#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180852 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018359.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_2018359_Fobs loop_ _publ_author_name 'Quiroga, Jairo' 'D\'iaz, Yurina' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; Hydrogen-bonded assembly in six closely related pyrazolo[3,4-b]pyridine derivatives; a simple chain, three types of chains of rings and a complex sheet structure ; _journal_coeditor_code YF3009 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o12 _journal_page_last o18 _journal_volume 68 _journal_year 2012 _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 108.820 _cell_angle_gamma 90.000 _cell_length_a 16.7840 _cell_length_b 9.6380 _cell_length_c 21.6990 _exptl_crystal_F_000 1440.00 _reflns_d_resolution_high 0.7690 _cod_data_source_file yf3009Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YD77' _shelx_refln_list_code 4 _shelx_f_calc_maximum 454.92 _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 6 0 0 31362.81 29593.03 507.42 o 8 0 0 51678.84 52542.10 439.63 o 10 0 0 2196.45 2309.96 39.95 o 12 0 0 10347.92 10475.33 132.90 o 14 0 0 147.59 120.79 33.91 o 16 0 0 582.47 416.30 44.54 o 18 0 0 665.45 739.88 63.99 o 20 0 0 30.79 81.15 66.85 o 3 1 0 21378.99 20669.84 155.28 o 5 1 0 2167.70 2202.92 18.45 o 7 1 0 495.94 555.34 9.51 o 9 1 0 10045.31 10384.64 86.13 o 11 1 0 390.86 367.77 13.12 o 13 1 0 436.84 464.99 18.38 o 15 1 0 72.29 77.60 24.05 o 17 1 0 35.07 65.75 29.56 o 19 1 0 5.29 -36.35 36.35 o 0 2 0 8841.30 8032.83 101.98 o 2 2 0 364.75 284.23 6.06 o 4 2 0 51400.23 47999.88 396.89 o 6 2 0 31.59 92.42 5.63 o 8 2 0 14040.69 14116.30 88.83 o 10 2 0 2030.77 2010.19 26.37 o 12 2 0 0.51 22.84 12.70 o 14 2 0 1251.17 1381.40 30.12 o 16 2 0 81.79 170.70 36.91 o 18 2 0 279.04 197.99 42.30 o 20 2 0 82.28 131.64 49.55 o 1 3 0 762.95 712.88 12.00 o 3 3 0 11007.35 11088.78 81.92 o 5 3 0 6.21 -1.73 8.32 o 7 3 0 3862.93 4003.63 39.28 o 9 3 0 4781.87 4682.03 43.75 o 11 3 0 389.72 385.79 14.55 o 13 3 0 339.95 301.55 16.12 o 15 3 0 7.84 10.80 27.71 o 17 3 0 306.92 301.06 36.58 o 19 3 0 0.32 -4.94 37.46 o 0 4 0 5675.69 5472.75 77.11 o 2 4 0 291.61 266.41 8.92 o 4 4 0 2977.79 2791.60 32.11 o 6 4 0 3104.69 2943.45 30.34 o 8 4 0 1279.81 1199.82 17.75 o 10 4 0 2160.63 2171.62 27.80 o 12 4 0 480.56 409.55 14.76 o 14 4 0 745.79 846.91 34.37 o 16 4 0 149.87 219.65 33.76 o 18 4 0 10.68 -1.60 44.05 o 1 5 0 1051.33 1270.80 17.93 o 3 5 0 0.29 13.37 9.94 o 5 5 0 5.27 -8.29 8.45 o 7 5 0 0.05 2.86 7.11 o 9 5 0 268.31 258.16 12.39 o 11 5 0 1702.20 1661.79 55.04 o 13 5 0 0.08 -7.62 20.85 o 15 5 0 720.05 736.10 36.78 o 17 5 0 569.03 527.59 45.01 o 0 6 0 16273.68 16432.95 196.08 o 2 6 0 71.56 70.01 8.91 o 4 6 0 7306.53 7123.89 92.59 o 6 6 0 2142.18 2148.28 36.70 o 8 6 0 1227.72 1156.00 27.21 o 10 6 0 1110.98 1183.31 29.08 o 12 6 0 64.75 27.90 25.71 o 14 6 0 8.06 26.31 23.08 o 16 6 0 484.05 517.80 43.04 o 18 6 0 7.63 -62.01 62.01 o 1 7 0 222.94 199.13 11.65 o 3 7 0 366.57 384.85 21.98 o 5 7 0 6.31 -2.32 16.76 o 7 7 0 22.81 -21.64 22.16 o 9 7 0 508.23 513.29 25.39 o 11 7 0 42.35 29.61 37.63 o 13 7 0 40.72 75.06 34.95 o 15 7 0 226.13 284.31 45.51 o 17 7 0 0.78 -59.85 59.85 o 0 8 0 3337.80 3199.45 88.75 o 2 8 0 540.16 505.20 17.61 o 4 8 0 2616.40 2575.73 51.53 o 6 8 0 136.84 139.40 26.16 o 8 8 0 1.49 -1.51 24.28 o 10 8 0 11.58 0.63 37.63 o 12 8 0 505.06 499.57 63.87 o 14 8 0 163.64 127.66 43.43 o 1 9 0 112.48 106.26 21.34 o 3 9 0 706.45 668.03 36.30 o 5 9 0 691.39 687.55 53.30 o 7 9 0 1361.74 1373.06 76.06 o 9 9 0 80.78 11.83 33.42 o 11 9 0 1903.07 1816.30 61.49 o 13 9 0 104.02 47.43 52.25 o 0 10 0 2145.89 2222.11 82.27 o 2 10 0 0.62 -24.50 30.20 o 4 10 0 961.67 993.14 48.02 o 6 10 0 401.90 329.06 36.86 o 8 10 0 387.13 406.72 42.56 o 10 10 0 512.22 581.56 49.95 o 12 10 0 98.90 69.44 53.65 o 1 11 0 1872.44 1845.74 70.59 o 3 11 0 619.70 638.48 51.89 o 5 11 0 1285.03 1309.80 69.01 o 7 11 0 29.16 46.37 52.54 o 9 11 0 620.44 622.36 63.62 o 0 12 0 53.81 0.36 94.85 o 2 12 0 199.00 232.26 45.92 o 4 12 0 57.49 116.04 54.00 o -19 1 1 426.61 486.71 43.72 o -17 1 1 296.70 260.39 30.47 o -15 1 1 627.45 705.45 27.99 o -13 1 1 5.71 26.31 9.46 o -11 1 1 1999.52 2103.87 25.77 o -9 1 1 206.88 258.10 8.11 o -7 1 1 731.57 727.33 10.49 o -5 1 1 2947.67 3288.51 24.38 o -3 1 1 1624.14 1534.89 12.69 o 1 1 1 1330.92 1184.24 20.57 o 3 1 1 18896.91 18076.64 111.14 o 5 1 1 11699.10 10755.78 68.35 o 7 1 1 12367.06 12889.71 85.91 o 9 1 1 3680.27 3312.40 32.20 o 11 1 1 9544.22 10371.65 90.27 o 13 1 1 273.46 254.45 24.02 o 15 1 1 4482.51 4922.45 79.60 o 17 1 1 6.52 14.03 31.83 o 19 1 1 166.98 200.15 46.37 o -20 2 1 169.55 67.76 44.51 o -18 2 1 140.24 183.76 44.25 o -16 2 1 215.10 201.92 29.09 o -14 2 1 132.19 48.21 27.08 o -12 2 1 901.93 879.39 18.08 o -10 2 1 16.14 32.81 8.30 o -8 2 1 154.52 163.10 7.24 o -6 2 1 23.11 14.24 5.84 o -4 2 1 769.76 726.36 9.43 o -2 2 1 39217.27 36640.39 298.26 o 0 2 1 11646.55 11142.99 94.18 o 2 2 1 25424.77 24952.89 212.48 o 4 2 1 28224.99 27767.88 175.10 o 6 2 1 89.05 77.51 5.94 o 8 2 1 4518.04 4712.99 37.10 o 10 2 1 86.38 102.82 12.56 o 12 2 1 861.29 845.40 20.68 o 14 2 1 221.96 218.59 30.49 o 16 2 1 382.03 352.35 30.16 o 18 2 1 0.51 16.72 34.96 o 20 2 1 39.53 78.14 54.87 o -19 3 1 12.04 -1.97 36.98 o -17 3 1 512.29 496.34 39.98 o -15 3 1 616.02 633.57 40.13 o -13 3 1 4399.64 4370.10 52.72 o -11 3 1 313.00 280.81 11.96 o -9 3 1 1637.56 1682.54 20.94 o -7 3 1 1407.12 1369.35 15.41 o -5 3 1 27.56 -2.60 5.96 o -3 3 1 4890.82 4790.20 42.95 o -1 3 1 20.25 18.19 5.74 o 1 3 1 86894.23 80099.73 1154.29 o 3 3 1 4943.78 5038.64 48.12 o 5 3 1 24123.89 23724.73 157.48 o 7 3 1 170.12 171.17 7.70 o 9 3 1 9525.25 9094.81 73.83 o 11 3 1 0.22 0.51 9.48 o 13 3 1 2547.96 2484.63 39.91 o 15 3 1 216.96 78.53 29.65 o 17 3 1 104.28 83.86 31.92 o 19 3 1 213.85 193.77 47.49 o -18 4 1 138.15 51.83 44.51 o -16 4 1 849.48 797.32 48.58 o -14 4 1 93.80 96.47 27.53 o -12 4 1 489.68 433.65 14.38 o -10 4 1 528.02 519.93 17.57 o -8 4 1 2700.07 2894.88 31.99 o -6 4 1 2924.80 2867.40 29.74 o -4 4 1 1683.05 1813.22 20.44 o -2 4 1 3685.22 3843.92 38.06 o 0 4 1 8182.38 8078.98 69.13 o 2 4 1 341.58 301.63 17.76 o 4 4 1 3010.13 3155.26 35.15 o 6 4 1 664.12 741.01 13.56 o 8 4 1 636.32 678.63 14.41 o 10 4 1 371.40 357.88 13.67 o 12 4 1 2297.13 2337.44 32.55 o 14 4 1 2.89 -2.00 21.80 o 16 4 1 0.01 26.80 35.85 o 18 4 1 62.61 -1.82 62.07 o -19 5 1 50.36 38.75 43.54 o -17 5 1 113.93 104.57 32.83 o -15 5 1 874.20 905.96 42.96 o -13 5 1 445.99 459.76 27.89 o -11 5 1 5226.75 5221.64 63.06 o -9 5 1 2143.83 2159.25 33.45 o -7 5 1 47.44 71.63 11.62 o -5 5 1 6521.74 6363.57 54.59 o -3 5 1 13810.67 14828.51 124.63 o -1 5 1 4020.53 3810.03 39.18 o 1 5 1 8006.43 8085.37 68.62 o 3 5 1 270.61 262.26 12.79 o 5 5 1 11328.35 11121.94 131.98 o 7 5 1 1628.14 1761.59 30.51 o 9 5 1 4719.17 4583.63 50.47 o 11 5 1 150.39 139.15 18.42 o 13 5 1 1633.96 1617.67 42.85 o 15 5 1 586.47 712.03 35.80 o 17 5 1 733.97 694.05 49.74 o -18 6 1 52.99 74.49 39.65 o -16 6 1 41.27 51.88 34.30 o -14 6 1 1015.25 978.49 37.60 o -12 6 1 38.28 49.94 22.30 o -10 6 1 2168.55 2250.47 35.64 o -8 6 1 301.77 280.12 15.20 o -6 6 1 2006.76 2105.33 37.03 o -4 6 1 1136.74 1244.80 19.95 o -2 6 1 3699.51 4031.82 40.74 o 0 6 1 493.99 544.55 15.52 o 2 6 1 369.68 313.87 16.54 o 4 6 1 45.52 48.80 17.64 o 6 6 1 1403.01 1493.80 33.64 o 8 6 1 51.68 66.38 19.94 o 10 6 1 66.34 45.95 25.72 o 12 6 1 53.35 72.40 23.85 o 14 6 1 18.28 13.98 25.51 o 16 6 1 110.75 115.00 35.78 o -17 7 1 8.24 24.20 60.38 o -15 7 1 284.48 279.19 44.26 o -13 7 1 332.53 340.48 39.93 o -11 7 1 162.42 163.52 26.79 o -9 7 1 2185.95 2164.77 51.42 o -7 7 1 3.35 -0.72 11.44 o -5 7 1 3689.48 3467.55 51.38 o -3 7 1 205.45 209.85 10.81 o -1 7 1 8339.05 8692.76 76.11 o 1 7 1 8174.08 8469.49 78.14 o 3 7 1 7422.74 7937.88 116.10 o 5 7 1 12965.51 13707.78 152.57 o 7 7 1 29.65 38.88 21.42 o 9 7 1 9501.22 10024.21 131.52 o 11 7 1 812.66 801.63 38.94 o 13 7 1 3149.66 3116.33 87.98 o 15 7 1 5.28 -19.92 66.61 o -16 8 1 6.76 49.99 63.11 o -14 8 1 193.25 145.37 42.75 o -12 8 1 664.89 584.40 45.76 o -10 8 1 1533.79 1628.68 53.68 o -8 8 1 3574.17 3612.95 76.08 o -6 8 1 1891.43 1911.23 44.34 o -4 8 1 9294.95 9247.92 125.84 o -2 8 1 264.72 256.76 16.31 o 0 8 1 15648.55 15685.49 186.56 o 2 8 1 37.66 38.99 20.95 o 4 8 1 14809.08 15132.21 180.46 o 6 8 1 396.59 337.32 24.02 o 8 8 1 8423.62 8658.57 135.86 o 10 8 1 2428.65 2573.33 66.44 o 12 8 1 2616.21 2488.34 80.92 o 14 8 1 1456.56 1498.30 69.84 o -13 9 1 949.02 917.03 67.75 o -11 9 1 732.36 762.56 58.58 o -9 9 1 756.44 665.82 48.45 o -7 9 1 1116.34 1059.49 67.89 o -5 9 1 0.37 11.53 23.68 o -3 9 1 1103.18 1077.62 41.04 o -1 9 1 1.03 -3.68 13.74 o 1 9 1 275.51 305.48 21.05 o 3 9 1 1.61 -15.79 29.79 o 5 9 1 1.49 4.75 20.29 o 7 9 1 47.21 14.29 26.98 o 9 9 1 71.16 74.68 35.01 o 11 9 1 260.95 299.98 63.55 o 13 9 1 23.00 58.77 45.39 o -12 10 1 29.30 -48.93 77.98 o -10 10 1 84.50 15.08 36.67 o -8 10 1 262.87 159.87 84.20 o -6 10 1 9.29 45.93 43.21 o -4 10 1 317.44 280.63 54.99 o -2 10 1 31.24 18.34 21.14 o 0 10 1 891.83 763.00 34.87 o 2 10 1 3.00 55.55 35.35 o 4 10 1 955.78 810.47 44.64 o 6 10 1 45.41 60.96 32.55 o 8 10 1 53.79 126.10 42.66 o 10 10 1 30.82 39.52 38.38 o 12 10 1 42.83 24.88 68.41 o -9 11 1 277.43 198.95 59.63 o -7 11 1 180.04 117.77 47.30 o -5 11 1 517.80 542.10 54.42 o -3 11 1 370.47 389.06 62.29 o -1 11 1 871.43 878.06 38.53 o 1 11 1 1049.33 1028.02 66.71 o 3 11 1 305.07 318.89 74.87 o 5 11 1 1203.21 1222.22 67.89 o 7 11 1 241.07 241.46 61.83 o 9 11 1 368.97 466.69 59.51 o -6 12 1 1110.08 1056.54 71.01 o -4 12 1 79.15 108.21 46.78 o -2 12 1 519.72 480.22 101.07 o 0 12 1 333.94 367.82 99.83 o 2 12 1 46.25 -97.64 101.71 o 4 12 1 127.26 13.50 92.72 o -20 0 2 6.25 75.27 62.42 o -18 0 2 0.56 -5.61 40.26 o -16 0 2 245.94 233.88 47.34 o -14 0 2 3787.22 3975.17 104.33 o -12 0 2 75.91 136.80 23.64 o -10 0 2 2303.35 2111.60 33.36 o -8 0 2 17750.60 18631.36 164.42 o -6 0 2 3253.87 3011.81 34.76 o -4 0 2 12916.88 12177.30 105.54 o 2 0 2 206.11 134.55 5.12 o 4 0 2 206953.73 177630.78 4263.14 o 6 0 2 415.62 354.12 13.66 o 8 0 2 55978.73 57950.62 515.09 o 10 0 2 13991.50 14028.71 164.89 o 12 0 2 17992.10 17807.82 230.10 o 14 0 2 8496.53 8676.77 148.82 o 16 0 2 5402.87 5034.62 109.49 o 18 0 2 1965.14 1842.48 104.49 o 20 0 2 291.35 147.26 85.97 o -21 1 2 111.16 143.31 62.49 o -19 1 2 173.16 168.97 43.15 o -17 1 2 5.23 33.70 28.11 o -15 1 2 191.92 193.24 21.09 o -13 1 2 181.19 177.11 13.90 o -11 1 2 686.45 628.82 14.69 o -9 1 2 3158.38 3349.37 29.30 o -7 1 2 72.34 104.69 6.44 o -5 1 2 48853.72 46503.50 434.38 o -3 1 2 4542.74 4340.45 31.38 o -1 1 2 2727.35 2617.20 26.44 o 1 1 2 36984.93 32968.95 346.07 o 3 1 2 2374.33 2188.36 18.65 o 5 1 2 2377.98 2603.08 23.04 o 7 1 2 138.79 183.94 8.63 o 9 1 2 5330.69 5315.11 47.80 o 11 1 2 346.65 267.62 16.19 o 13 1 2 12460.67 12998.82 133.57 o 15 1 2 266.45 248.91 22.75 o 17 1 2 1513.06 1330.60 53.91 o 19 1 2 504.77 455.96 50.90 o -20 2 2 1.30 38.63 40.11 o -18 2 2 33.21 24.21 32.96 o -16 2 2 6.58 -6.96 31.40 o -14 2 2 49.27 26.00 13.57 o -12 2 2 354.42 306.03 14.49 o -10 2 2 5209.00 5603.89 49.21 o -8 2 2 1967.18 2108.48 20.86 o -6 2 2 17997.71 17844.72 117.50 o -4 2 2 7977.40 7610.21 57.30 o -2 2 2 11483.21 10909.65 80.00 o 0 2 2 12624.68 11989.54 92.01 o 2 2 2 2982.69 2807.90 28.21 o 4 2 2 975.53 1049.22 12.02 o 6 2 2 505.62 394.30 8.52 o 8 2 2 1245.05 1070.16 15.86 o 10 2 2 56.88 15.12 11.00 o 12 2 2 242.67 193.93 14.32 o 14 2 2 656.68 666.84 30.25 o 16 2 2 356.42 440.67 31.83 o 18 2 2 757.77 789.31 48.93 o -19 3 2 9.63 -10.66 36.91 o -17 3 2 65.93 45.27 50.24 o -15 3 2 28.96 48.60 22.40 o -13 3 2 2883.22 2933.50 38.59 o -11 3 2 326.33 400.20 13.64 o -9 3 2 2108.80 2251.93 23.48 o -7 3 2 2202.66 2353.88 24.17 o -5 3 2 1728.01 1728.07 20.26 o -3 3 2 146.94 156.80 7.53 o -1 3 2 703.73 713.39 11.34 o 1 3 2 13916.69 13736.83 146.48 o 3 3 2 1758.80 1734.56 25.20 o 5 3 2 0.53 2.25 5.64 o 7 3 2 2064.43 2046.34 20.65 o 9 3 2 380.79 421.67 12.76 o 11 3 2 896.41 1010.49 21.78 o 13 3 2 109.35 92.58 17.09 o 15 3 2 592.52 608.50 38.12 o 17 3 2 1.92 -0.78 38.24 o 19 3 2 13.11 -44.38 54.96 o -20 4 2 274.59 105.38 61.51 o -18 4 2 113.73 58.03 34.94 o -16 4 2 1528.46 1487.36 50.83 o -14 4 2 13.06 -0.64 22.14 o -12 4 2 1840.86 1790.23 35.37 o -10 4 2 359.02 327.57 16.39 o -8 4 2 1796.39 1916.74 26.08 o -6 4 2 4700.64 4688.37 41.83 o -4 4 2 2252.05 2603.17 27.97 o -2 4 2 13567.40 14176.79 113.23 o 0 4 2 3695.56 3490.74 36.34 o 2 4 2 1255.29 1330.91 23.70 o 4 4 2 5062.47 5166.43 58.29 o 6 4 2 4039.94 3987.71 34.93 o 8 4 2 180.30 196.88 11.38 o 10 4 2 4469.76 4531.51 44.44 o 12 4 2 2041.25 2188.71 34.94 o 14 4 2 862.85 868.24 40.80 o 16 4 2 347.36 319.55 36.05 o 18 4 2 177.84 112.40 39.48 o -19 5 2 59.24 50.64 83.07 o -17 5 2 117.01 151.04 34.46 o -15 5 2 988.21 894.36 37.07 o -13 5 2 694.79 633.64 30.60 o -11 5 2 954.51 958.98 35.31 o -9 5 2 1760.02 1885.73 32.39 o -7 5 2 49.85 75.12 12.82 o -5 5 2 364.26 440.74 12.22 o -3 5 2 320.93 314.95 9.65 o -1 5 2 600.73 520.74 14.70 o 1 5 2 2534.68 2436.70 29.34 o 3 5 2 241.08 187.33 12.49 o 5 5 2 564.98 546.61 20.62 o 7 5 2 9.03 -5.87 20.21 o 9 5 2 16.04 19.86 9.72 o 11 5 2 65.91 72.29 24.22 o 13 5 2 243.26 231.65 24.83 o 15 5 2 1.11 -33.39 36.91 o 17 5 2 52.82 80.21 54.36 o -18 6 2 39.13 103.45 58.81 o -16 6 2 124.20 73.71 29.55 o -14 6 2 267.37 275.20 32.05 o -12 6 2 345.24 320.81 23.92 o -10 6 2 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