#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180844 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/75/2017578.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_2017578_Fobs loop_ _publ_author_name 'D\'iaz, Yurina' 'Quiroga, Jairo' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; (E)-N-{[6-Chloro-4-(4-chlorophenyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl]methylene}benzene-1,2-diamine: a three-dimensional framework structure built from only two hydrogen bonds ; _journal_coeditor_code SK3364 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o137 _journal_page_last o140 _journal_volume 66 _journal_year 2010 _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.0131 _cell_length_b 12.3487 _cell_length_c 17.6659 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.8394 _cod_data_source_file sk3364Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yd24 in P n a 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.55 _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+1/2' 'x+1/2, -y+1/2, z' 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 0 0 -20 4.63 -26.21 59.07 o 2 0 -20 431.18 342.64 72.95 o 1 1 -20 35.34 34.04 25.07 o 2 1 -20 82.67 -14.02 37.38 o 3 1 -20 39.22 64.06 42.45 o 0 2 -20 226.35 179.41 106.24 o 1 2 -20 24.09 20.59 27.18 o 3 2 -20 13.02 15.79 43.48 o 1 3 -20 88.29 10.12 31.64 o 2 3 -20 127.09 120.86 49.67 o 0 4 -20 404.43 242.60 81.19 o 1 4 -20 65.44 44.65 65.56 o 2 0 -19 287.08 304.57 70.28 o 0 1 -19 125.32 157.43 65.89 o 1 1 -19 50.22 15.58 27.19 o 2 1 -19 451.27 389.14 39.40 o 3 1 -19 16.08 32.89 33.88 o 4 1 -19 46.64 19.99 44.58 o 5 1 -19 122.96 74.95 62.05 o 1 2 -19 222.95 158.00 33.78 o 2 2 -19 431.59 399.59 33.96 o 3 2 -19 29.53 -34.93 34.93 o 4 2 -19 92.03 112.22 97.47 o 0 3 -19 150.32 129.44 31.28 o 1 3 -19 69.23 14.94 24.81 o 2 3 -19 31.50 9.49 32.18 o 3 3 -19 234.38 109.01 41.86 o 4 3 -19 77.68 -18.26 98.51 o 1 4 -19 87.97 61.80 59.46 o 2 4 -19 52.20 39.02 43.25 o 3 4 -19 212.07 159.10 139.51 o 0 5 -19 936.32 802.43 71.31 o 1 5 -19 27.11 14.87 40.28 o 2 5 -19 74.71 108.12 68.15 o 3 5 -19 5.19 122.33 69.93 o 0 0 -18 483.75 514.02 71.63 o 2 0 -18 219.10 234.52 74.54 o 4 0 -18 1139.48 1195.25 82.16 o 1 1 -18 34.74 86.46 32.99 o 2 1 -18 11.66 69.48 28.27 o 3 1 -18 316.06 287.50 36.34 o 4 1 -18 0.38 3.74 32.45 o 5 1 -18 45.52 116.19 40.08 o 6 1 -18 17.06 -28.63 57.11 o 0 2 -18 268.83 236.10 51.51 o 1 2 -18 167.64 158.19 43.47 o 2 2 -18 5.70 -28.71 28.71 o 3 2 -18 58.38 59.52 45.22 o 4 2 -18 29.17 63.14 52.71 o 5 2 -18 52.96 62.62 64.09 o 1 3 -18 163.87 185.69 41.16 o 2 3 -18 126.60 223.10 45.95 o 3 3 -18 38.51 -8.61 30.02 o 4 3 -18 151.40 57.75 34.82 o 5 3 -18 20.90 -17.15 62.47 o 0 4 -18 743.67 690.74 33.12 o 1 4 -18 147.10 133.23 28.35 o 2 4 -18 709.90 634.17 35.76 o 3 4 -18 54.10 -14.85 37.13 o 4 4 -18 133.87 124.22 136.79 o 5 4 -18 72.42 30.74 64.96 o 1 5 -18 143.18 133.24 28.62 o 2 5 -18 133.41 114.93 66.98 o 3 5 -18 5.86 17.99 32.09 o 4 5 -18 23.31 45.33 148.18 o 0 6 -18 440.98 465.75 45.00 o 1 6 -18 147.44 119.86 39.76 o 2 6 -18 7.74 32.63 35.03 o 1 7 -18 3.03 -22.97 88.78 o 2 7 -18 227.31 365.06 103.38 o 2 0 -17 688.88 559.71 43.35 o 4 0 -17 201.14 109.41 57.34 o 6 0 -17 193.91 118.52 63.01 o 0 1 -17 128.54 99.08 22.46 o 1 1 -17 5.02 10.48 16.83 o 2 1 -17 29.78 53.77 22.09 o 3 1 -17 13.15 -14.53 32.88 o 4 1 -17 388.27 458.84 52.52 o 5 1 -17 108.93 114.31 74.86 o 6 1 -17 21.63 71.46 55.05 o 1 2 -17 49.92 46.90 22.81 o 2 2 -17 20.48 -2.10 21.84 o 3 2 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472.37 37.65 o 2 0 -16 395.75 387.74 28.18 o 4 0 -16 1017.51 909.21 79.00 o 6 0 -16 367.73 377.63 64.29 o 1 1 -16 458.26 449.16 20.83 o 2 1 -16 292.61 258.33 18.88 o 3 1 -16 277.19 265.60 23.18 o 4 1 -16 256.22 270.32 29.56 o 5 1 -16 37.42 33.08 30.42 o 6 1 -16 118.32 154.41 37.00 o 7 1 -16 147.04 321.45 64.45 o 0 2 -16 1625.64 1631.18 49.29 o 1 2 -16 183.70 186.59 19.31 o 2 2 -16 445.33 422.18 21.64 o 3 2 -16 292.78 302.70 24.85 o 4 2 -16 76.39 76.21 25.79 o 5 2 -16 88.06 25.24 34.45 o 6 2 -16 109.69 95.81 33.99 o 7 2 -16 6.40 29.69 63.93 o 1 3 -16 645.29 606.39 26.83 o 2 3 -16 15.42 -13.53 19.33 o 3 3 -16 52.00 47.45 31.05 o 4 3 -16 6.80 -31.30 37.91 o 5 3 -16 37.63 -11.56 43.89 o 6 3 -16 36.91 37.91 82.58 o 7 3 -16 120.75 145.43 71.74 o 0 4 -16 841.04 849.68 32.51 o 1 4 -16 22.63 11.37 16.26 o 2 4 -16 25.30 17.94 25.30 o 3 4 -16 67.96 73.41 29.76 o 4 4 -16 95.68 89.32 71.25 o 5 4 -16 344.50 443.25 45.27 o 6 4 -16 129.97 36.49 71.63 o 1 5 -16 320.70 337.84 19.78 o 2 5 -16 743.62 846.34 39.46 o 3 5 -16 300.89 317.63 31.97 o 4 5 -16 121.98 172.70 43.68 o 5 5 -16 434.07 363.56 45.33 o 6 5 -16 72.89 -15.75 78.53 o 0 6 -16 1019.78 1021.10 45.52 o 1 6 -16 306.01 302.81 22.88 o 2 6 -16 81.22 63.99 24.34 o 3 6 -16 10.23 8.85 28.08 o 4 6 -16 45.51 -38.86 38.86 o 5 6 -16 22.91 128.00 74.54 o 6 6 -16 22.85 244.41 207.77 o 1 7 -16 97.66 80.08 44.79 o 2 7 -16 86.93 12.10 25.93 o 3 7 -16 7.48 -5.91 28.05 o 4 7 -16 185.76 79.28 158.95 o 5 7 -16 26.93 23.05 208.54 o 0 8 -16 72.47 76.22 35.32 o 1 8 -16 199.02 234.61 28.50 o 2 8 -16 21.22 50.56 27.03 o 3 8 -16 42.27 122.05 149.26 o 4 8 -16 123.80 375.34 164.33 o 1 9 -16 91.11 36.69 61.06 o 2 9 -16 275.93 118.39 83.61 o 2 0 -15 806.52 774.71 37.34 o 4 0 -15 112.85 145.67 28.95 o 6 0 -15 401.04 398.60 78.07 o 8 0 -15 550.83 444.11 67.38 o 0 1 -15 727.39 769.03 36.86 o 1 1 -15 19.61 8.48 18.38 o 2 1 -15 10.70 28.34 18.51 o 3 1 -15 151.08 111.95 20.82 o 4 1 -15 248.82 260.74 21.14 o 5 1 -15 237.84 255.11 29.82 o 6 1 -15 120.57 197.66 43.84 o 7 1 -15 85.14 58.58 64.47 o 1 2 -15 30.41 59.53 18.74 o 2 2 -15 47.41 21.01 19.71 o 3 2 -15 554.48 531.76 25.38 o 4 2 -15 168.71 194.83 20.67 o 5 2 -15 50.81 3.44 34.40 o 6 2 -15 164.07 227.53 69.17 o 7 2 -15 14.76 9.06 68.11 o 8 2 -15 9.14 -56.78 68.95 o 0 3 -15 622.69 593.92 35.38 o 1 3 -15 207.80 185.99 18.40 o 2 3 -15 225.65 199.88 19.34 o 3 3 -15 251.28 272.95 20.98 o 4 3 -15 240.00 245.73 28.98 o 5 3 -15 385.72 443.30 38.95 o 6 3 -15 9.96 -45.78 45.78 o 7 3 -15 74.78 98.51 75.08 o 8 3 -15 2.40 -71.43 71.43 o 1 4 -15 779.54 727.55 22.21 o 2 4 -15 778.02 783.55 28.26 o 3 4 -15 102.36 46.57 23.62 o 4 4 -15 341.96 376.06 37.12 o 5 4 -15 74.47 96.39 44.07 o 6 4 -15 15.15 -3.25 39.54 o 7 4 -15 82.76 171.28 81.44 o 0 5 -15 740.40 677.39 30.24 o 1 5 -15 33.44 5.04 17.18 o 2 5 -15 711.32 672.06 26.99 o 3 5 -15 218.88 159.22 26.44 o 4 5 -15 33.73 35.52 51.57 o 5 5 -15 185.13 124.99 35.23 o 6 5 -15 326.30 470.35 65.02 o 7 5 -15 186.92 305.74 81.83 o 1 6 -15 430.38 455.76 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26.90 o 5 1 -13 507.70 429.06 23.26 o 6 1 -13 635.49 623.85 30.51 o 7 1 -13 85.01 123.59 37.97 o 8 1 -13 76.10 -11.33 44.38 o 9 1 -13 271.61 355.01 47.63 o 1 2 -13 222.51 200.94 18.07 o 2 2 -13 644.79 715.27 26.15 o 3 2 -13 38.81 36.34 21.48 o 4 2 -13 430.00 437.25 23.66 o 5 2 -13 80.47 -8.85 37.14 o 6 2 -13 301.94 327.72 23.26 o 7 2 -13 46.56 99.78 28.76 o 8 2 -13 26.72 -42.18 42.18 o 9 2 -13 43.44 -39.22 79.59 o 0 3 -13 63.16 104.31 26.21 o 1 3 -13 135.78 177.85 28.29 o 2 3 -13 16.96 10.64 23.67 o 3 3 -13 269.92 256.94 25.27 o 4 3 -13 52.87 -8.73 19.67 o 5 3 -13 342.87 401.42 28.03 o 6 3 -13 150.04 168.35 32.29 o 7 3 -13 72.80 157.23 54.38 o 9 3 -13 0.67 15.99 87.78 o 1 4 -13 171.51 156.98 19.58 o 2 4 -13 926.73 931.95 29.24 o 3 4 -13 2.85 64.78 32.58 o 4 4 -13 67.69 42.03 28.34 o 5 4 -13 126.23 17.88 32.64 o 6 4 -13 35.04 7.42 38.28 o 7 4 -13 54.06 8.43 52.18 o 0 5 -13 881.21 778.54 33.71 o 1 5 -13 138.26 180.34 19.26 o 2 5 -13 581.47 618.29 27.95 o 3 5 -13 119.69 104.71 36.41 o 4 5 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