#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/34/2203456.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_2203456_Fobs loop_ _publ_author_name 'Oloo, Eliud O.' 'Nienaber, Kurt' 'Quail, J. Wilson' 'Padmanilayam, Maniyan P.' 'Das, Umashankar' 'Dimmock, Jonathan R.' _publ_section_title ; cis-3-Phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o610 _journal_page_last o612 _journal_volume 60 _journal_year 2004 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.376 _cell_angle_gamma 90.000 _cell_length_a 7.9019 _cell_length_b 7.0038 _cell_length_c 13.7359 _exptl_crystal_F_000 308.00 _reflns_d_resolution_high 0.8016 _[local]_cod_data_source_file lh6179IIIsup2.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1880 in New Coords with No Abs' _shelx_refln_list_code 4 _shelx_f_calc_maximum 118.19 _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+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 1 0 0 555.72 531.95 10.40 o 2 0 0 1228.85 1204.59 14.35 o 3 0 0 5.77 4.77 0.44 o 4 0 0 187.20 189.96 3.75 o 5 0 0 7.52 6.32 0.66 o 6 0 0 103.90 97.65 2.37 o 7 0 0 16.01 17.31 1.02 o 8 0 0 99.25 95.43 2.33 o 9 0 0 42.85 42.05 1.58 o 1 1 0 3224.98 2962.87 33.78 o 2 1 0 5178.65 4804.16 132.95 o 3 1 0 1157.29 1142.23 15.24 o 4 1 0 422.99 439.96 1.43 o 5 1 0 99.13 93.76 2.33 o 6 1 0 6.40 8.99 0.76 o 7 1 0 3.98 4.22 0.97 o 8 1 0 17.13 16.20 1.17 o 9 1 0 0.85 -1.66 2.35 o 0 2 0 659.03 615.06 11.22 o 1 2 0 38.21 40.17 1.04 o 2 2 0 269.94 285.95 4.43 o 3 2 0 353.90 349.19 10.11 o 4 2 0 292.37 284.28 6.23 o 5 2 0 157.78 161.45 5.66 o 6 2 0 196.24 209.16 8.14 o 7 2 0 40.27 44.16 1.37 o 8 2 0 63.43 62.03 1.80 o 9 2 0 13.42 15.76 1.40 o 1 3 0 147.53 147.91 2.99 o 2 3 0 501.83 490.34 18.12 o 3 3 0 265.05 261.65 7.68 o 4 3 0 0.17 0.22 0.91 o 5 3 0 1.85 0.44 1.38 o 6 3 0 122.85 127.49 4.07 o 7 3 0 13.42 13.76 1.02 o 8 3 0 0.67 1.22 1.70 o 9 3 0 2.52 -1.78 3.16 o 0 4 0 379.72 382.70 8.61 o 1 4 0 404.90 409.00 8.24 o 2 4 0 48.25 53.93 1.30 o 3 4 0 90.47 90.65 2.32 o 4 4 0 5.51 4.88 0.71 o 5 4 0 50.94 52.15 3.23 o 6 4 0 50.60 56.81 1.54 o 7 4 0 4.96 3.66 1.00 o 8 4 0 54.14 58.81 1.75 o 1 5 0 98.94 89.88 3.14 o 2 5 0 79.48 76.56 3.27 o 3 5 0 48.40 47.71 2.51 o 4 5 0 13.48 13.43 1.37 o 5 5 0 133.15 129.38 5.20 o 6 5 0 38.95 37.17 1.65 o 7 5 0 28.21 30.40 1.44 o 0 6 0 39.39 37.28 1.71 o 1 6 0 77.22 76.67 4.49 o 2 6 0 286.03 281.84 6.48 o 3 6 0 106.92 110.96 10.29 o 4 6 0 9.09 6.55 0.93 o 5 6 0 20.48 18.42 1.17 o 6 6 0 25.63 24.97 1.36 o 7 6 0 36.26 38.73 2.28 o 1 7 0 75.87 74.34 2.01 o 2 7 0 32.69 33.95 1.35 o 3 7 0 36.24 36.84 1.68 o 4 7 0 48.83 49.49 2.35 o 5 7 0 32.55 35.40 1.51 o 0 8 0 35.84 41.17 2.29 o 1 8 0 3.68 2.22 2.07 o 2 8 0 0.29 -0.44 2.61 o 3 8 0 11.55 13.65 1.14 o -9 0 1 16.26 14.09 1.74 o -8 0 1 0.98 -2.22 3.54 o -7 0 1 5.94 6.99 1.19 o -6 0 1 113.64 106.30 3.67 o -5 0 1 52.09 47.49 1.65 o -4 0 1 358.04 414.44 8.83 o -3 0 1 3739.59 3468.86 56.37 o -2 0 1 13969.74 12131.56 192.86 o -1 0 1 1273.29 1201.71 19.80 o 1 0 1 1385.03 1353.39 21.94 o 2 0 1 838.66 822.22 14.30 o 3 0 1 86.05 87.44 3.02 o 4 0 1 7.63 8.43 0.79 o 5 0 1 155.52 162.89 5.23 o 6 0 1 43.87 48.49 1.82 o 7 0 1 175.89 172.43 5.65 o 8 0 1 0.13 -2.55 3.07 o 9 0 1 0.86 -1.22 3.79 o -9 1 1 24.16 31.62 2.05 o -8 1 1 60.93 57.92 2.30 o -7 1 1 10.75 10.87 1.31 o -6 1 1 69.64 71.68 2.50 o -5 1 1 950.42 909.10 17.40 o -4 1 1 1606.71 1561.00 27.06 o -3 1 1 2115.95 2034.13 34.00 o -2 1 1 1240.36 1156.66 19.78 o -1 1 1 670.12 638.47 11.20 o 0 1 1 1883.04 1812.10 29.56 o 1 1 1 3083.07 2924.04 47.05 o 2 1 1 188.38 191.30 4.47 o 3 1 1 54.71 52.04 1.80 o 4 1 1 1033.94 1035.93 18.84 o 5 1 1 17.99 21.86 1.17 o 6 1 1 180.87 188.19 6.26 o 7 1 1 61.41 57.70 2.26 o 8 1 1 94.26 92.32 3.20 o 9 1 1 1.21 1.22 3.46 o -9 2 1 24.51 23.52 1.88 o -8 2 1 28.22 26.30 1.83 o -7 2 1 79.71 75.56 2.66 o -6 2 1 1045.92 1034.93 21.12 o -5 2 1 151.29 157.12 5.15 o -4 2 1 489.47 523.62 10.90 o -3 2 1 125.91 126.72 3.92 o -2 2 1 236.82 234.90 5.50 o -1 2 1 214.85 198.40 4.78 o 0 2 1 191.01 177.20 4.25 o 1 2 1 63.38 54.59 1.96 o 2 2 1 556.20 583.10 11.05 o 3 2 1 115.90 130.05 3.94 o 4 2 1 383.24 385.37 8.85 o 5 2 1 189.03 191.52 6.45 o 6 2 1 154.26 153.24 4.98 o 7 2 1 4.72 7.21 1.27 o 8 2 1 54.05 56.04 2.46 o 9 2 1 6.55 3.55 1.62 o -9 3 1 21.47 27.07 2.04 o -8 3 1 39.21 36.62 2.16 o -7 3 1 53.40 50.04 2.03 o -6 3 1 155.71 152.24 5.24 o -5 3 1 48.63 43.16 1.69 o -4 3 1 158.73 146.47 4.94 o -3 3 1 320.01 328.22 7.78 o -2 3 1 264.03 270.30 6.42 o -1 3 1 97.46 91.21 3.09 o 0 3 1 290.23 283.84 6.37 o 1 3 1 237.57 232.02 5.73 o 2 3 1 254.62 278.40 6.67 o 3 3 1 39.77 46.94 1.64 o 4 3 1 10.78 9.76 1.02 o 5 3 1 0.33 1.11 2.50 o 6 3 1 80.09 82.89 2.99 o 7 3 1 19.54 20.86 1.64 o 8 3 1 49.66 53.37 2.42 o -8 4 1 9.80 9.76 1.64 o -7 4 1 53.06 52.82 2.22 o -6 4 1 10.18 11.65 1.36 o -5 4 1 33.01 35.40 1.68 o -4 4 1 207.42 192.07 6.15 o -3 4 1 142.25 151.91 5.04 o -2 4 1 5.82 7.32 0.81 o -1 4 1 369.92 383.04 8.74 o 0 4 1 90.67 90.10 3.19 o 1 4 1 27.15 26.96 1.15 o 2 4 1 131.51 129.71 4.31 o 3 4 1 32.10 32.07 1.43 o 4 4 1 18.98 19.20 1.29 o 5 4 1 17.82 18.09 1.50 o 6 4 1 197.68 196.84 6.79 o 7 4 1 4.79 7.10 1.34 o 8 4 1 9.39 11.98 1.67 o -7 5 1 45.99 48.05 2.38 o -6 5 1 13.99 15.31 1.53 o -5 5 1 4.32 5.33 1.21 o -4 5 1 209.76 203.39 6.59 o -3 5 1 124.89 117.29 3.94 o -2 5 1 150.91 143.92 5.11 o -1 5 1 239.84 223.70 7.12 o 0 5 1 26.17 25.41 1.30 o 1 5 1 16.31 15.42 1.18 o 2 5 1 46.26 50.15 1.77 o 3 5 1 12.65 12.32 1.27 o 4 5 1 174.12 168.11 5.96 o 5 5 1 162.24 172.32 6.35 o 6 5 1 28.52 30.18 1.90 o 7 5 1 8.48 9.54 1.68 o -7 6 1 17.88 18.64 1.87 o -6 6 1 42.02 42.94 2.36 o -5 6 1 64.34 65.58 2.53 o -4 6 1 18.31 19.64 1.53 o -3 6 1 0.38 -0.22 2.53 o -2 6 1 148.32 138.15 5.11 o -1 6 1 16.54 17.64 1.39 o 0 6 1 645.97 619.60 15.03 o 1 6 1 11.93 10.99 1.32 o 2 6 1 30.73 28.85 1.72 o 3 6 1 23.84 28.29 1.71 o 4 6 1 11.59 10.32 1.47 o 5 6 1 14.42 13.87 1.67 o 6 6 1 0.99 1.55 3.90 o -5 7 1 8.00 -4.15 4.15 o -4 7 1 62.98 65.13 2.60 o -3 7 1 12.07 10.65 1.53 o -2 7 1 22.16 25.52 1.69 o -1 7 1 244.76 242.67 8.38 o 0 7 1 10.94 9.54 1.39 o 1 7 1 23.48 20.42 1.68 o 2 7 1 47.41 48.49 2.22 o 3 7 1 9.08 10.43 1.40 o 4 7 1 5.10 6.66 1.57 o 5 7 1 7.40 10.99 1.52 o -3 8 1 37.19 34.95 2.08 o -2 8 1 4.26 5.44 1.42 o -1 8 1 10.68 10.32 1.63 o 0 8 1 3.25 3.88 1.37 o 1 8 1 18.75 22.64 1.82 o 2 8 1 1.85 2.44 1.38 o 3 8 1 24.25 21.97 1.99 o -9 0 2 12.93 9.65 1.61 o -8 0 2 85.17 84.11 2.73 o -7 0 2 15.76 17.53 1.44 o -6 0 2 19.83 18.64 1.23 o -5 0 2 438.86 412.66 9.38 o -4 0 2 340.73 349.19 7.72 o -3 0 2 594.42 578.33 11.01 o -2 0 2 93.33 86.99 2.64 o -1 0 2 26.62 29.63 1.04 o 0 0 2 5.92 8.77 0.53 o 1 0 2 16.28 12.43 0.73 o 2 0 2 390.33 374.38 7.38 o 3 0 2 5.25 5.99 0.68 o 4 0 2 94.14 94.87 3.22 o 5 0 2 98.81 102.53 3.45 o 6 0 2 252.42 246.55 8.00 o 7 0 2 13.23 14.42 1.37 o 8 0 2 39.18 39.83 1.98 o 9 0 2 37.43 38.84 2.18 o -9 1 2 13.87 14.65 1.82 o -8 1 2 4.97 5.66 1.27 o -7 1 2 412.43 401.68 12.26 o -6 1 2 184.98 184.53 5.98 o -5 1 2 354.68 340.32 8.39 o -4 1 2 268.85 283.17 6.79 o -3 1 2 399.82 422.76 8.53 o -2 1 2 344.25 315.13 6.50 o -1 1 2 1179.80 1074.43 18.27 o 0 1 2 2282.40 2193.36 35.72 o 1 1 2 2884.73 2794.88 45.12 o 2 1 2 1032.35 1012.74 17.52 o 3 1 2 126.34 129.71 3.94 o 4 1 2 28.43 28.74 1.14 o 5 1 2 88.07 92.54 3.10 o 6 1 2 277.15 285.17 8.69 o 7 1 2 22.73 23.97 1.59 o 8 1 2 0.36 -2.66 3.53 o 9 1 2 14.19 12.98 1.71 o -9 2 2 153.97 158.34 5.05 o -8 2 2 168.95 159.89 5.39 o -7 2 2 29.10 27.30 1.58 o -6 2 2 39.48 44.16 1.79 o -5 2 2 443.79 472.91 11.19 o -4 2 2 35.13 35.29 1.26 o -3 2 2 121.77 116.62 3.77 o -2 2 2 513.68 498.32 9.80 o -1 2 2 10.52 6.99 0.63 o 0 2 2 708.43 680.30 12.46 o 1 2 2 514.88 513.64 9.81 o 2 2 2 292.33 331.11 7.17 o 3 2 2 17.52 22.64 0.98 o 4 2 2 55.82 55.92 1.95 o 5 2 2 29.72 28.74 1.44 o 6 2 2 203.03 204.39 7.45 o 7 2 2 6.20 6.32 1.36 o 8 2 2 30.59 31.85 2.13 o 9 2 2 14.62 16.76 1.83 o -9 3 2 32.16 31.62 2.12 o -8 3 2 166.60 171.99 5.52 o -7 3 2 18.71 18.31 1.53 o -6 3 2 101.15 96.76 3.55 o -5 3 2 248.58 259.65 7.83 o -4 3 2 116.54 120.17 4.17 o -3 3 2 54.46 44.72 1.58 o -2 3 2 749.83 751.54 14.40 o -1 3 2 30.81 33.18 1.15 o 0 3 2 499.53 520.63 10.42 o 1 3 2 133.40 126.50 3.94 o 2 3 2 268.54 307.92 7.26 o 3 3 2 154.19 179.65 5.26 o 4 3 2 28.95 26.30 1.39 o 5 3 2 52.22 54.48 2.02 o 6 3 2 20.96 23.52 1.58 o 7 3 2 36.87 40.72 2.03 o 8 3 2 94.06 103.75 3.47 o -8 4 2 19.53 25.41 1.85 o -7 4 2 36.56 39.06 2.00 o -6 4 2 282.40 288.72 9.20 o -5 4 2 102.27 106.41 3.52 o -4 4 2 55.36 54.26 2.02 o -3 4 2 72.79 67.69 2.34 o -2 4 2 140.54 140.03 4.68 o -1 4 2 71.36 75.23 2.69 o 0 4 2 75.25 69.13 2.43 o 1 4 2 102.77 120.50 3.97 o 2 4 2 180.31 187.97 5.74 o 3 4 2 79.49 83.00 2.74 o 4 4 2 233.72 240.67 7.86 o 5 4 2 26.34 29.07 1.64 o 6 4 2 111.79 120.61 4.55 o 7 4 2 24.01 23.86 1.91 o 8 4 2 33.39 35.29 2.20 o -8 5 2 13.67 16.76 1.85 o -7 5 2 0.75 -0.55 3.67 o -6 5 2 80.12 76.12 2.99 o -5 5 2 75.71 71.90 2.83 o -4 5 2 52.80 49.49 1.96 o -3 5 2 118.40 115.95 4.03 o -2 5 2 136.00 120.50 4.42 o -1 5 2 32.24 33.40 1.42 o 0 5 2 32.71 30.63 1.40 o 1 5 2 154.22 156.23 5.15 o 2 5 2 95.67 95.98 3.52 o 3 5 2 244.97 258.54 8.41 o 4 5 2 191.49 191.63 6.56 o 5 5 2 32.54 35.95 1.85 o 6 5 2 15.64 13.76 1.65 o 7 5 2 98.96 105.30 3.63 o -7 6 2 36.22 42.83 2.37 o -6 6 2 5.93 5.77 1.49 o -5 6 2 14.91 11.54 1.53 o -4 6 2 52.22 53.93 2.24 o -3 6 2 15.82 13.65 1.34 o -2 6 2 124.61 110.18 3.91 o -1 6 2 16.93 15.31 1.43 o 0 6 2 67.99 66.35 2.57 o 1 6 2 190.82 190.96 6.72 o 2 6 2 21.48 19.75 1.51 o 3 6 2 69.69 74.79 2.56 o 4 6 2 0.37 1.55 1.28 o 5 6 2 55.43 59.92 2.50 o 6 6 2 23.76 27.74 1.98 o -5 7 2 27.20 25.96 1.92 o -4 7 2 130.41 129.94 4.28 o -3 7 2 37.85 40.28 2.10 o -2 7 2 64.47 61.36 2.49 o -1 7 2 80.90 79.00 2.93 o 0 7 2 90.73 88.21 3.16 o 1 7 2 65.23 61.14 2.40 o 2 7 2 2.40 4.33 1.30 o 3 7 2 8.76 10.32 1.57 o 4 7 2 11.17 10.43 1.67 o 5 7 2 3.24 4.77 1.53 o -3 8 2 3.28 -3.55 3.91 o -2 8 2 8.56 -0.33 4.25 o -1 8 2 17.19 19.09 1.83 o 0 8 2 2.74 -3.00 3.91 o 1 8 2 11.06 8.88 1.73 o 2 8 2 1.86 3.11 1.39 o 3 8 2 7.66 10.32 1.74 o -9 0 3 0.04 -0.55 3.16 o -8 0 3 19.77 21.64 1.64 o -7 0 3 1.34 1.00 1.12 o -6 0 3 33.07 31.40 1.37 o -5 0 3 6.58 7.43 0.85 o -4 0 3 94.30 109.63 3.78 o -3 0 3 23.70 23.08 0.88 o -2 0 3 132.56 120.28 3.35 o -1 0 3 111.07 97.31 2.80 o 0 0 3 1475.71 1376.02 23.02 o 1 0 3 714.62 785.71 13.73 o 2 0 3 19.13 16.09 0.81 o 3 0 3 29.98 30.18 1.15 o 4 0 3 57.07 61.03 2.14 o 5 0 3 190.37 190.74 6.47 o 6 0 3 232.77 236.57 7.76 o 7 0 3 16.63 16.42 1.60 o 8 0 3 34.95 36.40 2.10 o 9 0 3 0.80 -1.33 4.18 o -9 1 3 49.46 46.38 2.30 o -8 1 3 96.71 87.99 3.15 o -7 1 3 16.83 18.75 1.42 o -6 1 3 2.70 3.99 0.99 o -5 1 3 86.80 86.66 2.78 o -4 1 3 254.43 248.11 6.28 o -3 1 3 120.36 112.29 3.50 o -2 1 3 67.84 65.36 2.25 o -1 1 3 784.52 700.83 12.50 o 0 1 3 564.40 555.91 10.24 o 1 1 3 931.68 962.70 16.62 o 2 1 3 70.00 73.90 2.61 o 3 1 3 45.01 45.16 1.58 o 4 1 3 109.14 108.96 3.99 o 5 1 3 21.47 21.19 1.32 o 6 1 3 97.45 94.09 3.24 o 7 1 3 175.24 170.66 5.72 o 8 1 3 11.22 10.21 1.63 o 9 1 3 16.00 14.54 1.89 o -9 2 3 62.46 69.24 2.73 o -8 2 3 15.33 15.09 1.60 o -7 2 3 188.59 191.19 6.45 o -6 2 3 60.89 56.15 2.16 o -5 2 3 93.24 88.55 3.44 o -4 2 3 302.90 303.48 7.37 o -3 2 3 208.78 197.18 5.26 o -2 2 3 180.24 172.54 4.55 o -1 2 3 612.42 611.17 11.56 o 0 2 3 663.52 662.44 2.19 o 1 2 3 38.84 41.83 1.58 o 2 2 3 243.85 254.88 6.09 o 3 2 3 588.77 648.45 12.86 o 4 2 3 308.62 326.11 8.12 o 5 2 3 30.04 29.85 1.52 o 6 2 3 50.88 50.27 2.05 o 7 2 3 112.62 113.07 3.87 o 8 2 3 45.82 43.72 2.41 o -9 3 3 13.52 13.20 1.71 o -8 3 3 59.52 55.26 2.55 o -7 3 3 45.35 41.61 2.06 o -6 3 3 274.01 254.54 8.54 o -5 3 3 520.82 486.23 11.92 o -4 3 3 3.46 3.88 0.88 o -3 3 3 5.42 5.10 0.75 o -2 3 3 405.56 422.43 9.18 o -1 3 3 355.78 356.74 7.91 o 0 3 3 562.11 608.51 11.92 o 1 3 3 162.21 195.73 5.25 o 2 3 3 458.16 476.24 10.15 o 3 3 3 244.17 251.77 6.79 o 4 3 3 11.28 10.43 1.14 o 5 3 3 17.77 20.75 1.48 o 6 3 3 49.86 51.26 2.20 o 7 3 3 59.70 62.58 2.48 o 8 3 3 2.90 -3.54 3.54 o -8 4 3 20.34 20.53 1.85 o -7 4 3 49.13 49.82 2.17 o -6 4 3 98.01 98.64 3.33 o -5 4 3 109.08 105.08 3.65 o -4 4 3 58.15 63.25 2.30 o -3 4 3 23.81 22.86 1.21 o -2 4 3 18.30 16.64 1.03 o -1 4 3 216.66 255.65 6.77 o 0 4 3 413.93 430.53 9.70 o 1 4 3 109.52 115.51 4.03 o 2 4 3 257.29 276.96 7.29 o 3 4 3 6.37 6.55 1.06 o 4 4 3 31.55 39.72 1.76 o 5 4 3 141.61 136.15 4.84 o 6 4 3 71.15 69.02 2.72 o 7 4 3 53.85 56.92 2.64 o 8 4 3 13.29 16.42 1.83 o -8 5 3 0.08 0.55 1.49 o -7 5 3 27.23 23.08 1.98 o -6 5 3 14.58 15.65 1.54 o -5 5 3 74.90 69.91 2.48 o -4 5 3 75.13 64.47 2.35 o -3 5 3 65.24 66.13 2.52 o -2 5 3 12.04 11.10 1.10 o -1 5 3 80.44 82.44 2.93 o 0 5 3 9.19 10.10 1.13 o 1 5 3 259.23 269.97 8.19 o 2 5 3 298.34 290.38 8.63 o 3 5 3 15.38 13.09 1.36 o 4 5 3 34.33 35.62 1.83 o 5 5 3 216.53 218.70 7.38 o 6 5 3 37.68 36.51 2.16 o 7 5 3 9.03 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