#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:02:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180948 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/28/2202867.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_2202867_Fobs loop_ _publ_author_name 'Low, John Nicolson' 'Quiroga, Jairo' 'Portilla, Jaime' 'Cobo, Justo' _publ_section_title ; 1-(p-Chlorophenyl)-3,4-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1657 _journal_page_last o1658 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.203 _cell_angle_gamma 90.000 _cell_length_a 10.2097 _cell_length_b 7.5773 _cell_length_c 20.6921 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7682 _cod_data_source_file om6177Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 292 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.66 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 2 0 0 567.12 518.81 11.25 o 3 0 0 2423.58 2193.64 38.30 o 4 0 0 1902.75 1867.67 40.99 o 5 0 0 519.97 432.00 12.39 o 6 0 0 134.14 156.93 11.31 o 7 0 0 403.33 407.11 18.45 o 8 0 0 775.20 716.76 26.89 o 9 0 0 1090.30 1165.03 40.32 o 10 0 0 125.02 142.42 21.60 o 11 0 0 184.06 188.48 36.65 o 12 0 0 0.02 24.28 35.53 o 1 1 0 149.82 167.52 27.92 o 2 1 0 875.41 789.64 13.07 o 3 1 0 173.75 162.85 8.74 o 4 1 0 86.94 111.96 8.74 o 5 1 0 370.13 379.79 9.38 o 6 1 0 113.94 103.21 7.66 o 7 1 0 448.69 455.09 14.30 o 8 1 0 296.43 274.23 11.30 o 9 1 0 0.49 5.01 8.54 o 10 1 0 188.08 169.02 15.09 o 11 1 0 0.01 -6.95 20.38 o 12 1 0 17.00 40.74 23.75 o 1 2 0 33364.71 30562.72 327.15 o 2 2 0 5421.24 5047.60 75.24 o 3 2 0 368.25 376.80 9.21 o 4 2 0 44.67 39.54 10.45 o 5 2 0 272.77 296.46 10.18 o 6 2 0 27.80 19.38 8.75 o 7 2 0 337.76 299.24 12.14 o 8 2 0 34.00 30.12 8.27 o 9 2 0 163.97 169.13 13.47 o 10 2 0 100.09 81.16 12.14 o 11 2 0 20.99 11.12 26.62 o 12 2 0 0.02 -9.31 26.65 o 1 3 0 1212.85 1143.63 15.46 o 2 3 0 534.08 499.20 8.64 o 3 3 0 81.69 69.16 9.24 o 4 3 0 3.92 -3.08 9.23 o 5 3 0 98.97 91.17 8.75 o 6 3 0 2147.96 2270.33 38.39 o 7 3 0 70.15 69.93 9.34 o 8 3 0 162.68 171.96 9.94 o 9 3 0 12.42 24.24 10.85 o 10 3 0 272.61 263.36 19.71 o 11 3 0 142.88 175.08 26.65 o 0 4 0 1619.67 1538.45 47.85 o 1 4 0 97.51 114.65 9.76 o 2 4 0 7523.99 7736.59 286.65 o 3 4 0 545.18 569.40 12.39 o 4 4 0 0.24 6.16 9.24 o 5 4 0 310.63 311.26 10.86 o 6 4 0 393.10 398.01 15.40 o 7 4 0 230.16 242.72 15.37 o 8 4 0 31.51 46.17 14.11 o 9 4 0 160.63 147.44 15.32 o 10 4 0 0.53 6.34 18.67 o 11 4 0 538.93 605.61 55.44 o 1 5 0 0.07 11.09 12.34 o 2 5 0 28.98 36.84 11.25 o 3 5 0 302.43 283.33 11.07 o 4 5 0 7.71 2.74 8.75 o 5 5 0 558.39 613.41 19.98 o 6 5 0 180.85 169.41 9.80 o 7 5 0 0.72 11.39 13.87 o 8 5 0 20.94 25.35 13.03 o 9 5 0 19.50 -16.41 16.41 o 10 5 0 135.25 150.42 32.51 o 0 6 0 366.78 338.02 31.98 o 1 6 0 211.07 188.86 13.06 o 2 6 0 133.97 121.80 14.80 o 3 6 0 1112.22 1218.12 25.11 o 4 6 0 1133.37 1208.82 27.96 o 5 6 0 651.82 772.22 25.51 o 6 6 0 7.85 -7.72 13.55 o 7 6 0 2.88 10.64 13.05 o 8 6 0 9.86 -3.96 18.47 o 9 6 0 12.55 33.66 36.15 o 1 7 0 547.16 506.37 22.61 o 2 7 0 43.58 50.14 12.05 o 3 7 0 46.73 64.70 17.55 o 4 7 0 341.92 365.19 13.83 o 5 7 0 23.13 15.38 10.14 o 6 7 0 58.53 39.07 11.77 o 7 7 0 8.52 47.02 21.82 o 8 7 0 48.91 17.51 33.72 o 0 8 0 1.26 -20.76 22.61 o 1 8 0 0.22 3.98 17.10 o 2 8 0 85.66 59.92 19.57 o 3 8 0 8.71 0.00 17.36 o 4 8 0 18.69 55.30 31.93 o 5 8 0 176.73 137.21 54.78 o 6 8 0 3.35 27.65 55.04 o 7 8 0 27.86 27.39 27.39 o 1 9 0 13.70 -33.35 46.20 o 2 9 0 33.00 55.04 55.04 o 3 9 0 132.41 164.06 81.90 o -12 1 1 313.59 298.83 31.36 o -11 1 1 1.28 -12.07 12.07 o -10 1 1 317.76 331.64 18.12 o -9 1 1 159.92 159.97 10.67 o -8 1 1 1125.01 1201.71 24.08 o -7 1 1 513.30 496.68 13.84 o -6 1 1 1129.58 1179.31 18.96 o -5 1 1 433.03 426.52 8.74 o -4 1 1 12.18 0.00 19.55 o -3 1 1 286.25 269.31 7.66 o -2 1 1 4116.62 3655.60 44.25 o -1 1 1 1081.32 972.58 14.30 o 1 1 1 828.56 695.45 9.65 o 2 1 1 2155.15 1947.07 26.92 o 3 1 1 2218.82 2059.54 29.01 o 4 1 1 0.50 9.19 15.91 o 5 1 1 1521.59 1549.21 26.11 o 6 1 1 673.75 627.28 18.48 o 7 1 1 3.16 0.00 8.75 o 8 1 1 658.46 681.23 18.24 o 9 1 1 11.33 -6.58 8.86 o 10 1 1 209.72 169.64 15.35 o 11 1 1 7.38 22.13 15.99 o 12 1 1 79.68 73.28 28.52 o -12 2 1 16.49 50.60 23.79 o -11 2 1 11.57 27.79 16.42 o -10 2 1 96.33 83.22 14.30 o -9 2 1 202.26 227.34 12.11 o -8 2 1 138.67 141.20 9.66 o -7 2 1 2687.44 2879.58 46.55 o -6 2 1 683.52 655.60 13.08 o -5 2 1 677.51 739.26 13.07 o -4 2 1 349.32 320.14 8.74 o -3 2 1 298.97 296.53 9.22 o -2 2 1 165.14 161.47 9.20 o -1 2 1 29953.92 26748.68 278.79 o 0 2 1 5149.84 4193.85 219.27 o 1 2 1 14130.56 13040.66 151.67 o 2 2 1 2290.30 2134.55 31.89 o 3 2 1 110.72 95.94 9.80 o 4 2 1 722.48 742.66 18.46 o 5 2 1 3.25 4.63 11.34 o 6 2 1 329.86 318.64 12.67 o 7 2 1 112.94 103.79 8.25 o 8 2 1 0.20 -0.01 9.37 o 9 2 1 84.27 89.90 11.12 o 10 2 1 388.05 423.01 22.24 o 11 2 1 478.14 542.88 38.46 o 12 2 1 37.26 55.57 55.57 o -12 3 1 1.32 44.52 37.03 o -11 3 1 123.30 187.38 27.95 o -10 3 1 0.16 -12.32 16.73 o -9 3 1 5.08 4.64 13.08 o -8 3 1 441.59 454.71 13.66 o -7 3 1 1.00 2.75 8.77 o -6 3 1 648.89 630.40 17.52 o -5 3 1 2.69 6.15 9.22 o -4 3 1 307.80 325.83 10.70 o -3 3 1 2059.65 2155.22 33.69 o -2 3 1 40.27 60.85 12.39 o -1 3 1 797.64 800.71 16.91 o 0 3 1 3.72 0.00 15.97 o 1 3 1 766.83 764.96 12.69 o 2 3 1 374.29 348.42 9.19 o 3 3 1 34.08 23.07 11.32 o 4 3 1 119.56 139.57 9.24 o 5 3 1 1.86 13.84 9.81 o 6 3 1 178.51 182.12 13.31 o 7 3 1 1.90 0.05 8.97 o 8 3 1 44.47 37.45 9.26 o 9 3 1 4.38 0.01 11.15 o 10 3 1 41.75 58.52 16.71 o 11 3 1 0.12 12.91 26.67 o -11 4 1 146.35 137.15 25.14 o -10 4 1 16.17 21.70 18.04 o -9 4 1 20.44 30.55 13.87 o -8 4 1 145.93 149.48 13.88 o -7 4 1 170.47 173.05 11.28 o -6 4 1 960.61 1014.32 23.75 o -5 4 1 1.83 3.07 9.21 o -4 4 1 211.04 207.79 9.49 o -3 4 1 594.61 654.36 17.51 o -2 4 1 7196.30 7449.98 82.66 o -1 4 1 519.42 600.59 17.48 o 0 4 1 66.51 71.06 10.44 o 1 4 1 338.43 318.29 9.18 o 2 4 1 460.84 494.79 12.94 o 3 4 1 697.84 679.70 18.83 o 4 4 1 94.65 101.48 8.75 o 5 4 1 18.35 8.32 8.77 o 6 4 1 110.01 105.29 9.95 o 7 4 1 60.82 50.27 10.47 o 8 4 1 127.50 102.97 14.88 o 9 4 1 168.00 179.47 15.36 o 10 4 1 207.24 227.80 34.21 o 11 4 1 19.13 -16.10 33.82 o -10 5 1 469.38 520.98 36.81 o -9 5 1 14.51 11.89 20.98 o -8 5 1 511.69 500.63 27.00 o -7 5 1 341.99 352.46 15.99 o -6 5 1 565.29 591.34 17.60 o -5 5 1 1804.56 1922.14 40.77 o -4 5 1 652.57 682.58 18.00 o -3 5 1 0.96 4.59 11.25 o -2 5 1 437.21 464.99 13.82 o -1 5 1 706.89 674.13 22.56 o 0 5 1 36.66 46.01 11.27 o 1 5 1 373.26 350.08 14.04 o 2 5 1 47.41 45.94 11.25 o 3 5 1 780.74 811.66 17.21 o 4 5 1 73.60 75.36 9.22 o 5 5 1 15.89 21.84 9.35 o 6 5 1 32.17 41.61 9.80 o 7 5 1 153.24 150.28 12.15 o 8 5 1 195.95 208.79 15.15 o 9 5 1 0.10 5.51 19.15 o 10 5 1 129.95 108.75 30.42 o -10 6 1 13.79 -27.92 55.84 o -9 6 1 110.85 83.04 24.76 o -8 6 1 84.74 69.07 19.55 o -7 6 1 8.70 -0.04 10.66 o -6 6 1 0.69 9.22 9.82 o -5 6 1 906.10 1001.18 27.06 o -4 6 1 253.39 252.38 11.09 o -3 6 1 370.93 408.50 15.84 o -2 6 1 97.22 97.86 12.07 o -1 6 1 61.73 62.62 11.40 o 0 6 1 23.71 32.18 11.31 o 1 6 1 141.33 155.67 13.03 o 2 6 1 99.32 95.98 10.42 o 3 6 1 300.81 316.79 17.69 o 4 6 1 521.01 544.05 18.52 o 5 6 1 174.26 167.28 9.76 o 6 6 1 0.00 3.68 10.24 o 7 6 1 61.06 55.36 14.53 o 8 6 1 69.55 49.88 20.69 o 9 6 1 150.32 175.23 34.66 o -8 7 1 64.19 55.37 22.60 o -7 7 1 26.97 11.03 17.09 o -6 7 1 18.49 2.30 11.77 o -5 7 1 45.69 66.02 11.85 o -4 7 1 218.60 220.75 18.44 o -3 7 1 102.04 88.14 15.94 o -2 7 1 182.95 164.85 16.01 o -1 7 1 11.76 0.05 12.11 o 0 7 1 11.32 12.30 14.31 o 1 7 1 97.47 76.28 14.81 o 2 7 1 30.32 12.28 14.27 o 3 7 1 38.07 36.83 13.39 o 4 7 1 125.88 123.24 15.25 o 5 7 1 16.15 17.27 10.09 o 6 7 1 2.07 -9.16 13.39 o 7 7 1 43.57 21.74 21.80 o 8 7 1 9.52 -18.44 60.84 o -7 8 1 4.46 36.75 27.52 o -6 8 1 4.72 -9.17 17.35 o -5 8 1 48.09 109.82 82.16 o -4 8 1 893.75 958.49 88.77 o -3 8 1 68.91 31.49 16.58 o -2 8 1 350.14 354.01 26.27 o -1 8 1 0.11 -11.92 16.76 o 0 8 1 11.92 13.84 15.98 o 1 8 1 0.99 0.02 19.59 o 2 8 1 1.39 -27.69 27.72 o 3 8 1 2.23 -18.43 31.93 o 4 8 1 220.34 193.22 31.93 o 6 8 1 10.84 41.35 27.52 o 7 8 1 80.58 27.39 27.39 o -5 9 1 19.06 54.78 109.29 o -4 9 1 66.91 109.29 54.51 o -3 9 1 143.50 164.33 54.78 o -2 9 1 4.32 88.57 46.00 o -1 9 1 0.04 -17.10 56.57 o 0 9 1 114.17 96.49 23.01 o 1 9 1 165.13 225.58 47.78 o 2 9 1 0.00 -27.39 54.78 o 3 9 1 26.02 0.00 54.51 o -12 0 2 55.74 37.05 32.09 o -11 0 2 386.12 295.07 46.18 o -10 0 2 0.40 0.00 14.51 o -9 0 2 21.17 12.59 12.53 o -8 0 2 145.73 142.28 12.33 o -7 0 2 23.08 32.30 11.27 o -6 0 2 5291.28 5544.46 92.57 o -5 0 2 2490.61 2579.00 44.07 o -4 0 2 1143.73 1059.84 21.70 o -3 0 2 668.09 599.97 10.83 o 1 0 2 9079.67 8004.69 139.43 o 2 0 2 1208.64 1073.76 27.95 o 3 0 2 28.50 41.75 19.74 o 4 0 2 6557.29 6652.22 114.22 o 5 0 2 2306.16 2486.64 53.69 o 6 0 2 555.50 561.11 24.76 o 7 0 2 774.79 734.78 24.78 o 8 0 2 2051.30 2165.83 58.69 o 9 0 2 318.59 277.51 23.70 o 10 0 2 100.53 97.26 24.73 o 11 0 2 320.38 251.59 46.85 o 12 0 2 257.35 250.34 51.96 o -12 1 2 158.42 160.81 26.68 o -11 1 2 1.45 9.21 12.39 o -10 1 2 40.83 35.15 11.55 o -9 1 2 89.45 82.62 9.65 o -8 1 2 40.65 51.86 8.15 o -7 1 2 1596.22 1569.05 26.37 o -6 1 2 976.85 964.35 16.05 o -5 1 2 316.82 396.95 8.58 o -4 1 2 1054.01 1064.38 15.33 o -3 1 2 997.94 864.31 13.81 o -2 1 2 3190.21 2828.57 31.96 o -1 1 2 1423.24 1293.58 16.71 o 0 1 2 1418.47 1226.69 24.17 o 1 1 2 243.10 204.24 9.73 o 2 1 2 1235.93 1130.56 18.08 o 3 1 2 1348.10 1266.60 18.61 o 4 1 2 1572.67 1556.36 24.80 o 5 1 2 590.67 603.20 17.54 o 6 1 2 109.57 114.84 8.74 o 7 1 2 630.47 620.14 18.03 o 8 1 2 723.34 813.60 22.40 o 9 1 2 0.84 -9.23 10.10 o 10 1 2 85.64 71.45 13.83 o 11 1 2 9.87 -15.09 15.09 o 12 1 2 25.78 55.31 55.31 o -12 2 2 12.32 36.95 34.19 o -11 2 2 25.37 36.94 15.36 o -10 2 2 105.65 89.05 16.48 o -9 2 2 24.21 18.97 9.37 o -8 2 2 4.79 -2.77 9.00 o -7 2 2 553.52 593.31 14.30 o -6 2 2 17.06 15.36 9.22 o -5 2 2 691.53 762.83 13.04 o -4 2 2 1118.81 1074.32 17.10 o -3 2 2 254.13 246.74 8.74 o -2 2 2 425.64 421.49 8.35 o -1 2 2 3624.29 3497.59 46.02 o 0 2 2 3331.01 2961.38 91.41 o 1 2 2 1250.18 1172.18 17.12 o 2 2 2 504.68 531.91 9.79 o 3 2 2 164.61 182.43 9.24 o 4 2 2 716.66 790.87 17.56 o 5 2 2 251.59 257.37 10.68 o 6 2 2 106.41 95.83 8.35 o 7 2 2 342.93 344.62 15.33 o 8 2 2 133.86 112.99 9.64 o 9 2 2 440.15 452.57 19.87 o 10 2 2 363.23 350.47 27.58 o 11 2 2 59.44 64.10 25.07 o -12 3 2 114.46 55.60 32.68 o -11 3 2 76.02 100.66 25.14 o -10 3 2 108.56 104.83 16.73 o -9 3 2 416.65 452.42 21.22 o -8 3 2 110.59 110.30 9.79 o -7 3 2 170.94 160.17 10.47 o -6 3 2 133.23 148.26 10.57 o -5 3 2 1436.64 1473.19 26.66 o -4 3 2 386.70 393.69 9.91 o -3 3 2 105.24 125.93 8.74 o -2 3 2 2104.30 2105.71 32.88 o -1 3 2 971.56 932.01 18.42 o 0 3 2 81.52 74.00 12.32 o 1 3 2 3175.94 2976.14 40.07 o 2 3 2 112.31 96.54 12.27 o 3 3 2 1344.37 1346.91 24.53 o 4 3 2 1307.01 1240.24 25.28 o 5 3 2 170.82 174.18 9.25 o 6 3 2 2531.52 2689.59 49.76 o 7 3 2 0.44 -9.65 9.65 o 8 3 2 132.10 136.62 10.47 o 9 3 2 311.44 273.39 14.82 o 10 3 2 419.50 414.28 27.97 o 11 3 2 32.60 39.77 25.08 o -11 4 2 0.21 4.64 19.59 o -10 4 2 0.23 -4.84 17.27 o -9 4 2 26.27 31.22 17.53 o -8 4 2 397.76 405.91 20.24 o -7 4 2 26.62 27.76 8.75 o -6 4 2 153.87 160.12 9.36 o -5 4 2 158.54 161.94 8.97 o -4 4 2 915.00 969.18 19.15 o -3 4 2 4732.97 4895.63 70.09 o -2 4 2 809.03 987.77 16.02 o -1 4 2 0.28 5.53 12.37 o 0 4 2 189.56 163.39 11.29 o 1 4 2 1.46 9.16 15.86 o 2 4 2 2.08 0.00 13.76 o 3 4 2 1279.76 1313.31 23.94 o 4 4 2 291.35 304.90 12.38 o 5 4 2 696.06 755.36 19.77 o 6 4 2 1361.31 1431.82 36.12 o 7 4 2 11.15 30.99 9.96 o 8 4 2 1.24 -6.39 11.10 o 9 4 2 113.48 132.58 19.09 o 10 4 2 44.20 44.68 20.45 o 11 4 2 47.26 83.49 55.57 o -11 5 2 77.38 13.76 39.11 o -10 5 2 0.19 -5.58 24.83 o -9 5 2 2.19 -0.03 15.40 o -8 5 2 0.20 -0.01 13.46 o -7 5 2 13.28 -1.63 9.94 o -6 5 2 8.15 9.20 9.46 o -5 5 2 1.01 6.13 9.19 o -4 5 2 1.88 13.81 9.76 o -3 5 2 231.48 244.94 9.09 o -2 5 2 62.48 85.31 10.45 o -1 5 2 420.04 419.28 15.91 o 0 5 2 9.00 9.19 11.25 o 1 5 2 9.80 19.74 10.42 o 2 5 2 4.25 5.51 12.32 o 3 5 2 39.36 43.53 9.08 o 4 5 2 35.82 27.68 8.35 o 5 5 2 35.80 29.41 10.10 o 6 5 2 53.04 62.48 12.41 o 7 5 2 21.16 9.24 15.40 o 8 5 2 25.85 3.48 17.52 o 9 5 2 71.29 79.15 22.81 o 10 5 2 43.19 -5.59 32.53 o -9 6 2 189.49 188.88 24.76 o -8 6 2 9.20 44.20 24.03 o -7 6 2 49.15 55.78 10.82 o -6 6 2 3.54 8.12 9.61 o -5 6 2 38.00 17.79 10.86 o -4 6 2 199.65 174.22 11.54 o -3 6 2 700.56 698.41 17.75 o -2 6 2 1272.66 1413.04 39.71 o -1 6 2 69.63 58.05 12.72 o 0 6 2 414.13 370.15 22.56 o 1 6 2 0.78 -4.56 11.27 o 2 6 2 156.66 148.06 11.04 o 3 6 2 64.35 45.86 10.61 o 4 6 2 266.02 304.79 13.03 o 5 6 2 121.52 95.17 9.93 o 6 6 2 3.34 -1.97 10.85 o 7 6 2 252.43 258.84 18.47 o 8 6 2 7.88 -4.92 21.71 o 9 6 2 404.25 565.80 74.45 o -8 7 2 1.45 17.53 61.17 o -7 7 2 36.05 23.63 22.39 o -6 7 2 136.58 121.20 14.39 o -5 7 2 434.22 420.48 24.48 o -4 7 2 133.50 131.83 12.37 o -3 7 2 13.46 21.45 14.20 o -2 7 2 93.54 67.53 14.29 o -1 7 2 27.84 55.37 13.05 o 0 7 2 14.73 -0.01 14.27 o 1 7 2 183.87 187.75 18.69 o 2 7 2 208.63 207.43 17.40 o 3 7 2 448.76 451.32 18.13 o 4 7 2 296.06 263.27 19.45 o 5 7 2 4.08 27.65 10.45 o 6 7 2 146.34 131.52 19.58 o 7 7 2 21.33 11.83 21.80 o 8 7 2 149.13 211.83 46.02 o -7 8 2 3.95 0.00 24.52 o -6 8 2 32.11 32.25 17.84 o -5 8 2 417.97 448.32 97.85 o -4 8 2 66.64 36.75 31.83 o -3 8 2 0.43 -9.21 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