#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/87/2218744.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_2218744_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Sowmya, B. P.' 'Nirmala, P. G.' 'Fuess, Hartmut' _publ_section_title ; N-(4-Chlorophenylsulfonyl)-2,2,2-trimethylacetamide ; _journal_coeditor_code IS2303 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1279 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 67.130 _cell_angle_beta 79.760 _cell_angle_gamma 88.460 _cell_length_a 6.0340 _cell_length_b 10.6950 _cell_length_c 11.1340 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.8002 _[local]_cod_data_source_file is2303Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SA21 P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 97.04 _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 1 0 0 8.19 4.33 0.35 o 2 0 0 101.84 117.10 1.03 o 3 0 0 63.75 61.55 0.73 o 4 0 0 9.86 12.91 0.41 o 5 0 0 54.22 46.20 0.94 o 6 0 0 3.76 0.61 1.15 o 7 0 0 43.96 60.02 1.81 o -7 1 0 8.22 10.09 1.46 o -6 1 0 11.81 8.63 1.24 o -5 1 0 17.52 13.78 1.25 o -4 1 0 2.49 2.67 0.40 o -3 1 0 473.25 485.09 3.01 o -2 1 0 0.60 0.49 0.19 o -1 1 0 6490.67 6344.54 207.12 o 1 1 0 1017.56 942.11 5.81 o 2 1 0 37.77 28.28 0.52 o 3 1 0 216.87 228.26 2.91 o 4 1 0 115.93 115.90 1.48 o 5 1 0 0.01 -0.89 0.89 o 6 1 0 29.48 32.62 1.12 o 7 1 0 19.10 21.86 1.87 o -7 2 0 4.30 3.12 1.86 o -6 2 0 6.79 3.25 1.11 o -5 2 0 5.09 3.06 0.78 o -4 2 0 314.62 339.42 3.59 o -3 2 0 129.37 157.93 2.78 o -2 2 0 44.61 63.01 1.15 o -1 2 0 47.13 57.88 0.90 o 0 2 0 106.01 128.91 1.25 o 1 2 0 406.39 424.08 5.40 o 2 2 0 5.43 1.62 0.24 o 3 2 0 15.01 11.16 0.28 o 4 2 0 32.40 29.63 0.54 o 5 2 0 1.88 -0.58 0.58 o 6 2 0 48.38 54.64 1.41 o 7 2 0 3.51 1.07 1.52 o -7 3 0 0.41 -0.36 0.94 o -5 3 0 19.74 20.97 1.21 o -4 3 0 192.50 182.72 1.48 o -3 3 0 191.44 209.83 2.07 o -2 3 0 159.34 194.69 1.78 o -1 3 0 2035.83 2227.16 6.36 o 0 3 0 3048.23 3231.50 10.34 o 1 3 0 165.91 185.00 1.71 o 2 3 0 171.73 161.82 3.30 o 3 3 0 15.70 15.09 0.59 o 4 3 0 115.92 115.46 1.61 o 5 3 0 22.33 20.56 1.18 o 6 3 0 0.22 0.28 1.05 o 7 3 0 5.78 5.84 1.97 o -7 4 0 7.05 8.24 3.01 o -6 4 0 10.68 7.15 2.16 o -5 4 0 138.55 140.47 1.97 o -4 4 0 99.97 111.56 1.57 o -3 4 0 46.57 41.91 0.77 o -2 4 0 172.03 186.05 7.77 o -1 4 0 728.85 802.18 16.61 o 0 4 0 347.47 411.45 1.42 o 1 4 0 437.34 475.19 4.03 o 2 4 0 321.12 331.15 2.05 o 3 4 0 273.22 268.42 4.07 o 4 4 0 71.09 75.35 1.88 o 5 4 0 2.12 -0.21 1.29 o 6 4 0 18.73 24.60 2.84 o -6 5 0 27.90 36.15 1.76 o -5 5 0 208.81 240.25 8.66 o -4 5 0 478.46 470.22 2.34 o -3 5 0 19.04 14.60 0.68 o -2 5 0 118.92 112.47 2.83 o -1 5 0 12.98 16.50 0.79 o 0 5 0 75.96 93.68 0.69 o 1 5 0 1413.67 1508.01 4.58 o 2 5 0 380.63 391.70 7.41 o 3 5 0 116.63 115.91 2.84 o 4 5 0 2.53 2.73 1.03 o 5 5 0 0.19 1.28 1.44 o 6 5 0 106.42 129.91 2.13 o -6 6 0 22.38 29.92 1.90 o -5 6 0 59.34 62.54 2.52 o -4 6 0 4.02 0.61 0.65 o -3 6 0 27.04 22.88 0.84 o -2 6 0 41.94 45.15 1.81 o -1 6 0 139.30 120.19 0.83 o 0 6 0 939.72 958.40 3.24 o 1 6 0 299.35 305.56 1.46 o 2 6 0 32.10 33.17 1.22 o 3 6 0 4.56 4.26 0.63 o 4 6 0 3.08 2.03 1.31 o 5 6 0 116.73 125.27 5.96 o 6 6 0 3.32 1.43 2.10 o -6 7 0 6.28 5.67 2.13 o -5 7 0 23.45 25.60 2.88 o -4 7 0 17.94 9.85 1.36 o -3 7 0 151.13 163.00 4.87 o -2 7 0 451.42 472.42 17.90 o -1 7 0 9.50 8.24 0.57 o 0 7 0 70.16 72.33 1.30 o 1 7 0 78.13 77.94 1.24 o 2 7 0 67.04 71.80 1.79 o 3 7 0 0.75 1.16 1.26 o 4 7 0 59.45 60.90 2.23 o 5 7 0 9.55 12.43 1.95 o -5 8 0 59.13 64.87 3.02 o -4 8 0 97.43 109.80 1.85 o -3 8 0 278.94 283.27 16.80 o -2 8 0 162.83 149.46 6.40 o -1 8 0 143.60 136.06 3.17 o 0 8 0 85.65 88.45 0.91 o 1 8 0 120.84 114.49 2.37 o 2 8 0 101.86 102.57 3.54 o 3 8 0 38.84 36.61 1.83 o 4 8 0 12.58 10.20 1.47 o 5 8 0 23.60 24.44 2.07 o -5 9 0 9.41 9.02 3.87 o -4 9 0 17.30 17.37 1.76 o -3 9 0 35.37 36.07 2.49 o -2 9 0 66.75 58.71 2.63 o -1 9 0 202.42 204.26 8.96 o 0 9 0 152.50 165.94 2.76 o 1 9 0 166.52 168.08 3.91 o 2 9 0 1.15 1.70 1.10 o 3 9 0 1.18 0.12 1.09 o 4 9 0 30.82 31.63 3.95 o -4 10 0 1.43 -0.87 2.60 o -3 10 0 0.03 0.25 0.99 o -2 10 0 138.10 127.53 2.78 o -1 10 0 11.66 13.58 1.15 o 0 10 0 0.52 0.14 0.54 o 1 10 0 32.96 34.28 1.13 o 2 10 0 125.87 122.79 2.23 o 3 10 0 1.46 -0.89 1.04 o 4 10 0 12.80 9.37 3.54 o -3 11 0 19.40 13.01 1.79 o -2 11 0 10.54 9.30 1.65 o -1 11 0 3.43 5.30 1.66 o 0 11 0 40.20 36.81 2.83 o 1 11 0 131.71 125.75 2.56 o 2 11 0 0.72 -0.14 1.53 o 3 11 0 1.52 0.49 3.35 o -2 12 0 18.33 15.68 3.04 o -1 12 0 87.98 92.13 2.30 o 0 12 0 0.44 0.40 2.08 o 1 12 0 4.25 4.24 2.13 o -2 -11 1 1.52 2.23 2.02 o -1 -11 1 91.80 88.46 1.59 o 0 -11 1 40.58 37.92 1.85 o 1 -11 1 111.16 111.50 3.36 o 2 -11 1 34.66 32.76 1.92 o 3 -11 1 1.69 -0.40 1.43 o -3 -10 1 0.88 -0.65 2.88 o -2 -10 1 298.07 298.80 2.75 o -1 -10 1 34.32 31.66 1.31 o 0 -10 1 25.35 24.32 1.32 o 1 -10 1 16.80 15.58 1.31 o 2 -10 1 9.93 8.06 1.66 o 3 -10 1 1.68 -0.99 0.99 o 4 -10 1 1.23 1.19 3.65 o -4 -9 1 1.26 -1.94 1.94 o -3 -9 1 58.70 54.83 3.17 o -2 -9 1 83.75 89.74 1.34 o -1 -9 1 0.58 -0.64 0.64 o 0 -9 1 0.05 -0.66 0.66 o 1 -9 1 141.75 131.10 2.36 o 2 -9 1 13.33 11.93 1.34 o 3 -9 1 9.58 7.78 1.27 o 4 -9 1 15.10 16.43 1.90 o 5 -9 1 0.27 -2.00 4.10 o -5 -8 1 0.00 -2.01 2.20 o -4 -8 1 1.33 0.52 1.46 o -3 -8 1 68.16 66.88 2.27 o -2 -8 1 8.04 4.58 1.02 o -1 -8 1 216.73 226.00 4.37 o 0 -8 1 132.65 114.01 1.41 o 1 -8 1 58.23 52.97 1.99 o 2 -8 1 123.28 123.45 5.23 o 3 -8 1 0.23 -0.95 0.95 o 4 -8 1 7.48 6.98 1.79 o 5 -8 1 38.42 40.98 1.91 o -5 -7 1 12.58 13.32 2.15 o -4 -7 1 2.90 0.79 1.63 o -3 -7 1 1.06 -0.22 1.59 o -2 -7 1 254.06 265.99 6.01 o -1 -7 1 63.61 56.33 0.75 o 0 -7 1 43.63 42.95 1.03 o 1 -7 1 49.59 46.99 2.76 o 2 -7 1 60.56 58.58 1.18 o 3 -7 1 18.15 17.16 0.94 o 4 -7 1 7.04 5.70 1.53 o 5 -7 1 32.75 35.01 1.76 o 6 -7 1 7.86 15.18 3.33 o -6 -6 1 4.18 9.83 1.91 o -5 -6 1 50.35 56.82 2.28 o -4 -6 1 9.27 9.77 1.61 o -3 -6 1 321.06 332.93 6.44 o -2 -6 1 182.80 170.39 3.43 o -1 -6 1 121.58 116.09 2.34 o 0 -6 1 166.04 163.88 1.01 o 1 -6 1 4.10 1.16 0.48 o 2 -6 1 170.50 180.03 3.67 o 3 -6 1 0.04 -0.73 0.98 o 4 -6 1 171.23 185.27 5.30 o 5 -6 1 34.81 29.72 2.60 o 6 -6 1 8.03 10.53 1.91 o -6 -5 1 84.60 114.16 2.76 o -5 -5 1 0.12 0.46 1.61 o -4 -5 1 97.49 95.81 5.83 o -3 -5 1 31.93 26.88 0.67 o -2 -5 1 1.34 1.55 0.47 o -1 -5 1 932.44 959.02 7.08 o 0 -5 1 149.93 160.09 1.53 o 1 -5 1 1538.33 1651.69 7.66 o 2 -5 1 285.01 285.87 1.59 o 3 -5 1 16.96 18.57 0.70 o 4 -5 1 436.54 455.82 13.04 o 5 -5 1 27.09 35.27 2.13 o 6 -5 1 18.79 23.46 1.24 o -6 -4 1 0.51 4.41 2.18 o -5 -4 1 29.52 29.32 1.21 o -4 -4 1 51.46 49.82 1.21 o -3 -4 1 10.30 10.86 0.55 o -2 -4 1 131.92 129.96 1.96 o -1 -4 1 39.92 57.27 1.73 o 0 -4 1 535.97 557.51 4.72 o 1 -4 1 60.20 65.72 0.50 o 2 -4 1 4.76 5.99 0.44 o 3 -4 1 690.60 659.22 6.16 o 4 -4 1 190.79 193.78 1.91 o 5 -4 1 2.99 1.39 0.91 o 6 -4 1 0.39 -1.24 1.31 o 7 -4 1 6.93 8.93 2.91 o -6 -3 1 0.08 -0.03 1.64 o -5 -3 1 113.10 123.30 2.04 o -4 -3 1 60.62 57.21 1.04 o -3 -3 1 2.87 1.99 0.32 o -2 -3 1 178.27 180.63 3.01 o -1 -3 1 51.18 63.09 1.56 o 0 -3 1 166.70 165.05 2.10 o 1 -3 1 168.02 178.79 1.40 o 2 -3 1 226.94 229.89 1.64 o 3 -3 1 121.87 125.66 2.42 o 4 -3 1 7.39 7.86 1.08 o 5 -3 1 30.57 26.43 1.84 o 6 -3 1 0.05 -1.04 1.04 o 7 -3 1 1.60 0.04 1.72 o -7 -2 1 4.41 3.41 1.62 o -6 -2 1 26.21 30.35 1.18 o -5 -2 1 2.18 1.29 0.81 o -4 -2 1 1.28 1.10 0.45 o -3 -2 1 233.41 230.76 1.42 o -2 -2 1 55.39 42.27 1.09 o -1 -2 1 86.93 79.76 1.73 o 0 -2 1 635.83 744.25 6.65 o 1 -2 1 3162.08 3306.53 13.48 o 2 -2 1 389.03 425.29 8.57 o 3 -2 1 20.24 22.70 0.68 o 4 -2 1 22.27 17.16 0.60 o 5 -2 1 14.31 6.31 1.00 o 6 -2 1 11.79 11.20 1.01 o 7 -2 1 3.36 4.14 1.89 o -7 -1 1 5.11 3.92 1.65 o -6 -1 1 0.46 -0.88 0.88 o -5 -1 1 54.44 57.03 0.89 o -4 -1 1 23.72 21.42 0.52 o -3 -1 1 27.48 25.73 0.47 o -2 -1 1 223.84 182.29 0.97 o -1 -1 1 3325.32 3282.89 10.69 o 0 -1 1 701.54 341.86 55.32 o 1 -1 1 2.58 1.17 0.22 o 2 -1 1 0.02 -0.05 0.11 o 3 -1 1 852.65 839.71 4.63 o 4 -1 1 208.72 242.41 3.68 o 5 -1 1 119.89 125.91 3.85 o 6 -1 1 6.64 3.20 1.05 o 7 -1 1 0.99 0.32 1.42 o -7 0 1 0.45 -1.52 1.52 o -6 0 1 6.20 4.70 1.35 o -5 0 1 142.06 150.82 3.18 o -4 0 1 443.20 464.87 3.44 o -3 0 1 912.68 847.65 9.32 o -2 0 1 52.01 57.44 0.44 o -1 0 1 1.58 0.91 0.15 o 1 0 1 1408.73 1163.13 6.91 o 2 0 1 3866.17 3349.20 32.33 o 3 0 1 284.46 297.34 3.71 o 4 0 1 76.34 67.09 0.66 o 5 0 1 164.60 148.55 2.95 o 6 0 1 12.04 8.04 1.03 o 7 0 1 30.82 31.41 1.88 o -7 1 1 0.00 -0.91 2.90 o -6 1 1 34.34 32.31 1.60 o -5 1 1 50.07 52.13 0.85 o -4 1 1 178.01 163.59 1.88 o -3 1 1 4.47 1.82 0.29 o -2 1 1 538.77 502.83 2.43 o -1 1 1 7225.31 6488.29 45.19 o 0 1 1 12.34 10.23 0.26 o 1 1 1 1598.95 1416.70 12.41 o 2 1 1 255.17 261.57 3.45 o 3 1 1 2.29 2.01 0.33 o 4 1 1 37.84 28.39 0.89 o 5 1 1 84.96 85.13 1.69 o 6 1 1 68.46 78.48 3.70 o 7 1 1 0.00 -0.36 1.20 o -7 2 1 0.00 -0.26 2.00 o -6 2 1 9.43 7.36 1.33 o -5 2 1 3.95 -0.40 0.77 o -4 2 1 291.12 294.07 7.39 o -3 2 1 314.13 313.70 5.32 o -2 2 1 67.30 76.90 1.14 o -1 2 1 118.21 118.59 3.76 o 0 2 1 395.21 400.11 6.49 o 1 2 1 321.23 323.14 3.88 o 2 2 1 162.70 150.58 2.13 o 3 2 1 221.41 191.87 3.10 o 4 2 1 6.95 4.94 0.62 o 5 2 1 60.45 66.33 1.21 o 6 2 1 27.32 25.83 1.85 o 7 2 1 0.08 -0.64 1.93 o -7 3 1 2.98 2.02 2.06 o -6 3 1 22.86 25.19 2.08 o -5 3 1 0.62 -0.47 0.47 o -4 3 1 691.10 689.49 13.25 o -3 3 1 65.84 56.22 2.43 o -2 3 1 52.80 59.84 2.07 o -1 3 1 41.44 46.55 0.91 o 0 3 1 509.70 593.95 6.53 o 1 3 1 1929.85 2083.61 52.68 o 2 3 1 36.28 33.31 0.45 o 3 3 1 23.30 22.53 0.38 o 4 3 1 1.85 -0.03 0.69 o 5 3 1 49.72 49.27 1.45 o 6 3 1 29.69 37.28 1.52 o 7 3 1 1.27 -0.31 1.04 o -7 4 1 22.08 28.53 2.90 o -6 4 1 27.19 23.68 1.55 o -5 4 1 178.09 169.87 4.00 o -4 4 1 153.31 151.11 2.61 o -3 4 1 0.37 -0.47 0.47 o -2 4 1 511.57 508.58 14.84 o -1 4 1 758.97 824.89 7.85 o 0 4 1 526.48 592.16 14.78 o 1 4 1 504.46 549.75 3.58 o 2 4 1 95.21 91.08 1.30 o 3 4 1 30.22 25.11 1.60 o 4 4 1 3.01 2.12 0.68 o 5 4 1 76.51 81.07 1.54 o 6 4 1 69.58 81.05 1.77 o -6 5 1 2.55 0.49 1.25 o -5 5 1 13.95 9.69 1.37 o -4 5 1 310.64 317.13 3.78 o -3 5 1 50.80 46.84 2.92 o -2 5 1 293.54 335.50 3.19 o -1 5 1 47.05 57.13 1.49 o 0 5 1 1.30 0.36 0.34 o 1 5 1 71.33 70.57 1.21 o 2 5 1 576.82 594.91 4.78 o 3 5 1 448.01 469.86 7.21 o 4 5 1 7.62 6.94 1.03 o 5 5 1 113.95 126.19 6.08 o 6 5 1 14.34 21.42 2.23 o -6 6 1 5.00 7.92 1.94 o -5 6 1 109.05 115.49 1.83 o -4 6 1 55.86 60.64 1.40 o -3 6 1 52.53 51.41 0.95 o -2 6 1 1.73 2.48 0.50 o -1 6 1 20.91 15.68 0.47 o 0 6 1 1.43 -0.02 0.12 o 1 6 1 595.23 594.75 6.92 o 2 6 1 991.22 1038.22 20.63 o 3 6 1 2.92 2.89 0.60 o 4 6 1 3.58 0.94 1.25 o 5 6 1 69.56 80.56 1.72 o -6 7 1 5.33 5.79 2.13 o -5 7 1 51.60 57.98 3.37 o -4 7 1 0.69 -1.07 1.07 o -3 7 1 13.44 11.63 0.97 o -2 7 1 79.49 72.87 2.18 o -1 7 1 7.77 7.33 0.54 o 0 7 1 697.76 732.60 10.03 o 1 7 1 246.38 266.98 4.25 o 2 7 1 73.13 70.81 0.96 o 3 7 1 55.16 50.92 1.66 o 4 7 1 0.27 -1.73 2.28 o 5 7 1 2.24 -0.18 0.26 o -5 8 1 13.52 18.47 1.83 o -3 8 1 151.63 159.90 6.93 o -2 8 1 0.37 -0.01 0.44 o -1 8 1 172.17 175.48 3.94 o 0 8 1 84.61 78.38 3.26 o 1 8 1 1.26 1.14 1.07 o 2 8 1 409.81 416.45 5.91 o 3 8 1 35.92 35.59 1.17 o 4 8 1 12.87 10.72 2.03 o 5 8 1 8.28 6.73 1.95 o -5 9 1 0.84 0.10 1.07 o -4 9 1 58.30 70.81 3.07 o -3 9 1 8.83 8.97 1.55 o -2 9 1 2.51 3.84 0.96 o -1 9 1 57.81 56.93 1.03 o 0 9 1 20.37 18.02 1.14 o 1 9 1 692.63 672.58 10.17 o 2 9 1 235.08 247.27 4.12 o 3 9 1 4.52 3.25 1.42 o 4 9 1 8.30 5.80 2.75 o -4 10 1 1.23 -1.02 4.03 o -3 10 1 1.13 1.30 1.52 o -2 10 1 125.94 121.81 3.89 o -1 10 1 8.31 6.80 1.07 o 0 10 1 222.39 206.64 1.85 o 1 10 1 59.24 60.11 1.38 o 2 10 1 0.34 -0.58 0.58 o 3 10 1 5.53 4.58 2.36 o -3 11 1 82.45 73.72 4.70 o -2 11 1 5.10 0.51 1.37 o -1 11 1 2.04 -1.41 1.41 o 0 11 1 0.90 -0.07 1.25 o 1 11 1 8.29 5.75 1.25 o 2 11 1 2.13 -0.50 2.55 o 3 11 1 0.17 -0.60 29.85 o -2 12 1 1.57 -0.29 1.40 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