562.49 559.22 21.38 o 15 1 2 2899.94 2892.65 48.77 o 17 1 2 2227.73 2249.04 41.24 o 19 1 2 75.40 65.48 28.10 o 21 1 2 2.40 21.85 31.92 o 23 1 2 4.13 24.20 43.49 o -24 2 2 38.97 86.00 101.82 o -22 2 2 418.39 382.41 36.72 o -20 2 2 197.43 227.03 30.47 o -18 2 2 16.03 17.13 20.94 o -16 2 2 253.63 213.75 18.59 o -14 2 2 747.11 738.29 19.52 o -12 2 2 0.59 6.97 10.13 o -10 2 2 2214.49 2204.32 31.41 o -8 2 2 6881.72 7032.18 80.54 o -6 2 2 5015.20 4846.84 65.74 o -4 2 2 2036.66 1945.33 31.37 o -2 2 2 59119.54 54805.84 917.60 o 0 2 2 18700.74 18107.43 195.92 o 2 2 2 19637.43 18411.88 218.36 o 4 2 2 8087.31 7663.65 79.22 o 6 2 2 425.15 406.95 10.95 o 8 2 2 18.15 16.66 6.84 o 10 2 2 799.94 891.11 20.10 o 12 2 2 554.12 530.04 19.70 o 14 2 2 81.45 76.20 15.19 o 16 2 2 1857.95 1745.69 34.97 o 18 2 2 173.65 204.72 24.17 o 20 2 2 306.59 344.14 31.09 o 22 2 2 74.78 126.54 61.72 o -23 3 2 140.39 85.97 60.38 o -21 3 2 8.55 48.66 51.67 o -19 3 2 2013.06 2005.68 54.48 o -17 3 2 42.95 8.10 21.58 o -15 3 2 298.62 294.41 21.62 o -13 3 2 1773.56 2157.71 39.18 o -11 3 2 814.25 832.69 21.42 o -9 3 2 2548.82 2646.11 39.85 o -7 3 2 3433.71 3523.29 61.34 o -5 3 2 10135.10 10367.68 135.83 o -3 3 2 5030.52 4691.12 69.92 o -1 3 2 279.70 260.65 8.17 o 1 3 2 2462.47 2484.99 37.69 o 3 3 2 1163.31 1163.84 19.22 o 5 3 2 4818.43 4609.90 62.07 o 7 3 2 966.34 1032.80 20.44 o 9 3 2 2.47 5.75 9.50 o 11 3 2 4.60 33.48 12.59 o 13 3 2 223.01 193.35 23.62 o 15 3 2 1898.51 1934.14 39.64 o 17 3 2 589.21 563.38 38.33 o 19 3 2 7.49 75.46 39.57 o 21 3 2 0.00 62.24 56.79 o 23 3 2 28.66 13.44 73.79 o -22 4 2 59.23 -54.29 63.64 o -20 4 2 95.22 128.17 42.10 o -18 4 2 88.76 65.86 30.59 o -16 4 2 324.58 290.22 37.07 o -14 4 2 614.69 661.20 24.43 o -12 4 2 136.73 110.60 12.06 o -10 4 2 64.84 72.31 17.57 o -8 4 2 647.19 678.70 24.45 o -6 4 2 4263.87 4372.90 63.61 o -4 4 2 794.26 755.22 19.97 o -2 4 2 7312.38 7917.47 92.29 o 0 4 2 648.49 570.74 13.06 o 2 4 2 1064.35 1016.74 17.37 o 4 4 2 3189.66 3184.63 67.56 o 6 4 2 197.71 190.90 20.52 o 8 4 2 10.42 4.36 16.34 o 10 4 2 351.97 361.52 16.27 o 12 4 2 0.33 -0.80 12.78 o 14 4 2 142.07 92.07 17.91 o 16 4 2 138.91 112.81 23.49 o 18 4 2 670.58 699.54 57.17 o 20 4 2 173.77 206.24 50.89 o 22 4 2 48.77 46.05 71.24 o -21 5 2 569.44 598.94 132.37 o -19 5 2 37.41 40.77 56.40 o -17 5 2 56.22 15.11 45.26 o -15 5 2 557.08 491.91 47.95 o -13 5 2 355.80 425.99 34.65 o -11 5 2 1.02 -1.91 19.49 o -9 5 2 1590.15 1684.42 41.49 o -7 5 2 499.21 504.64 22.16 o -5 5 2 280.98 288.60 18.76 o -3 5 2 1172.30 1303.90 29.20 o -1 5 2 463.24 428.27 14.13 o 1 5 2 5413.83 5579.03 66.74 o 3 5 2 25.50 35.70 11.69 o 5 5 2 260.61 174.66 13.59 o 7 5 2 158.61 162.85 19.53 o 9 5 2 90.67 103.04 22.13 o 11 5 2 1.28 -7.66 21.85 o 13 5 2 236.15 214.81 39.26 o 15 5 2 62.39 44.52 28.48 o 17 5 2 133.04 195.78 68.49 o 19 5 2 115.42 20.99 73.47 o -18 6 2 7.14 26.86 55.52 o -16 6 2 165.45 103.52 47.14 o -14 6 2 758.99 790.10 48.60 o -12 6 2 6.49 31.04 32.59 o -10 6 2 154.12 151.75 40.30 o -8 6 2 188.68 165.52 21.96 o -6 6 2 449.81 419.55 19.41 o -4 6 2 2874.44 3113.47 55.01 o -2 6 2 426.76 455.78 18.30 o 0 6 2 0.99 19.66 10.47 o 2 6 2 16.44 32.24 14.13 o 4 6 2 1057.28 1079.85 30.22 o 6 6 2 2578.19 2620.30 53.91 o 8 6 2 1280.12 1360.36 41.37 o 10 6 2 361.06 348.70 32.10 o 12 6 2 384.77 387.93 45.85 o 14 6 2 574.44 631.48 63.45 o 16 6 2 50.97 -89.31 61.71 o 18 6 2 977.26 997.02 94.56 o -17 7 2 7.99 52.32 63.60 o -15 7 2 479.97 315.80 68.19 o 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