#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:27:06 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181238 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/16/2231643.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_2231643_Fobs loop_ _publ_author_name 'Asiri, Abdullah M.' 'Khan, Salman A.' 'Tahir, M. Nawaz' _publ_section_title ; 2-[(2-Chlorobenzylidene)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile ; _journal_coeditor_code NK2106 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2355 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.975 _cell_angle_beta 80.806 _cell_angle_gamma 73.003 _cell_length_a 8.3383 _cell_length_b 8.6885 _cell_length_c 10.5746 _exptl_crystal_F_000 312.00 _reflns_d_resolution_high 0.8331 _cod_data_source_file nk2106Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NAS15_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 74.76 _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' 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 1367.28 1374.54 25.55 o 3 0 0 1.16 0.52 0.18 o 4 0 0 688.42 700.37 12.15 o 5 0 0 505.84 505.96 16.53 o 6 0 0 0.48 0.60 0.11 o 7 0 0 125.07 124.39 1.50 o 8 0 0 33.09 34.97 0.83 o 9 0 0 3.18 1.14 0.62 o -9 1 0 14.40 13.37 1.29 o -8 1 0 24.40 25.86 0.77 o -7 1 0 0.33 0.32 0.25 o -6 1 0 20.48 20.54 0.50 o -5 1 0 61.54 66.42 0.98 o -4 1 0 635.87 651.10 6.42 o -3 1 0 133.61 150.90 1.42 o -2 1 0 918.73 866.81 7.39 o -1 1 0 347.72 334.88 5.61 o 1 1 0 11.10 7.00 0.27 o 2 1 0 3620.05 3475.85 42.66 o 3 1 0 106.63 103.15 1.44 o 4 1 0 8.80 10.85 0.49 o 5 1 0 61.43 55.80 1.79 o 6 1 0 0.34 0.09 0.31 o 7 1 0 0.16 -0.15 0.37 o 8 1 0 10.80 13.78 0.85 o 9 1 0 9.77 10.19 0.80 o -8 2 0 68.38 69.62 1.46 o -7 2 0 10.16 8.24 0.48 o -6 2 0 10.08 11.31 0.40 o -5 2 0 0.64 0.78 0.17 o -4 2 0 10.31 8.61 0.27 o -3 2 0 196.42 178.00 1.69 o -2 2 0 924.77 969.14 7.70 o -1 2 0 1793.88 1714.21 14.56 o 0 2 0 12.20 16.97 0.28 o 1 2 0 280.99 304.62 2.81 o 2 2 0 1169.16 1178.91 9.01 o 3 2 0 188.27 195.09 1.72 o 4 2 0 0.07 -0.18 0.12 o 5 2 0 538.19 582.43 7.60 o 6 2 0 119.28 113.25 1.54 o 7 2 0 86.02 87.46 1.27 o 8 2 0 44.17 38.24 1.05 o 9 2 0 81.19 100.91 2.54 o -8 3 0 10.53 12.36 0.65 o -7 3 0 11.42 12.34 1.14 o -6 3 0 12.88 13.25 0.87 o -5 3 0 236.67 230.21 3.50 o -4 3 0 18.01 17.84 0.37 o -3 3 0 377.02 419.61 3.18 o -2 3 0 8.44 7.70 0.24 o -1 3 0 65.48 51.13 0.54 o 0 3 0 38.54 41.94 0.49 o 1 3 0 142.19 150.26 1.46 o 2 3 0 28.13 24.68 0.28 o 3 3 0 473.07 441.84 3.39 o 4 3 0 26.71 28.01 0.57 o 5 3 0 36.72 36.79 0.50 o 6 3 0 7.65 6.65 0.40 o 7 3 0 81.27 89.21 1.31 o 8 3 0 0.74 0.33 0.40 o 9 3 0 0.06 -0.21 0.44 o -7 4 0 2.32 2.63 0.38 o -6 4 0 0.02 -0.40 0.27 o -5 4 0 50.68 48.07 0.86 o -4 4 0 85.43 89.00 1.05 o -3 4 0 415.75 452.68 3.89 o -2 4 0 191.55 198.52 1.68 o -1 4 0 1211.70 1248.25 11.09 o 0 4 0 2.27 0.50 0.08 o 1 4 0 2115.68 2151.21 20.08 o 2 4 0 927.63 981.54 7.81 o 3 4 0 31.82 30.69 0.33 o 4 4 0 0.76 1.30 0.10 o 5 4 0 8.95 8.57 0.22 o 6 4 0 30.85 25.40 0.64 o 7 4 0 58.51 53.57 1.48 o 8 4 0 37.89 37.49 1.11 o 9 4 0 1.44 1.48 0.35 o -6 5 0 3.55 2.89 0.80 o -5 5 0 56.90 55.42 1.46 o -4 5 0 0.13 0.31 0.16 o -3 5 0 1011.50 996.06 9.02 o -2 5 0 138.42 136.23 1.30 o -1 5 0 142.40 141.97 1.46 o 0 5 0 489.90 494.63 4.55 o 1 5 0 15.38 19.49 0.33 o 2 5 0 1167.82 1261.99 10.63 o 3 5 0 11.31 11.34 0.24 o 4 5 0 770.36 793.52 7.10 o 5 5 0 1.49 1.37 0.14 o 6 5 0 0.25 -0.23 0.19 o 7 5 0 1.99 2.89 0.70 o 8 5 0 0.08 -0.13 0.30 o 9 5 0 10.47 9.66 0.80 o -6 6 0 0.01 0.28 0.44 o -5 6 0 8.04 7.03 0.63 o -4 6 0 8.83 8.23 0.28 o -3 6 0 1.04 0.50 0.23 o -2 6 0 119.67 121.89 1.60 o -1 6 0 31.75 26.48 0.98 o 0 6 0 105.85 98.10 1.40 o 1 6 0 10.06 9.28 0.30 o 2 6 0 441.22 441.58 4.16 o 3 6 0 7.58 5.51 0.26 o 4 6 0 16.72 20.05 0.39 o 5 6 0 3.15 1.84 0.23 o 6 6 0 41.58 41.12 0.67 o 7 6 0 0.88 -0.25 0.45 o 8 6 0 4.66 4.28 0.65 o 9 6 0 0.23 -0.40 0.45 o -5 7 0 0.08 0.22 0.75 o -4 7 0 12.64 12.10 0.55 o -3 7 0 7.20 6.07 0.32 o -2 7 0 24.84 29.16 0.65 o -1 7 0 28.29 28.89 0.82 o 1 7 0 326.30 328.83 3.77 o 2 7 0 263.19 244.12 2.89 o 3 7 0 22.69 23.21 0.60 o 4 7 0 1.32 0.72 0.24 o 5 7 0 6.52 5.99 0.40 o 6 7 0 6.07 4.59 0.49 o 7 7 0 31.32 28.97 1.44 o 8 7 0 28.45 29.57 1.44 o -3 8 0 16.84 14.55 0.57 o -2 8 0 42.20 42.18 0.87 o -1 8 0 19.28 22.10 0.75 o 0 8 0 17.98 17.69 0.66 o 1 8 0 0.01 0.66 0.26 o 2 8 0 15.88 13.54 0.56 o 3 8 0 14.18 15.91 0.57 o 4 8 0 7.96 8.37 0.60 o 5 8 0 3.94 2.59 0.40 o 6 8 0 20.09 21.36 1.29 o 7 8 0 2.53 2.24 0.70 o 8 8 0 37.05 34.30 1.69 o -2 9 0 24.04 27.61 0.90 o -1 9 0 69.08 76.71 1.61 o 0 9 0 3.01 2.47 0.38 o 1 9 0 34.92 36.43 1.06 o 2 9 0 7.14 6.12 0.62 o 3 9 0 9.07 10.12 0.72 o 4 9 0 4.00 3.49 0.39 o 5 9 0 21.64 23.83 1.02 o 6 9 0 4.87 6.27 0.90 o 7 9 0 12.29 13.79 1.19 o 1 10 0 60.28 71.20 2.39 o 2 10 0 1.26 0.55 0.49 o 3 10 0 0.50 0.58 0.49 o 4 10 0 24.55 28.71 1.18 o 5 10 0 1.69 0.70 0.65 o -4 -10 1 7.45 6.89 0.85 o -3 -10 1 18.31 16.16 0.97 o -2 -10 1 6.69 4.56 0.63 o -1 -10 1 6.08 5.47 0.97 o -6 -9 1 0.04 -0.25 0.55 o -5 -9 1 0.08 -0.30 0.35 o -4 -9 1 18.33 17.57 0.88 o -3 -9 1 15.18 18.74 1.10 o -2 -9 1 47.45 48.55 1.52 o -1 -9 1 13.38 15.18 0.70 o 0 -9 1 8.78 7.69 0.54 o 1 -9 1 7.07 6.34 0.43 o 2 -9 1 0.02 0.29 0.30 o -8 -8 1 12.36 12.74 1.10 o -7 -8 1 27.06 23.25 1.39 o -6 -8 1 1.04 0.80 0.55 o -5 -8 1 0.97 0.80 1.10 o -4 -8 1 22.31 20.58 0.88 o -3 -8 1 5.01 3.57 0.32 o -2 -8 1 176.95 168.73 2.14 o -1 -8 1 19.70 21.43 1.34 o 0 -8 1 53.55 52.88 1.21 o 1 -8 1 0.76 0.26 0.17 o 2 -8 1 73.22 71.81 1.15 o 3 -8 1 0.07 0.02 0.21 o -8 -7 1 0.60 1.19 0.60 o -7 -7 1 18.50 19.07 1.24 o -6 -7 1 252.09 267.76 7.02 o -5 -7 1 3.51 2.38 0.42 o -4 -7 1 247.78 240.36 3.66 o -3 -7 1 14.58 12.15 0.45 o -2 -7 1 241.57 218.12 2.78 o -1 -7 1 2.04 2.79 0.24 o 0 -7 1 533.88 532.72 5.92 o 1 -7 1 0.56 0.01 0.18 o 2 -7 1 51.20 51.65 0.84 o 3 -7 1 32.66 30.81 0.61 o 4 -7 1 0.02 -0.11 0.16 o 5 -7 1 21.21 24.06 1.27 o -9 -6 1 10.45 9.46 0.90 o -8 -6 1 54.28 62.12 2.14 o -7 -6 1 6.93 6.32 0.70 o -6 -6 1 168.16 165.08 2.21 o -5 -6 1 27.99 27.51 0.58 o -4 -6 1 74.65 70.92 1.31 o -3 -6 1 125.73 126.56 1.47 o -2 -6 1 4.64 2.23 0.16 o -1 -6 1 457.13 451.22 4.63 o 0 -6 1 12.53 11.70 0.32 o 1 -6 1 19.92 16.00 0.46 o 2 -6 1 64.98 69.07 0.83 o 3 -6 1 105.77 98.13 1.37 o 4 -6 1 3.01 3.30 0.20 o 5 -6 1 6.98 6.71 0.92 o 6 -6 1 8.29 7.15 0.70 o -9 -5 1 0.04 -0.10 0.40 o -8 -5 1 10.38 7.91 0.75 o -7 -5 1 10.82 11.60 0.80 o -6 -5 1 25.93 30.36 0.75 o -5 -5 1 72.43 72.31 0.88 o -4 -5 1 12.29 10.80 0.29 o -3 -5 1 552.07 532.40 4.90 o -2 -5 1 143.49 163.78 1.47 o -1 -5 1 21.00 26.62 0.41 o 0 -5 1 7.73 8.89 0.25 o 1 -5 1 66.99 75.55 0.96 o 2 -5 1 86.31 95.24 0.97 o 3 -5 1 381.88 371.44 3.55 o 4 -5 1 0.28 0.32 0.12 o 5 -5 1 135.92 132.05 3.72 o 6 -5 1 11.60 12.44 0.64 o -9 -4 1 12.43 13.94 0.64 o -8 -4 1 29.73 26.31 0.81 o -7 -4 1 12.60 12.95 0.47 o -6 -4 1 11.10 12.62 0.39 o -5 -4 1 52.66 48.41 0.79 o -4 -4 1 15.77 19.04 0.40 o -3 -4 1 173.41 183.51 1.69 o -2 -4 1 631.80 674.51 5.41 o -1 -4 1 284.23 292.24 2.74 o 0 -4 1 226.94 256.11 2.27 o 1 -4 1 370.90 397.81 3.43 o 2 -4 1 47.97 52.18 0.64 o 3 -4 1 188.25 179.89 1.47 o 4 -4 1 5.22 3.87 0.21 o 5 -4 1 28.83 26.06 0.58 o 6 -4 1 52.86 55.52 1.25 o 7 -4 1 2.37 1.68 0.37 o -9 -3 1 23.41 23.89 1.44 o -8 -3 1 3.52 5.47 0.62 o -7 -3 1 18.12 17.01 0.43 o -6 -3 1 56.89 61.38 0.86 o -5 -3 1 947.24 988.90 10.58 o -4 -3 1 26.02 33.13 0.48 o -3 -3 1 30.10 31.25 0.34 o -2 -3 1 125.02 132.61 1.22 o -1 -3 1 1419.88 1448.88 13.09 o 0 -3 1 640.78 714.18 5.97 o 1 -3 1 3.17 1.07 0.08 o 2 -3 1 1221.84 1132.08 9.13 o 3 -3 1 6.01 6.21 0.15 o 4 -3 1 39.89 42.76 0.59 o 5 -3 1 10.12 10.87 0.41 o 6 -3 1 69.84 64.41 1.35 o 7 -3 1 0.01 -0.18 0.31 o 8 -3 1 0.03 0.36 0.32 o -9 -2 1 152.74 143.76 4.33 o -8 -2 1 12.04 9.76 0.95 o -7 -2 1 91.01 92.19 2.54 o -6 -2 1 0.71 0.50 0.12 o -5 -2 1 179.25 201.78 2.27 o -4 -2 1 456.06 478.77 5.16 o -3 -2 1 258.19 261.16 2.66 o -2 -2 1 3755.91 3381.78 33.19 o -1 -2 1 15.09 21.30 0.29 o 0 -2 1 813.56 774.87 6.17 o 1 -2 1 45.82 47.14 0.45 o 2 -2 1 379.66 403.06 2.66 o 3 -2 1 9.20 7.31 0.16 o 4 -2 1 261.07 254.69 2.85 o 5 -2 1 15.70 11.66 0.31 o 6 -2 1 5.94 6.07 0.32 o 7 -2 1 96.11 95.13 2.56 o 8 -2 1 1.08 1.19 0.34 o -9 -1 1 41.95 46.25 2.14 o -8 -1 1 10.29 10.17 0.80 o -7 -1 1 0.74 0.01 0.37 o -6 -1 1 292.27 298.02 4.41 o -5 -1 1 43.49 44.31 0.87 o -4 -1 1 792.74 759.66 13.38 o -3 -1 1 5.51 4.32 0.23 o -2 -1 1 2208.13 2116.23 29.74 o -1 -1 1 31.51 37.06 0.57 o 0 -1 1 5589.64 3378.39 386.66 o 1 -1 1 234.23 225.98 1.61 o 2 -1 1 1373.43 1276.60 8.76 o 3 -1 1 456.73 452.99 3.58 o 4 -1 1 123.92 114.89 1.11 o 5 -1 1 95.54 108.81 1.33 o 6 -1 1 1.34 0.78 0.23 o 7 -1 1 0.96 0.70 0.30 o 8 -1 1 10.11 9.08 0.59 o 9 -1 1 1.07 1.18 0.57 o -9 0 1 22.89 23.40 1.54 o -8 0 1 31.06 30.51 1.64 o -7 0 1 0.28 0.06 0.37 o -6 0 1 44.09 41.21 1.20 o -5 0 1 82.97 83.23 1.66 o -4 0 1 64.26 68.94 2.29 o -3 0 1 652.72 612.74 11.37 o -2 0 1 22.55 29.12 1.00 o -1 0 1 683.28 615.57 42.71 o 1 0 1 445.78 361.68 27.38 o 2 0 1 2214.86 2041.96 18.19 o 3 0 1 83.09 80.51 0.98 o 4 0 1 275.20 282.57 4.27 o 5 0 1 296.91 325.77 4.03 o 6 0 1 74.70 66.03 1.00 o 7 0 1 109.10 115.60 1.64 o 8 0 1 25.40 21.79 0.68 o 9 0 1 32.00 42.17 2.81 o -9 1 1 8.50 9.66 1.14 o -8 1 1 60.43 51.39 1.29 o -7 1 1 129.73 137.38 2.29 o -6 1 1 78.55 77.39 1.29 o -5 1 1 424.30 435.72 6.21 o -4 1 1 192.46 210.42 3.05 o -3 1 1 1011.98 1075.95 13.32 o -2 1 1 582.20 628.16 6.90 o -1 1 1 1274.01 1212.48 10.98 o 0 1 1 818.86 740.94 49.13 o 1 1 1 488.15 457.21 9.94 o 2 1 1 3280.86 3162.29 38.72 o 3 1 1 525.63 509.93 4.33 o 4 1 1 7.97 9.33 0.40 o 5 1 1 81.32 78.90 1.10 o 6 1 1 36.37 34.34 0.61 o 7 1 1 22.27 27.64 0.55 o 8 1 1 8.48 11.52 0.51 o 9 1 1 5.34 7.04 0.73 o -8 2 1 19.27 16.46 1.05 o -7 2 1 4.30 3.85 0.75 o -6 2 1 33.57 32.61 0.73 o -5 2 1 24.67 24.85 0.75 o -4 2 1 4.17 3.23 0.19 o -3 2 1 347.40 416.90 4.16 o -2 2 1 56.80 51.88 0.47 o -1 2 1 1647.46 1605.15 14.57 o 0 2 1 790.77 785.66 7.59 o 1 2 1 12.68 7.81 0.14 o 2 2 1 1962.70 2014.47 17.26 o 3 2 1 86.14 93.46 0.82 o 4 2 1 326.81 311.83 2.85 o 5 2 1 0.62 0.59 0.11 o 6 2 1 185.55 189.07 2.46 o 7 2 1 45.21 45.96 0.86 o 8 2 1 49.45 48.07 1.17 o 9 2 1 0.18 -0.54 0.47 o -8 3 1 0.65 0.53 0.37 o -7 3 1 124.11 120.11 2.58 o -6 3 1 4.60 4.08 0.55 o -5 3 1 252.40 263.91 3.39 o -4 3 1 7.39 5.97 0.25 o -3 3 1 376.00 332.41 2.91 o -2 3 1 363.70 382.93 3.26 o -1 3 1 31.60 42.09 0.53 o 0 3 1 993.89 990.94 9.48 o 1 3 1 29.64 31.86 0.37 o 2 3 1 94.90 92.86 0.84 o 3 3 1 67.96 71.89 0.64 o 4 3 1 1027.76 1010.23 8.47 o 5 3 1 3.95 3.46 0.20 o 6 3 1 93.61 92.63 1.19 o 7 3 1 69.38 70.64 1.11 o 8 3 1 0.25 0.29 0.26 o 9 3 1 12.84 12.65 0.57 o -7 4 1 5.48 5.23 0.70 o -6 4 1 0.68 1.44 0.50 o -5 4 1 15.49 15.79 0.54 o -4 4 1 233.25 220.06 2.49 o -3 4 1 89.11 87.06 0.90 o -2 4 1 72.50 64.81 0.74 o -1 4 1 206.48 206.67 1.99 o 0 4 1 1083.59 1078.05 9.60 o 1 4 1 58.00 59.68 0.64 o 2 4 1 34.15 50.29 0.54 o 3 4 1 435.05 461.63 3.77 o 4 4 1 227.52 216.80 1.81 o 5 4 1 62.12 60.57 0.70 o 6 4 1 24.43 23.31 0.48 o 7 4 1 162.10 163.04 2.24 o 8 4 1 31.35 36.84 1.22 o 9 4 1 9.78 7.50 1.05 o -6 5 1 12.48 12.25 1.05 o -5 5 1 2.44 0.95 0.55 o -4 5 1 98.09 94.35 1.13 o -3 5 1 8.56 7.34 0.58 o -2 5 1 68.09 59.04 0.81 o -1 5 1 130.68 137.07 1.42 o 0 5 1 35.27 40.46 0.57 o 1 5 1 416.43 445.64 4.12 o 2 5 1 184.35 180.16 1.68 o 3 5 1 149.71 160.85 1.44 o 4 5 1 93.05 95.24 0.91 o 5 5 1 57.77 57.08 0.66 o 6 5 1 32.61 33.14 0.46 o 7 5 1 6.51 7.95 0.41 o 8 5 1 0.36 0.42 0.33 o 9 5 1 0.92 1.29 0.41 o -5 6 1 16.49 13.34 1.14 o -4 6 1 15.13 14.64 1.10 o -3 6 1 193.49 176.90 2.10 o -2 6 1 0.26 -0.17 0.15 o -1 6 1 697.84 680.99 7.36 o 0 6 1 192.76 195.61 2.34 o 1 6 1 33.54 31.19 0.61 o 2 6 1 49.77 48.28 0.70 o 3 6 1 15.03 20.00 0.41 o 4 6 1 29.29 36.62 0.53 o 5 6 1 152.73 144.02 1.63 o 6 6 1 26.16 27.59 0.50 o 7 6 1 12.30 14.12 0.75 o 8 6 1 8.40 8.00 0.66 o 9 6 1 0.30 0.21 0.38 o -5 7 1 13.41 14.78 1.29 o -4 7 1 29.36 27.95 0.72 o -3 7 1 2.61 2.96 0.23 o -2 7 1 3.28 3.26 0.28 o -1 7 1 48.15 43.34 0.90 o 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