#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223746.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_2223746_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Nirmala, P. G.' 'Fuess, Hartmut' _publ_section_title ; 2,2-Dimethyl-N-(phenylsulfonyl)acetamide ; _journal_coeditor_code FL2270 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2680 _journal_volume 65 _journal_year 2009 _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 106.903 _cell_angle_gamma 90.000 _cell_length_a 6.1240 _cell_length_b 22.2010 _cell_length_c 8.9192 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file fl2270Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SA6 P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.68 _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 1 0 0 391.68 374.80 3.41 o 2 0 0 267.73 263.43 4.00 o 3 0 0 1307.85 1766.62 14.48 o 4 0 0 92.95 80.15 2.45 o 5 0 0 67.39 68.35 2.12 o 6 0 0 4.68 10.15 1.24 o 1 1 0 934.68 1057.61 31.23 o 2 1 0 45.53 37.60 0.84 o 3 1 0 6.07 7.24 0.78 o 4 1 0 10.01 18.12 0.77 o 5 1 0 2.09 2.98 0.86 o 6 1 0 7.32 7.35 0.75 o 0 2 0 4315.76 5527.53 110.70 o 1 2 0 2909.64 3749.62 285.10 o 2 2 0 52.79 38.92 1.65 o 3 2 0 120.83 156.59 2.80 o 4 2 0 352.72 403.11 5.68 o 5 2 0 77.78 95.14 5.83 o 6 2 0 0.10 0.36 1.29 o 1 3 0 8377.26 12452.17 1098.33 o 2 3 0 5.78 5.21 1.06 o 3 3 0 16.50 19.22 0.66 o 4 3 0 289.62 363.23 21.21 o 5 3 0 14.80 21.16 1.88 o 6 3 0 29.22 32.78 2.90 o 0 4 0 1562.18 1711.54 15.81 o 1 4 0 4712.17 6170.63 436.72 o 2 4 0 6.10 8.65 0.75 o 3 4 0 204.68 260.68 10.98 o 4 4 0 8.85 13.03 1.06 o 5 4 0 21.67 22.62 1.35 o 6 4 0 11.12 12.52 1.20 o 1 5 0 3008.11 3483.59 17.82 o 2 5 0 130.98 196.73 3.75 o 3 5 0 0.56 0.95 1.02 o 4 5 0 300.57 367.45 7.96 o 5 5 0 38.28 35.84 1.75 o 6 5 0 5.65 6.37 1.02 o 0 6 0 9478.69 199.59 4.39 o 1 6 0 1528.94 1793.23 12.15 o 2 6 0 719.80 903.35 9.32 o 3 6 0 274.67 307.23 6.41 o 4 6 0 52.61 58.93 1.79 o 5 6 0 39.93 28.40 1.75 o 6 6 0 0.02 0.65 1.31 o 1 7 0 1105.40 1087.88 9.04 o 2 7 0 0.30 0.73 1.06 o 3 7 0 37.58 48.47 1.42 o 4 7 0 22.78 24.08 1.35 o 5 7 0 0.49 -2.22 2.22 o 6 7 0 10.78 3.24 0.98 o 0 8 0 1968.16 511.02 6.17 o 1 8 0 839.48 839.68 8.16 o 2 8 0 3294.85 3887.31 24.02 o 3 8 0 342.88 363.62 7.10 o 4 8 0 225.11 266.98 7.03 o 5 8 0 173.04 144.10 4.04 o 6 8 0 8.95 0.76 1.71 o 1 9 0 355.47 310.16 5.09 o 2 9 0 10.35 20.21 0.87 o 3 9 0 14.08 15.91 0.95 o 4 9 0 339.91 383.29 8.78 o 5 9 0 4.73 6.73 0.98 o 6 9 0 2.29 -0.73 1.31 o 0 10 0 3121.10 2768.70 18.46 o 1 10 0 239.09 229.53 4.59 o 2 10 0 48.70 40.01 1.28 o 3 10 0 46.57 35.42 1.31 o 4 10 0 2.58 0.36 2.04 o 5 10 0 3.91 5.86 0.98 o 6 10 0 3.72 2.73 0.69 o 1 11 0 1631.08 1691.89 14.45 o 2 11 0 12.63 18.61 0.95 o 3 11 0 201.66 210.31 5.92 o 4 11 0 490.97 555.58 10.82 o 5 11 0 2.55 -0.40 1.71 o 6 11 0 24.44 23.47 1.13 o 0 12 0 103.00 100.33 2.82 o 1 12 0 29.44 24.46 0.98 o 2 12 0 0.10 0.25 0.91 o 3 12 0 104.84 111.14 3.29 o 4 12 0 1.31 2.15 0.98 o 5 12 0 2.85 3.31 0.73 o 6 12 0 0.83 0.58 1.24 o 1 13 0 389.66 350.10 6.78 o 2 13 0 14.33 12.13 0.84 o 3 13 0 66.38 69.01 1.94 o 4 13 0 3.49 3.78 0.80 o 5 13 0 0.46 1.06 0.69 o 6 13 0 11.44 9.90 0.80 o 0 14 0 1095.14 1024.60 12.33 o 1 14 0 30.82 30.07 1.09 o 2 14 0 71.73 74.82 2.19 o 3 14 0 277.03 290.09 7.68 o 4 14 0 25.95 33.01 1.60 o 5 14 0 2.88 2.80 0.84 o 1 15 0 150.78 158.29 4.37 o 2 15 0 0.02 0.51 1.02 o 3 15 0 145.72 144.60 4.25 o 4 15 0 0.46 0.58 1.56 o 5 15 0 13.75 12.02 0.91 o 0 16 0 947.02 840.57 12.18 o 1 16 0 12.76 11.58 0.98 o 2 16 0 308.07 326.32 7.88 o 3 16 0 104.07 95.37 2.78 o 4 16 0 5.14 6.44 0.95 o 5 16 0 26.00 29.77 1.24 o 1 17 0 111.62 94.95 2.86 o 2 17 0 136.21 145.41 4.40 o 3 17 0 1.49 0.00 1.60 o 4 17 0 14.59 16.31 1.09 o 5 17 0 0.03 -1.09 1.09 o 0 18 0 6.52 7.17 0.91 o 1 18 0 18.25 22.94 1.31 o 2 18 0 312.87 316.60 8.39 o 3 18 0 0.06 0.80 0.80 o 4 18 0 0.64 -0.51 1.49 o 5 18 0 17.42 22.07 1.02 o 1 19 0 381.52 356.75 8.79 o 2 19 0 113.34 108.59 3.40 o 3 19 0 41.08 39.23 1.71 o 4 19 0 16.56 19.92 1.20 o 0 20 0 79.95 64.82 1.97 o 1 20 0 3.85 3.57 0.80 o 2 20 0 4.01 2.73 0.76 o 3 20 0 20.20 21.24 1.24 o 4 20 0 8.28 8.92 0.91 o 1 21 0 61.97 77.57 2.34 o 2 21 0 13.38 14.09 1.13 o 3 21 0 41.10 36.36 1.42 o 4 21 0 9.02 11.10 0.87 o 0 22 0 107.50 110.51 3.44 o 1 22 0 15.31 15.77 1.13 o 2 22 0 37.76 39.74 1.53 o 3 22 0 8.34 8.08 0.84 o 1 23 0 46.00 53.69 1.86 o 2 23 0 1.86 1.06 0.62 o 3 23 0 4.27 3.53 0.69 o 0 24 0 132.77 146.15 4.55 o 1 24 0 19.77 19.31 1.20 o 2 24 0 28.26 26.21 1.13 o 1 25 0 16.77 16.50 0.98 o 2 25 0 9.97 9.47 0.80 o 0 26 0 56.03 57.81 1.79 o 1 26 0 2.12 1.97 0.47 o -7 1 1 2.55 1.88 0.53 o -6 1 1 111.35 139.58 3.39 o -5 1 1 60.42 80.95 1.78 o -4 1 1 192.28 216.93 6.22 o -3 1 1 297.90 451.69 12.53 o -2 1 1 417.42 474.85 3.76 o -1 1 1 375.86 363.06 4.12 o 0 1 1 6398.31 7116.51 62.80 o 1 1 1 4094.57 5112.67 48.67 o 2 1 1 88.36 93.48 1.82 o 3 1 1 62.09 68.59 2.25 o 4 1 1 26.73 37.10 1.44 o 5 1 1 62.07 66.89 5.04 o 6 1 1 34.01 32.35 1.03 o -7 2 1 7.53 9.28 0.73 o -6 2 1 7.84 8.45 0.93 o -5 2 1 160.37 184.88 3.80 o -4 2 1 236.47 308.07 4.81 o -3 2 1 832.39 1020.03 29.05 o -2 2 1 266.57 395.84 3.45 o -1 2 1 14807.01 26367.31 395.32 o 0 2 1 1105.62 1027.12 13.63 o 1 2 1 2066.00 2283.81 102.68 o 2 2 1 1348.13 1473.03 47.30 o 3 2 1 219.45 213.99 3.50 o 4 2 1 33.10 42.84 2.46 o 5 2 1 21.77 22.06 2.91 o 6 2 1 12.82 14.29 0.84 o -7 3 1 0.16 0.31 0.85 o -6 3 1 2.27 2.20 0.64 o -5 3 1 45.10 55.38 1.33 o -4 3 1 46.36 69.75 1.66 o -3 3 1 273.81 362.98 4.26 o -2 3 1 310.61 332.92 15.24 o -1 3 1 38.23 53.08 3.33 o 0 3 1 1.85 0.83 0.18 o 1 3 1 43.30 37.25 1.17 o 2 3 1 208.18 241.95 10.20 o 3 3 1 134.99 140.17 6.53 o 4 3 1 17.94 18.77 1.53 o 5 3 1 18.35 21.09 1.11 o 6 3 1 18.02 17.30 1.22 o -7 4 1 0.71 0.51 0.69 o -6 4 1 14.69 17.77 1.27 o -5 4 1 340.66 408.46 9.22 o -4 4 1 181.59 223.96 5.88 o -3 4 1 58.66 54.62 1.17 o -2 4 1 98.06 120.88 2.02 o -1 4 1 8737.97 11623.54 211.93 o 0 4 1 827.86 692.57 5.97 o 1 4 1 5386.17 6491.45 420.97 o 2 4 1 121.13 114.42 4.39 o 3 4 1 617.63 705.84 39.65 o 4 4 1 93.63 109.79 3.11 o 5 4 1 60.54 66.10 2.15 o 6 4 1 5.87 6.95 0.91 o -7 5 1 0.67 0.76 1.13 o -6 5 1 25.79 29.66 1.42 o -5 5 1 35.55 51.76 1.90 o -4 5 1 35.63 42.04 1.46 o -3 5 1 19.61 30.90 0.98 o -2 5 1 55.78 64.28 1.94 o -1 5 1 340.19 306.30 3.94 o 0 5 1 59.91 54.89 2.22 o 1 5 1 0.79 0.55 0.36 o 2 5 1 29.74 35.85 1.13 o 3 5 1 291.63 377.29 6.97 o 4 5 1 80.36 95.82 3.00 o 5 5 1 0.28 -0.98 1.96 o 6 5 1 1.71 0.58 1.64 o -6 6 1 10.30 11.61 1.20 o -5 6 1 326.24 354.76 9.25 o -4 6 1 12.02 16.20 1.20 o -3 6 1 115.64 161.84 4.51 o -2 6 1 220.99 275.98 4.89 o -1 6 1 1581.04 1597.04 11.39 o 0 6 1 4840.42 929.59 1766.08 o 1 6 1 2571.91 2895.16 17.61 o 2 6 1 73.99 82.80 2.60 o 3 6 1 1.09 0.15 1.38 o 4 6 1 75.92 91.01 2.70 o 5 6 1 101.13 44.48 1.98 o 6 6 1 0.83 -0.29 1.60 o -6 7 1 17.71 10.93 1.20 o -5 7 1 324.81 337.44 8.69 o -4 7 1 123.55 160.94 4.69 o -3 7 1 2.47 4.55 0.69 o -2 7 1 1916.23 2296.63 16.09 o -1 7 1 613.26 561.18 6.24 o 0 7 1 121.02 64.88 38.28 o 1 7 1 130.90 77.57 2.02 o 2 7 1 924.02 1116.48 11.05 o 3 7 1 224.69 244.66 5.86 o 4 7 1 10.96 8.30 0.91 o 5 7 1 45.43 28.96 1.60 o 6 7 1 39.87 9.81 0.98 o -6 8 1 0.02 0.00 1.67 o -5 8 1 9.35 9.17 1.20 o -4 8 1 30.14 31.74 1.49 o -3 8 1 28.88 38.24 1.20 o -2 8 1 278.97 257.87 4.94 o -1 8 1 95.26 92.10 2.68 o 0 8 1 1087.15 338.04 457.91 o 1 8 1 4.58 4.55 0.51 o 2 8 1 348.61 402.95 6.63 o 3 8 1 66.62 62.10 1.79 o 4 8 1 1.37 2.95 0.73 o 5 8 1 0.87 -0.58 1.75 o 6 8 1 8.66 0.80 1.75 o -6 9 1 36.71 32.45 1.42 o -5 9 1 38.51 35.22 1.79 o -4 9 1 444.60 512.39 9.80 o -3 9 1 123.09 155.21 4.03 o -2 9 1 599.88 565.66 7.85 o -1 9 1 701.20 622.04 7.34 o 0 9 1 1097.22 340.58 380.53 o 1 9 1 1222.83 1169.74 10.84 o 2 9 1 607.24 729.91 9.35 o 3 9 1 176.10 187.74 5.48 o 4 9 1 184.85 192.96 5.55 o 5 9 1 0.16 1.16 0.95 o 6 9 1 16.91 10.23 0.87 o -6 10 1 3.88 4.51 0.76 o -5 10 1 147.73 184.24 5.61 o -4 10 1 315.55 347.53 8.29 o -3 10 1 373.71 399.58 7.66 o -2 10 1 902.19 992.34 11.02 o -1 10 1 293.15 239.72 4.72 o 0 10 1 7.05 3.20 0.33 o 1 10 1 2690.16 2794.58 19.53 o 2 10 1 424.80 463.33 7.70 o 3 10 1 6.12 3.89 0.62 o 4 10 1 69.26 83.19 2.52 o 5 10 1 46.08 42.31 1.68 o 6 10 1 2.98 0.80 1.38 o -6 11 1 0.09 -1.38 1.38 o -5 11 1 60.54 62.63 2.15 o -4 11 1 18.95 16.13 1.31 o -3 11 1 186.09 189.24 5.59 o -2 11 1 0.66 5.20 0.58 o -1 11 1 23.72 17.97 0.77 o 0 11 1 879.71 677.64 119.28 o 1 11 1 1.56 0.91 0.51 o 2 11 1 158.59 167.97 4.78 o 3 11 1 120.23 134.27 4.32 o 4 11 1 0.16 -0.40 0.80 o 5 11 1 9.61 7.24 0.91 o 6 11 1 3.27 3.64 0.73 o -6 12 1 0.83 0.91 1.27 o -5 12 1 39.71 52.87 1.90 o -4 12 1 279.58 299.08 7.83 o -3 12 1 543.42 544.04 9.86 o -2 12 1 191.04 178.31 4.90 o -1 12 1 978.96 973.38 11.02 o 0 12 1 629.38 538.40 30.42 o 1 12 1 734.40 699.16 9.44 o 2 12 1 160.03 120.84 3.64 o 3 12 1 13.09 20.39 1.20 o 4 12 1 8.65 9.54 0.98 o 5 12 1 8.67 7.72 0.87 o 6 12 1 30.94 21.81 1.09 o -6 13 1 10.72 8.92 0.91 o -5 13 1 2.61 -0.18 1.82 o -4 13 1 4.82 5.31 0.98 o -3 13 1 8.38 8.19 1.02 o -2 13 1 161.96 154.49 4.26 o -1 13 1 4.61 3.64 0.62 o 0 13 1 65.97 49.91 1.92 o 1 13 1 244.16 245.42 5.80 o 2 13 1 1.20 1.06 1.06 o 3 13 1 110.29 111.22 3.33 o 4 13 1 1.66 3.17 0.80 o 5 13 1 2.41 4.69 0.80 o -6 14 1 0.04 0.29 1.09 o -5 14 1 8.90 8.34 1.06 o -4 14 1 5.99 8.77 1.20 o -3 14 1 173.23 181.70 5.29 o -2 14 1 9.17 11.50 0.91 o -1 14 1 0.96 0.95 0.55 o 0 14 1 0.95 0.77 0.71 o 1 14 1 676.69 692.38 10.40 o 2 14 1 164.76 152.89 4.48 o 3 14 1 0.39 0.95 1.53 o 4 14 1 0.84 0.98 1.75 o 5 14 1 14.74 12.05 0.91 o -5 15 1 4.96 6.00 0.80 o -4 15 1 114.81 116.65 3.40 o -3 15 1 126.48 119.04 3.63 o -2 15 1 195.80 191.02 5.04 o -1 15 1 161.98 172.19 4.52 o 0 15 1 602.81 580.75 8.98 o 1 15 1 294.22 250.71 6.62 o 2 15 1 134.81 138.03 4.07 o 3 15 1 23.94 24.81 1.38 o 4 15 1 27.90 27.62 1.53 o 5 15 1 24.50 29.70 1.20 o -5 16 1 3.20 3.71 0.73 o -4 16 1 1.62 4.26 0.98 o -3 16 1 55.63 59.63 1.79 o -2 16 1 9.35 9.65 0.91 o -1 16 1 197.86 174.50 4.97 o 0 16 1 0.31 -0.27 0.58 o 1 16 1 57.67 48.65 1.53 o 2 16 1 30.77 31.56 1.49 o 3 16 1 14.41 15.55 1.20 o 4 16 1 0.44 1.27 0.73 o 5 16 1 2.35 0.25 1.31 o -5 17 1 4.24 4.99 0.66 o -4 17 1 147.01 156.98 4.47 o -3 17 1 13.84 9.76 1.20 o -2 17 1 262.54 263.17 7.27 o -1 17 1 429.71 423.91 9.05 o 0 17 1 107.37 106.87 2.29 o 1 17 1 177.98 176.42 5.11 o 2 17 1 102.62 110.00 3.11 o 3 17 1 0.55 -0.98 1.20 o 4 17 1 40.94 38.14 1.50 o 5 17 1 20.02 25.80 1.02 o -5 18 1 19.52 24.12 1.13 o -4 18 1 11.15 10.01 1.02 o -3 18 1 105.63 123.69 3.77 o -2 18 1 8.98 7.24 0.98 o -1 18 1 420.78 397.83 9.04 o 0 18 1 259.79 247.50 4.99 o 1 18 1 27.33 38.11 1.53 o 2 18 1 209.04 201.85 5.81 o 3 18 1 0.26 0.95 0.58 o 4 18 1 5.57 6.08 0.91 o -5 19 1 0.00 -0.36 0.55 o -4 19 1 3.34 5.17 0.76 o -3 19 1 8.48 11.83 1.13 o -2 19 1 0.62 0.40 1.38 o -1 19 1 5.04 6.66 0.98 o 0 19 1 6.31 7.23 0.69 o 1 19 1 43.05 42.37 1.79 o 2 19 1 124.14 125.68 3.59 o 3 19 1 2.69 4.51 0.73 o 4 19 1 1.03 0.15 1.06 o -4 20 1 0.77 -0.15 1.09 o -3 20 1 105.97 113.51 3.44 o -2 20 1 0.42 -0.18 1.38 o -1 20 1 34.40 39.26 1.60 o 0 20 1 96.89 95.36 1.97 o 1 20 1 180.29 181.57 5.40 o 2 20 1 24.77 26.89 1.35 o 3 20 1 0.94 0.98 0.98 o 4 20 1 34.57 40.48 1.39 o -4 21 1 23.95 25.91 1.17 o -3 21 1 0.38 0.80 1.31 o -2 21 1 15.06 11.98 1.13 o -1 21 1 1.54 1.96 0.76 o 0 21 1 16.80 14.94 0.82 o 1 21 1 73.85 74.40 2.12 o 2 21 1 18.28 20.47 1.27 o 3 21 1 12.50 17.59 1.02 o 4 21 1 9.60 12.74 0.84 o -4 22 1 3.52 2.91 0.55 o -3 22 1 13.10 10.81 0.98 o -2 22 1 0.08 -0.51 1.20 o -1 22 1 20.88 22.62 1.31 o 0 22 1 41.25 41.93 1.19 o 1 22 1 42.73 39.46 1.64 o 2 22 1 2.53 1.78 0.66 o 3 22 1 0.39 -1.13 1.13 o -3 23 1 1.16 1.31 0.58 o -2 23 1 47.74 59.03 1.82 o -1 23 1 1.56 2.37 0.69 o 0 23 1 59.24 59.26 1.34 o 1 23 1 72.18 84.06 2.63 o 2 23 1 24.64 19.82 0.98 o 3 23 1 7.99 7.54 0.73 o -3 24 1 7.55 7.24 0.66 o -2 24 1 0.26 -0.91 1.16 o -1 24 1 0.28 -0.15 0.58 o 0 24 1 1.22 1.07 0.98 o 1 24 1 0.01 -0.58 1.27 o 2 24 1 3.72 2.58 0.58 o -2 25 1 30.84 31.39 1.13 o -1 25 1 14.12 15.08 0.98 o 0 25 1 51.02 52.51 1.73 o 1 25 1 38.00 36.03 1.42 o 2 25 1 0.01 0.11 0.84 o -1 26 1 31.88 35.74 1.28 o 0 26 1 40.36 39.90 0.93 o -7 0 2 1.16 1.64 0.84 o -6 0 2 124.66 143.23 4.58 o -5 0 2 55.71 60.21 2.01 o -4 0 2 786.90 1021.38 12.60 o -3 0 2 0.69 -1.06 1.24 o -2 0 2 869.78 1165.51 9.22 o -1 0 2 3567.75 4534.81 21.01 o 0 0 2 5643.87 5605.25 24.32 o 1 0 2 9.39 18.47 0.55 o 2 0 2 1806.95 1963.70 14.83 o 3 0 2 380.20 446.64 7.71 o 4 0 2 86.34 88.32 2.63 o 5 0 2 0.11 -0.76 1.96 o 6 0 2 48.23 53.64 1.64 o -7 1 2 13.14 14.56 0.82 o -6 1 2 0.01 -0.23 1.69 o -5 1 2 8.73 11.60 0.77 o -4 1 2 4.19 7.60 0.67 o -3 1 2 263.54 395.04 4.41 o -2 1 2 1156.40 1405.16 7.36 o -1 1 2 456.88 439.23 3.13 o 0 1 2 4968.08 5114.84 20.82 o 1 1 2 2255.82 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