#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/35/2013557.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_2013557_Fobs loop_ _publ_author_name 'Cox, Philip J.' 'Wardell, James L.' _publ_section_title ; 4,4'-Sulfonylbis[N-(4-nitrophenylmethylene)benzenamine]: whole-molecule disorder ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o706 _journal_page_last o708 _journal_volume 59 _journal_year 2003 _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 98.808 _cell_angle_gamma 90.000 _cell_length_a 36.7060 _cell_length_b 4.9130 _cell_length_c 12.3640 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file bm1545IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ssb0359 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.15 _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 -1 1 -15 6.86 28.61 58.28 o 1 1 -15 18.74 20.55 42.84 o 3 1 -15 135.88 166.02 42.53 o 5 1 -15 21.83 -13.73 39.52 o 7 1 -15 5.33 21.76 41.54 o 9 1 -15 194.98 149.01 34.73 o 11 1 -15 58.53 35.72 30.14 o 13 1 -15 207.87 221.37 30.25 o -12 0 -14 27.87 36.03 79.47 o -10 0 -14 54.63 29.67 73.11 o -8 0 -14 7.12 22.25 69.93 o -6 0 -14 180.51 180.13 66.75 o -4 0 -14 121.42 120.79 62.51 o -2 0 -14 1310.73 1207.91 83.71 o 0 0 -14 2.66 23.31 56.16 o 2 0 -14 1928.31 1928.41 83.71 o 4 0 -14 281.45 234.16 50.86 o 6 0 -14 60.11 64.63 47.68 o 8 0 -14 56.22 31.79 44.50 o 10 0 -14 104.20 127.80 34.35 o 12 0 -14 235.94 282.07 37.93 o 14 0 -14 503.78 480.24 37.86 o 16 0 -14 331.59 294.97 61.45 o 18 0 -14 690.16 657.34 78.41 o 20 0 -14 136.18 108.63 38.77 o 22 0 -14 196.01 220.52 39.97 o 24 0 -14 5.08 33.03 37.42 o -11 1 -14 82.60 63.90 45.31 o -9 1 -14 52.77 50.21 41.50 o -7 1 -14 6.10 -4.26 39.94 o -5 1 -14 259.85 194.60 38.69 o -3 1 -14 16.66 6.31 38.45 o -1 1 -14 6.12 18.69 37.37 o 1 1 -14 6.11 6.08 36.51 o 3 1 -14 45.39 50.88 35.87 o 5 1 -14 152.40 113.97 35.87 o 7 1 -14 99.77 101.13 35.54 o 9 1 -14 120.38 96.51 28.63 o 11 1 -14 60.55 35.66 26.05 o 13 1 -14 9.40 5.54 26.65 o 15 1 -14 28.86 30.55 25.53 o 17 1 -14 175.42 159.77 24.90 o 19 1 -14 89.35 18.52 24.78 o 21 1 -14 340.68 275.21 26.31 o 23 1 -14 95.44 87.24 31.58 o -4 2 -14 4.38 -15.53 42.00 o -2 2 -14 25.89 15.16 40.88 o 0 2 -14 148.35 98.16 39.18 o 2 2 -14 55.41 39.34 38.32 o 4 2 -14 409.63 347.82 54.04 o 6 2 -14 168.07 146.17 31.63 o 8 2 -14 127.05 125.35 31.80 o 10 2 -14 38.68 57.57 26.99 o 12 2 -14 215.35 150.88 27.31 o 14 2 -14 138.61 140.63 31.46 o 16 2 -14 25.05 25.29 31.32 o 18 2 -14 70.82 106.42 30.56 o -17 1 -13 328.69 292.65 50.07 o -15 1 -13 104.15 66.06 45.24 o -13 1 -13 166.08 125.59 41.33 o -11 1 -13 97.52 73.67 38.77 o -9 1 -13 115.10 111.30 36.62 o -7 1 -13 21.41 -4.37 34.78 o -5 1 -13 70.43 56.72 33.49 o -3 1 -13 30.62 20.90 31.98 o -1 1 -13 7.22 -1.88 29.79 o 1 1 -13 36.65 20.91 29.25 o 3 1 -13 20.47 1.48 31.44 o 5 1 -13 438.56 396.86 32.86 o 7 1 -13 53.24 53.03 31.36 o 9 1 -13 813.89 770.81 47.32 o 11 1 -13 829.46 744.02 52.15 o 13 1 -13 879.28 881.19 26.12 o 15 1 -13 19.69 12.42 21.99 o 17 1 -13 65.37 86.60 23.06 o 19 1 -13 415.98 381.69 26.68 o 21 1 -13 298.73 258.63 27.03 o 23 1 -13 292.09 292.11 28.80 o 25 1 -13 252.63 254.23 29.42 o 27 1 -13 34.40 -5.92 29.31 o 29 1 -13 349.19 342.91 32.17 o -12 2 -13 20.08 -7.29 42.92 o -10 2 -13 127.86 101.05 41.22 o -8 2 -13 24.08 20.01 38.95 o -6 2 -13 148.38 122.54 37.42 o -4 2 -13 54.91 6.90 34.36 o -2 2 -13 85.83 65.62 34.11 o 0 2 -13 1.70 2.00 33.32 o 2 2 -13 41.62 8.08 33.62 o 4 2 -13 741.55 619.62 67.28 o 6 2 -13 410.23 340.50 35.12 o 8 2 -13 87.98 89.98 27.79 o 10 2 -13 1295.60 1106.36 32.53 o 12 2 -13 135.50 94.61 22.45 o 14 2 -13 74.56 63.70 28.76 o 16 2 -13 272.13 229.42 28.93 o 18 2 -13 31.41 18.05 28.23 o 20 2 -13 88.21 63.08 26.82 o 22 2 -13 22.58 12.53 29.88 o 24 2 -13 67.92 36.22 29.27 o -3 3 -13 687.76 682.36 74.17 o -1 3 -13 201.35 214.95 38.68 o 1 3 -13 23.26 -4.20 36.66 o 3 3 -13 519.19 449.07 39.07 o 5 3 -13 128.84 90.59 35.75 o 7 3 -13 105.17 61.73 33.59 o 9 3 -13 120.55 20.91 28.99 o 11 3 -13 150.93 134.79 29.00 o 13 3 -13 104.77 56.91 31.14 o 15 3 -13 11.77 25.90 30.39 o -22 0 -12 129.23 148.34 70.99 o -20 0 -12 200.84 186.48 65.69 o -18 0 -12 1950.06 1888.15 93.24 o -16 0 -12 671.23 664.35 59.34 o -14 0 -12 731.56 714.15 56.16 o -12 0 -12 535.80 649.51 51.92 o -10 0 -12 1050.14 932.42 65.69 o -8 0 -12 184.45 171.65 44.50 o -6 0 -12 322.31 259.59 44.50 o -4 0 -12 167.57 159.99 41.32 o -2 0 -12 778.78 671.77 44.50 o 0 0 -12 473.55 498.00 46.62 o 2 0 -12 0.79 1.06 42.38 o 4 0 -12 38.31 34.97 41.32 o 6 0 -12 42.82 77.35 40.26 o 8 0 -12 71.72 78.41 37.08 o 10 0 -12 49.36 -5.30 34.97 o 12 0 -12 200.05 180.13 26.22 o 14 0 -12 57.15 28.51 27.15 o 16 0 -12 12.32 7.22 26.59 o 18 0 -12 579.48 582.76 41.32 o 20 0 -12 2487.94 2272.77 77.35 o 22 0 -12 79.98 37.81 30.69 o 24 0 -12 357.42 280.99 31.47 o 26 0 -12 360.30 264.89 43.44 o 30 0 -12 634.33 561.57 49.80 o 32 0 -12 278.21 193.90 48.74 o -21 1 -12 124.58 149.41 41.11 o -19 1 -12 11.04 0.26 42.76 o -17 1 -12 6.50 -14.67 38.62 o -15 1 -12 150.25 137.07 37.26 o -13 1 -12 10.73 -1.49 34.54 o -11 1 -12 141.17 110.25 33.18 o -9 1 -12 223.10 207.60 32.43 o -7 1 -12 122.67 117.92 31.03 o -5 1 -12 3.86 -1.41 28.44 o -3 1 -12 70.54 60.57 27.69 o -1 1 -12 8.44 -4.24 27.69 o 1 1 -12 670.50 614.04 63.57 o 3 1 -12 63.03 56.40 25.65 o 5 1 -12 210.63 161.53 24.95 o 7 1 -12 48.43 43.93 26.94 o 9 1 -12 254.63 234.17 28.03 o 11 1 -12 391.76 458.95 23.55 o 13 1 -12 446.90 432.74 20.65 o 15 1 -12 47.96 30.23 19.46 o 17 1 -12 1291.94 1147.04 31.10 o 19 1 -12 9.03 -5.54 19.18 o 21 1 -12 190.87 185.05 23.84 o 23 1 -12 66.21 49.10 24.69 o 25 1 -12 93.17 76.66 24.87 o 27 1 -12 263.04 195.06 27.90 o 29 1 -12 29.99 14.97 34.08 o 31 1 -12 78.29 76.79 36.62 o 33 1 -12 32.74 6.36 35.21 o -18 2 -12 0.00 58.37 40.51 o -16 2 -12 33.63 55.64 44.81 o -14 2 -12 85.08 95.32 42.46 o -12 2 -12 224.19 225.05 39.45 o -10 2 -12 388.67 368.26 55.10 o -8 2 -12 41.61 30.77 33.59 o -6 2 -12 4.92 0.83 30.80 o -4 2 -12 21.35 3.18 29.52 o -2 2 -12 80.07 86.24 30.01 o 0 2 -12 371.54 314.10 31.26 o 2 2 -12 269.30 245.35 31.79 o 4 2 -12 574.33 542.76 32.43 o 6 2 -12 13.96 5.91 28.35 o 8 2 -12 51.60 30.33 23.14 o 10 2 -12 714.64 737.13 38.67 o 12 2 -12 19.89 27.66 19.45 o 14 2 -12 24.59 40.48 24.60 o 16 2 -12 243.97 204.57 26.37 o 18 2 -12 423.49 363.01 26.49 o 20 2 -12 12.37 14.14 24.64 o 22 2 -12 120.41 105.04 26.69 o 24 2 -12 331.35 301.83 28.58 o 26 2 -12 112.16 66.97 28.49 o 28 2 -12 39.51 20.64 27.53 o -11 3 -12 65.12 96.30 45.89 o -9 3 -12 133.52 195.34 50.86 o -7 3 -12 500.29 427.93 68.87 o -5 3 -12 18.94 -0.30 37.10 o -3 3 -12 0.76 6.35 37.39 o -1 3 -12 111.33 104.78 35.87 o 1 3 -12 855.50 725.24 143.57 o 3 3 -12 1072.08 947.41 92.71 o 5 3 -12 75.77 101.32 31.31 o 7 3 -12 248.66 230.03 32.28 o 9 3 -12 76.61 54.06 26.81 o 11 3 -12 115.90 107.37 26.49 o 13 3 -12 106.12 88.82 28.43 o 15 3 -12 39.95 46.93 28.02 o 17 3 -12 172.83 111.59 27.76 o 19 3 -12 7.16 14.37 28.41 o 21 3 -12 327.88 287.92 31.41 o 23 3 -12 156.39 89.37 32.08 o -25 1 -11 15.97 39.66 34.72 o -23 1 -11 304.64 256.96 36.63 o -21 1 -11 127.68 101.60 33.18 o -19 1 -11 100.02 57.64 35.11 o -17 1 -11 56.85 5.38 32.28 o -15 1 -11 8.69 -2.78 30.76 o -13 1 -11 12.51 -11.45 29.42 o -11 1 -11 566.44 562.84 34.44 o -9 1 -11 234.16 232.98 27.60 o -7 1 -11 293.76 273.82 26.85 o -5 1 -11 308.61 326.91 26.53 o -3 1 -11 941.37 810.32 36.29 o -1 1 -11 5.16 2.83 23.59 o 1 1 -11 37.00 28.02 23.59 o 3 1 -11 21.50 9.71 23.19 o 5 1 -11 310.68 257.00 23.84 o 7 1 -11 2206.46 1962.46 50.18 o 9 1 -11 2271.67 2289.72 81.59 o 11 1 -11 36.67 49.67 17.45 o 13 1 -11 789.56 852.04 28.14 o 15 1 -11 2.45 8.28 16.52 o 17 1 -11 512.59 463.64 26.28 o 19 1 -11 137.14 137.49 17.59 o 21 1 -11 34.31 4.55 21.00 o 23 1 -11 8.66 1.76 22.52 o 25 1 -11 153.72 134.69 24.20 o 27 1 -11 273.35 220.44 25.21 o 29 1 -11 15.70 15.72 32.19 o 31 1 -11 5.69 11.03 34.03 o 33 1 -11 26.06 33.51 33.28 o 35 1 -11 382.21 271.02 35.75 o -22 2 -11 693.15 663.49 50.40 o -20 2 -11 35.01 20.18 34.48 o -18 2 -11 521.20 467.53 35.90 o -16 2 -11 19.94 11.55 36.90 o -14 2 -11 381.58 355.97 56.16 o -12 2 -11 66.15 92.36 33.59 o -10 2 -11 175.84 128.08 31.98 o -8 2 -11 30.09 34.34 30.28 o -6 2 -11 286.01 267.28 30.28 o -4 2 -11 85.99 99.98 28.03 o -2 2 -11 80.79 72.51 26.40 o 0 2 -11 975.11 889.59 37.86 o 2 2 -11 237.59 237.22 26.40 o 4 2 -11 149.39 121.98 25.65 o 6 2 -11 530.00 508.14 52.45 o 8 2 -11 1417.36 1242.22 71.33 o 10 2 -11 1199.68 1184.04 30.86 o 12 2 -11 617.02 575.62 26.15 o 14 2 -11 626.38 618.45 43.38 o 16 2 -11 281.39 239.79 22.71 o 18 2 -11 126.71 139.73 22.62 o 20 2 -11 244.55 221.11 22.97 o 22 2 -11 46.74 49.54 23.00 o 24 2 -11 278.92 201.47 25.95 o 26 2 -11 18.29 11.83 24.64 o 28 2 -11 545.03 431.29 27.86 o 30 2 -11 53.34 23.59 27.29 o 32 2 -11 72.53 39.41 34.08 o -17 3 -11 217.35 216.21 36.69 o -15 3 -11 39.59 74.93 60.87 o -13 3 -11 169.75 168.38 33.85 o -11 3 -11 0.94 -9.52 37.82 o -9 3 -11 6.79 -10.17 37.03 o -7 3 -11 246.03 220.57 37.08 o -5 3 -11 2.92 13.65 34.60 o -3 3 -11 14.20 36.89 30.28 o -1 3 -11 2.26 8.99 31.03 o 1 3 -11 311.60 254.89 33.18 o 3 3 -11 181.13 162.37 31.36 o 5 3 -11 1.80 -0.33 29.72 o 7 3 -11 27.76 22.80 27.49 o 9 3 -11 25.24 5.15 23.86 o 11 3 -11 24.76 11.71 23.20 o 13 3 -11 214.89 143.72 24.59 o 15 3 -11 192.53 146.41 24.92 o 17 3 -11 22.60 13.86 26.42 o 19 3 -11 46.26 40.53 26.29 o 21 3 -11 28.70 2.60 27.14 o 23 3 -11 28.34 21.54 29.89 o 25 3 -11 468.12 363.68 32.58 o 27 3 -11 36.18 4.46 31.73 o -6 4 -11 280.64 328.53 50.32 o -4 4 -11 595.00 559.35 114.96 o -2 4 -11 6.53 -3.65 39.00 o 0 4 -11 75.09 47.81 37.81 o 2 4 -11 23.61 13.71 36.04 o 4 4 -11 23.97 26.79 36.66 o 6 4 -11 60.34 45.12 29.72 o 8 4 -11 8.11 18.70 28.80 o 10 4 -11 264.75 238.56 30.71 o 12 4 -11 406.91 345.84 31.37 o 14 4 -11 161.04 128.76 30.06 o 16 4 -11 154.14 108.21 29.51 o -30 0 -10 68.79 10.60 66.75 o -28 0 -10 211.93 223.46 48.27 o -26 0 -10 173.32 181.06 44.01 o -24 0 -10 4584.33 4368.76 190.19 o -22 0 -10 2767.96 2663.43 154.17 o -20 0 -10 1221.59 1021.42 62.51 o -18 0 -10 135.60 113.37 40.26 o -16 0 -10 494.90 404.75 41.32 o -14 0 -10 560.59 505.41 41.32 o -12 0 -10 338.13 308.33 34.97 o -10 0 -10 107.82 104.90 30.73 o -8 0 -10 218.86 198.14 29.67 o -6 0 -10 9.50 5.30 26.49 o -4 0 -10 556.28 623.03 37.08 o -2 0 -10 42.40 21.19 29.67 o 0 0 -10 43.85 73.11 29.67 o 2 0 -10 8.32 15.89 28.61 o 6 0 -10 164.82 187.54 32.85 o 8 0 -10 55.21 24.37 31.79 o 10 0 -10 8.15 6.36 29.67 o 12 0 -10 311.74 301.85 21.34 o 14 0 -10 2885.98 2593.96 139.86 o 16 0 -10 9961.95 9624.21 167.01 o 18 0 -10 150.71 171.22 21.34 o 20 0 -10 5768.47 5643.91 100.29 o 22 0 -10 713.31 747.46 28.66 o 24 0 -10 212.77 209.79 37.08 o 26 0 -10 370.65 339.06 39.20 o 28 0 -10 86.44 74.17 33.91 o 30 0 -10 61.42 59.34 39.20 o 32 0 -10 213.07 110.19 44.50 o 34 0 -10 83.76 47.68 50.86 o 36 0 -10 39.36 8.48 51.92 o 38 0 -10 20.20 60.40 54.04 o -29 1 -10 434.54 429.98 39.25 o -27 1 -10 23.73 64.79 44.40 o -25 1 -10 6.24 13.20 30.02 o -23 1 -10 270.01 251.63 31.66 o -21 1 -10 35.88 24.08 30.25 o -19 1 -10 370.39 346.63 33.72 o -17 1 -10 273.53 256.96 30.34 o -15 1 -10 1902.74 1878.46 52.43 o -13 1 -10 136.24 130.45 25.84 o -11 1 -10 279.92 229.19 24.69 o -9 1 -10 349.57 263.11 23.52 o -7 1 -10 141.59 117.48 21.57 o -5 1 -10 16.90 15.45 21.26 o -3 1 -10 12.72 13.96 20.94 o -1 1 -10 136.41 134.23 20.51 o 1 1 -10 44.73 39.55 19.44 o 3 1 -10 123.15 123.82 20.94 o 5 1 -10 210.95 183.68 21.34 o 7 1 -10 344.10 392.54 40.26 o 9 1 -10 374.49 370.49 22.77 o 11 1 -10 66.02 79.06 15.21 o 13 1 -10 956.50 1008.24 37.32 o 15 1 -10 50.50 40.36 15.12 o 17 1 -10 300.78 321.11 16.82 o 19 1 -10 10.08 12.48 18.36 o 21 1 -10 22.88 32.55 19.56 o 23 1 -10 1758.54 1614.03 37.09 o 25 1 -10 64.92 63.83 21.58 o 27 1 -10 257.10 206.79 22.80 o 29 1 -10 134.87 124.04 30.34 o 31 1 -10 3.25 -1.63 30.61 o 33 1 -10 221.36 187.25 31.98 o 35 1 -10 93.30 41.71 32.11 o 37 1 -10 20.87 -19.23 35.30 o -26 2 -10 122.91 137.33 57.22 o -24 2 -10 351.60 337.68 44.55 o -22 2 -10 22.09 25.22 31.84 o -20 2 -10 519.56 485.12 30.90 o -18 2 -10 6.11 -1.67 27.74 o -16 2 -10 430.77 382.45 32.43 o -14 2 -10 37.52 30.94 29.52 o -12 2 -10 24.31 9.56 28.00 o -10 2 -10 67.03 47.80 27.45 o -8 2 -10 470.05 431.12 28.78 o -6 2 -10 21.43 10.24 24.27 o -4 2 -10 296.34 281.87 25.44 o -2 2 -10 309.42 268.81 31.79 o 0 2 -10 41.78 32.90 22.77 o 2 2 -10 2.12 -2.29 22.62 o 4 2 -10 63.69 50.17 22.14 o 6 2 -10 309.80 309.54 24.13 o 8 2 -10 49.53 37.13 16.49 o 10 2 -10 125.08 141.01 16.51 o 12 2 -10 98.29 76.47 19.52 o 14 2 -10 304.69 245.10 21.29 o 16 2 -10 456.07 446.20 22.15 o 18 2 -10 76.96 60.37 19.96 o 20 2 -10 159.41 137.80 20.57 o 22 2 -10 231.79 194.42 22.34 o 24 2 -10 105.41 97.29 23.54 o 26 2 -10 108.78 103.65 24.02 o 28 2 -10 24.34 -8.85 23.75 o 30 2 -10 231.90 168.40 31.78 o 32 2 -10 28.96 13.18 35.94 o 34 2 -10 32.09 70.67 38.58 o -21 3 -10 272.24 342.33 48.68 o -19 3 -10 716.65 753.21 37.18 o -17 3 -10 10.34 36.08 32.57 o -15 3 -10 463.89 422.89 33.74 o -13 3 -10 265.27 325.15 30.79 o -11 3 -10 676.83 677.56 31.36 o -9 3 -10 108.53 92.50 33.59 o -7 3 -10 231.13 191.03 36.56 o -5 3 -10 1.35 -3.35 29.19 o -3 3 -10 11.09 8.98 28.97 o -1 3 -10 214.69 233.87 30.55 o 1 3 -10 479.77 413.28 32.48 o 3 3 -10 357.19 303.84 29.67 o 5 3 -10 15.12 3.19 25.09 o 7 3 -10 15.45 1.08 24.34 o 9 3 -10 0.81 -4.97 20.74 o 11 3 -10 181.09 133.91 22.15 o 13 3 -10 294.17 272.26 28.48 o 15 3 -10 5.72 1.74 23.54 o 17 3 -10 24.30 17.36 24.06 o 19 3 -10 701.38 559.19 53.38 o 21 3 -10 151.00 149.43 26.28 o 23 3 -10 542.26 442.18 41.04 o 25 3 -10 318.31 254.09 29.16 o 27 3 -10 31.50 10.07 28.66 o 29 3 -10 92.19 66.57 29.68 o 31 3 -10 279.45 262.43 38.68 o -12 4 -10 809.62 814.73 135.65 o -10 4 -10 19.88 15.99 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