#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/23/2012327.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_2012327_Fobs loop_ _publ_author_name 'Low, John Nicolson' 'Cobo, Justo' 'Nogueras, Manuel' 'S\'anchez, Adolfo' 'Quiroga, Jairo' 'Mej\'ia, Diana' _publ_section_title ; 4-(4-Chlorophenyl)-3,7,7-trimethyl-1-[2-(4-nitrobenzoyl)ethyl]-4,7,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5(6H)-one--ethanol (1/1) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1356 _journal_page_last 1358 _journal_volume 57 _journal_year 2001 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 120.293 _cell_angle_gamma 90.000 _cell_length_a 23.6298 _cell_length_b 9.6215 _cell_length_c 14.2657 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.7705 _[local]_cod_data_source_file gg1082Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 01SRC364 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.81 _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' 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 10 0 -18 934.48 1139.85 134.44 o 12 0 -18 20.73 47.11 37.65 o 14 0 -18 476.82 660.18 69.80 o 16 0 -18 82.63 112.95 30.09 o 18 0 -18 648.29 731.19 80.12 o 20 0 -18 47.82 30.77 21.15 o 11 1 -18 31.09 12.24 20.05 o 13 1 -18 27.88 14.45 30.38 o 15 1 -18 321.76 382.52 57.68 o 17 1 -18 109.81 160.06 39.03 o 19 1 -18 421.35 479.32 64.13 o 12 2 -18 96.95 184.30 49.69 o 14 2 -18 490.28 539.15 82.69 o 16 2 -18 6.51 5.50 36.62 o 18 2 -18 78.47 64.47 36.79 o 5 1 -17 15.30 -5.08 36.79 o 7 1 -17 273.61 283.59 45.82 o 9 1 -17 179.42 196.51 51.58 o 11 1 -17 22.69 54.75 26.68 o 13 1 -17 390.84 488.85 59.40 o 15 1 -17 368.48 365.68 53.64 o 17 1 -17 42.92 47.23 19.71 o 19 1 -17 123.01 76.51 41.09 o 23 1 -17 260.36 346.08 55.53 o 6 2 -17 269.45 341.24 49.55 o 8 2 -17 58.20 48.91 27.79 o 10 2 -17 127.60 36.33 30.55 o 12 2 -17 74.70 65.54 17.83 o 14 2 -17 62.43 73.39 20.72 o 16 2 -17 108.08 144.24 47.45 o 18 2 -17 16.53 7.39 42.12 o 20 2 -17 201.67 337.31 55.70 o 22 2 -17 2.40 22.52 43.15 o 7 3 -17 16.06 37.95 35.63 o 9 3 -17 1101.05 1304.63 133.07 o 11 3 -17 725.31 807.10 67.22 o 13 3 -17 346.99 287.28 50.89 o 15 3 -17 83.28 36.10 48.83 o 17 3 -17 84.56 157.31 41.61 o 19 3 -17 181.54 331.30 67.39 o 21 3 -17 247.06 254.27 62.75 o 10 4 -17 227.56 272.15 65.67 o 12 4 -17 278.77 390.61 103.15 o 14 4 -17 108.24 163.33 48.48 o 16 4 -17 155.72 209.40 55.53 o 18 4 -17 182.04 313.93 73.58 o 20 4 -17 39.45 0.00 43.50 o 2 0 -16 180.46 244.82 69.63 o 4 0 -16 293.95 270.26 75.65 o 6 0 -16 37.76 83.38 37.82 o 8 0 -16 400.75 467.97 68.25 o 10 0 -16 133.86 104.01 43.50 o 12 0 -16 88.04 127.57 33.87 o 14 0 -16 97.21 89.23 33.52 o 16 0 -16 199.57 172.27 35.24 o 18 0 -16 502.57 563.73 61.72 o 20 0 -16 464.97 537.09 72.04 o 22 0 -16 1522.10 1840.61 149.06 o 24 0 -16 480.18 455.25 57.08 o 26 0 -16 675.01 666.03 75.47 o 1 1 -16 77.76 84.59 54.50 o 3 1 -16 365.54 288.22 45.95 o 5 1 -16 322.90 305.81 42.75 o 7 1 -16 702.74 729.31 64.60 o 9 1 -16 70.75 86.87 41.86 o 11 1 -16 139.12 146.67 49.43 o 13 1 -16 444.10 469.65 41.63 o 15 1 -16 839.54 1035.32 59.36 o 17 1 -16 162.88 189.36 21.85 o 19 1 -16 537.60 588.58 40.22 o 21 1 -16 20.57 62.06 35.76 o 23 1 -16 49.56 15.13 36.10 o 25 1 -16 151.57 247.74 51.40 o 2 2 -16 160.89 246.54 77.19 o 4 2 -16 495.92 566.66 96.10 o 6 2 -16 229.48 255.08 46.47 o 8 2 -16 20.91 26.12 25.14 o 10 2 -16 53.83 74.96 20.45 o 12 2 -16 59.62 69.59 19.68 o 14 2 -16 447.53 496.86 63.96 o 16 2 -16 39.07 9.11 30.95 o 18 2 -16 233.14 237.25 49.34 o 20 2 -16 71.25 64.64 44.36 o 22 2 -16 760.65 989.59 95.76 o 24 2 -16 159.04 244.13 62.41 o 26 2 -16 192.53 257.20 41.95 o 3 3 -16 199.96 159.72 58.28 o 5 3 -16 120.00 95.59 54.33 o 7 3 -16 24.75 17.10 29.68 o 9 3 -16 244.03 309.12 70.32 o 11 3 -16 397.19 450.60 35.92 o 13 3 -16 22.52 50.89 52.78 o 15 3 -16 239.82 296.05 61.38 o 17 3 -16 260.84 400.58 59.66 o 19 3 -16 161.53 201.49 43.67 o 21 3 -16 114.56 158.00 42.29 o 23 3 -16 160.31 178.97 70.83 o 25 3 -16 322.91 300.01 69.80 o 4 4 -16 95.46 88.02 56.22 o 6 4 -16 1.47 -2.26 30.07 o 8 4 -16 538.01 625.97 74.10 o 10 4 -16 137.45 165.95 34.56 o 12 4 -16 42.18 61.55 61.55 o 14 4 -16 75.01 111.23 59.31 o 16 4 -16 27.94 21.49 41.09 o 18 4 -16 1603.90 1973.85 212.15 o 20 4 -16 688.75 893.48 125.16 o 22 4 -16 318.00 381.15 84.41 o 7 5 -16 481.33 494.62 90.43 o 9 5 -16 35.33 93.18 54.84 o 11 5 -16 234.01 270.95 68.60 o 13 5 -16 1195.51 1493.32 175.53 o 15 5 -16 72.95 35.59 72.90 o 17 5 -16 290.59 271.64 76.33 o 19 5 -16 224.27 312.38 85.79 o 21 5 -16 95.78 191.35 83.04 o 12 6 -16 42.00 -15.99 46.42 o 14 6 -16 498.58 522.30 95.59 o 16 6 -16 176.64 421.55 98.86 o 1 1 -15 12.43 -30.09 39.54 o 3 1 -15 242.18 277.66 66.19 o 5 1 -15 19.38 -5.18 22.35 o 7 1 -15 521.67 474.20 40.45 o 9 1 -15 222.41 254.90 26.78 o 11 1 -15 335.18 290.58 22.46 o 13 1 -15 224.11 260.90 18.57 o 15 1 -15 52.19 25.76 14.70 o 17 1 -15 361.63 377.19 30.69 o 19 1 -15 408.85 461.66 37.59 o 21 1 -15 426.90 399.18 41.61 o 23 1 -15 98.03 83.21 39.71 o 25 1 -15 108.27 106.59 57.85 o 27 1 -15 188.76 208.37 47.45 o -2 2 -15 443.51 456.28 97.31 o 0 2 -15 40.15 1.89 45.04 o 2 2 -15 320.86 318.74 69.80 o 4 2 -15 91.26 175.53 62.24 o 6 2 -15 36.19 43.17 23.21 o 8 2 -15 47.01 26.90 19.47 o 10 2 -15 68.15 39.87 25.86 o 12 2 -15 587.24 553.57 48.62 o 14 2 -15 156.42 199.84 15.59 o 16 2 -15 512.39 547.57 63.61 o 18 2 -15 296.29 305.68 49.17 o 20 2 -15 614.96 614.62 73.75 o 22 2 -15 507.65 591.07 71.00 o 24 2 -15 357.16 461.96 73.58 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5 -14 245.73 341.95 71.69 o 21 5 -14 978.13 1167.70 138.23 o 23 5 -14 817.10 944.37 126.88 o 25 5 -14 367.01 456.63 81.84 o 2 6 -14 26.84 47.11 69.63 o 4 6 -14 192.01 226.25 65.50 o 6 6 -14 176.59 192.73 55.53 o 8 6 -14 76.23 -13.62 45.78 o 10 6 -14 59.32 42.03 75.73 o 12 6 -14 381.17 380.50 51.62 o 14 6 -14 318.33 359.03 69.03 o 16 6 -14 623.50 645.75 147.68 o 18 6 -14 1059.75 1234.23 123.10 o 20 6 -14 1216.01 1637.22 124.82 o 22 6 -14 231.84 346.25 81.66 o 5 7 -14 149.34 135.30 100.06 o 7 7 -14 171.30 210.78 69.63 o 9 7 -14 8.98 95.93 83.21 o 11 7 -14 211.32 252.21 69.80 o 13 7 -14 19.81 28.37 47.79 o 15 7 -14 277.11 314.10 63.61 o 17 7 -14 221.13 263.04 81.32 o 19 7 -14 166.94 142.18 67.57 o -3 1 -13 110.11 154.16 40.38 o -1 1 -13 44.34 41.26 31.85 o 1 1 -13 476.32 499.83 45.45 o 3 1 -13 601.48 609.10 44.29 o 5 1 -13 579.96 479.72 35.59 o 7 1 -13 980.36 862.98 38.74 o 9 1 -13 567.88 508.76 25.02 o 11 1 -13 911.25 883.09 36.11 o 13 1 -13 1400.59 1331.70 52.05 o 15 1 -13 11.40 14.14 11.04 o 17 1 -13 606.17 624.12 24.99 o 19 1 -13 1019.84 1162.98 123.18 o 21 1 -13 506.56 467.91 32.56 o 23 1 -13 458.52 484.88 42.08 o 25 1 -13 107.21 79.11 25.06 o 27 1 -13 11.70 0.30 21.40 o 29 1 -13 800.95 834.45 68.31 o -2 2 -13 62.59 124.30 54.67 o 0 2 -13 1613.05 1654.57 205.36 o 2 2 -13 289.07 272.71 28.78 o 4 2 -13 342.55 291.23 29.97 o 6 2 -13 159.77 179.68 23.94 o 8 2 -13 832.30 862.83 31.80 o 10 2 -13 1460.61 1445.90 60.96 o 12 2 -13 200.35 204.70 12.73 o 14 2 -13 733.97 797.54 30.11 o 16 2 -13 178.22 221.10 56.73 o 18 2 -13 899.84 1008.67 74.96 o 20 2 -13 578.20 595.20 68.08 o 22 2 -13 2260.05 2505.07 137.93 o 24 2 -13 832.48 900.56 61.75 o 26 2 -13 171.16 163.99 20.24 o 28 2 -13 78.63 83.21 45.39 o -1 3 -13 555.23 583.02 72.47 o 1 3 -13 65.45 65.33 30.33 o 3 3 -13 202.05 173.74 29.45 o 5 3 -13 141.22 132.11 28.55 o 7 3 -13 546.29 498.83 33.95 o 9 3 -13 1579.80 1597.99 64.79 o 11 3 -13 534.37 519.27 23.05 o 13 3 -13 413.65 386.57 38.59 o 15 3 -13 2050.13 2484.52 117.32 o 17 3 -13 698.68 724.31 77.54 o 19 3 -13 945.40 928.21 96.45 o 21 3 -13 142.06 135.82 34.90 o 23 3 -13 160.74 213.70 50.20 o 25 3 -13 132.30 170.72 52.61 o 27 3 -13 1440.99 1767.54 179.66 o -4 4 -13 56.29 84.24 65.50 o -2 4 -13 144.63 109.34 60.34 o 0 4 -13 286.97 262.69 56.32 o 2 4 -13 100.37 72.96 32.88 o 4 4 -13 176.66 228.54 35.43 o 6 4 -13 190.48 206.96 26.05 o 8 4 -13 104.52 109.07 22.01 o 10 4 -13 419.28 417.94 47.78 o 12 4 -13 604.90 653.40 60.17 o 14 4 -13 234.33 260.48 38.27 o 16 4 -13 34.04 21.49 30.43 o 18 4 -13 321.83 364.30 66.53 o 20 4 -13 731.70 906.72 100.23 o 22 4 -13 221.20 198.23 58.80 o 24 4 -13 352.78 417.94 81.84 o 26 4 -13 1771.68 1771.49 191.87 o -3 5 -13 9.71 60.34 86.65 o -1 5 -13 131.34 166.42 66.19 o 1 5 -13 6.45 -24.58 47.28 o 3 5 -13 283.32 276.18 46.67 o 5 5 -13 181.93 200.87 40.98 o 7 5 -13 112.23 98.51 59.92 o 9 5 -13 303.73 335.68 46.09 o 11 5 -13 159.40 174.78 36.11 o 13 5 -13 97.23 132.55 48.31 o 15 5 -13 916.95 982.16 73.01 o 17 5 -13 414.30 333.36 69.63 o 19 5 -13 64.89 68.25 39.54 o 21 5 -13 343.20 466.60 80.12 o 23 5 -13 119.38 169.00 68.08 o 25 5 -13 9.44 20.46 72.55 o -2 6 -13 2.28 -37.82 58.63 o 0 6 -13 309.44 295.19 85.10 o 2 6 -13 124.30 169.69 66.02 o 4 6 -13 469.65 462.82 74.96 o 6 6 -13 79.08 36.83 43.75 o 8 6 -13 6.54 13.33 6.08 o 10 6 -13 450.14 466.24 50.59 o 12 6 -13 108.44 90.70 36.05 o 14 6 -13 293.57 305.96 53.44 o 16 6 -13 97.43 49.69 60.34 o 18 6 -13 69.53 51.58 64.13 o 20 6 -13 110.31 84.41 64.64 o 22 6 -13 304.16 291.07 87.34 o 24 6 -13 12.86 53.30 53.30 o 1 7 -13 143.50 220.75 66.02 o 3 7 -13 90.46 106.94 86.31 o 5 7 -13 323.56 382.53 104.01 o 7 7 -13 609.65 592.45 95.42 o 9 7 -13 527.54 398.52 81.49 o 11 7 -13 326.97 173.64 55.53 o 13 7 -13 87.09 71.00 56.73 o 15 7 -13 121.09 201.67 75.99 o 19 7 -13 1230.95 1373.32 132.72 o 21 7 -13 57.87 25.27 59.49 o 4 8 -13 114.75 96.62 66.88 o 6 8 -13 45.81 99.20 64.30 o 8 8 -13 262.21 288.49 85.27 o 10 8 -13 500.51 473.13 69.97 o 12 8 -13 1050.68 1162.89 122.75 o 14 8 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75.33 31.84 93.27 o -15 3 17 91.99 108.28 44.00 o -13 3 17 355.94 388.83 91.12 o -11 3 17 718.02 763.52 64.52 o -9 3 17 1081.73 1312.83 108.69 o -7 3 17 18.61 17.95 48.23 o -20 4 17 36.33 -30.11 56.64 o -18 4 17 192.67 230.41 67.95 o -16 4 17 148.81 220.70 52.67 o -14 4 17 115.14 153.10 47.95 o -12 4 17 272.78 347.79 66.80 o -10 4 17 232.23 305.90 71.48 o -20 0 18 52.02 -34.73 100.40 o -18 0 18 667.95 763.68 134.79 o -16 0 18 81.30 78.40 70.66 o -14 0 18 484.52 754.91 110.03 o -12 0 18 19.01 -84.59 84.59 o -10 0 18 945.14 1226.33 158.00 o -19 1 18 425.27 396.30 70.93 o -17 1 18 109.30 58.14 56.20 o -15 1 18 318.13 257.46 61.38 o -13 1 18 24.44 -44.17 56.21 o -11 1 18 31.01 41.22 46.58 o -18 2 18 75.22 8.15 71.34 o -16 2 18 7.49 -19.59 83.12 o -14 2 18 492.90 553.56 79.08 o -12 2 18 97.49 110.45 62.84 o