#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:20:14 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181005 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/85/2208525.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_2208525_Fobs loop_ _publ_author_name 'Lemmerer, Andreas' 'Billing, David G.' _publ_section_title ; p-Nitroaniline hydrobromide ; _journal_coeditor_code BT2035 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1562 _journal_page_last o1564 _journal_volume 62 _journal_year 2006 _space_group_IT_number 43 _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 20.6250 _cell_length_b 30.4080 _cell_length_c 5.0800 _exptl_crystal_F_000 1728.00 _reflns_d_resolution_high 0.8257 _cod_data_source_file bt2035Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2ag14_s in Fdd2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 555.13 _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' '-x+1/4, y+1/4, z+1/4' 'x+1/4, -y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x+1/4, y+3/4, z+3/4' 'x+1/4, -y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+3/4, y+1/4, z+3/4' 'x+3/4, -y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+3/4, y+3/4, z+1/4' 'x+3/4, -y+3/4, z+1/4' 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 -6 4583.66 4384.08 358.23 o 0 2 -6 1286.18 1029.26 199.64 o 2 2 -6 4121.47 4171.49 245.73 o 4 2 -6 97.91 -53.33 123.56 o 2 4 -6 3193.97 3343.56 213.57 o 4 4 -6 7368.10 6872.03 330.33 o 0 6 -6 4548.62 4402.35 360.86 o 2 6 -6 1173.75 1419.00 154.93 o 1 1 -5 7604.23 7209.33 312.29 o 3 1 -5 3294.82 3429.64 201.19 o 5 1 -5 2849.52 2784.59 156.51 o 7 1 -5 10439.28 10897.30 430.70 o 9 1 -5 4298.81 3792.28 214.52 o 11 1 -5 1187.60 1324.73 117.76 o 13 1 -5 1256.59 1022.73 145.29 o 1 3 -5 1990.95 2182.60 153.73 o 3 3 -5 6825.00 7263.33 316.00 o 5 3 -5 11736.70 11844.90 460.48 o 7 3 -5 5003.72 4964.03 217.87 o 9 3 -5 1412.62 1513.06 123.50 o 11 3 -5 4342.97 4429.21 231.02 o 13 3 -5 4323.87 4220.70 204.19 o 1 5 -5 6822.03 6496.70 293.38 o 3 5 -5 106.83 7.73 81.49 o 5 5 -5 1334.00 1422.22 133.87 o 7 5 -5 3656.19 3445.81 181.01 o 9 5 -5 5360.20 5528.19 234.24 o 11 5 -5 711.64 580.03 118.07 o 13 5 -5 1333.49 1364.85 128.91 o 1 7 -5 11592.61 11469.96 454.36 o 3 7 -5 9363.65 9442.65 382.34 o 5 7 -5 4954.35 5129.46 251.13 o 7 7 -5 2642.96 2719.07 174.51 o 9 7 -5 3286.43 3741.08 289.56 o 11 7 -5 4698.17 4816.95 225.23 o 13 7 -5 3316.79 3282.01 186.78 o 1 9 -5 3118.88 2904.40 183.96 o 3 9 -5 5796.69 5783.92 228.41 o 5 9 -5 7191.75 7380.61 314.47 o 7 9 -5 2059.85 2077.19 155.85 o 9 9 -5 3345.97 3238.46 178.25 o 11 9 -5 4083.71 4165.06 210.78 o 13 9 -5 2299.78 2185.10 158.48 o 1 11 -5 2229.70 2398.49 127.73 o 3 11 -5 3449.94 3534.29 177.68 o 5 11 -5 1311.03 1440.81 113.12 o 7 11 -5 5115.38 4959.61 251.15 o 9 11 -5 3545.32 3251.19 229.79 o 11 11 -5 243.92 148.01 110.07 o 1 13 -5 180.78 252.56 90.44 o 3 13 -5 9050.00 9719.10 337.12 o 5 13 -5 7225.41 7527.34 331.06 o 7 13 -5 604.60 719.92 105.06 o 9 13 -5 30.11 -35.60 111.66 o 11 13 -5 5460.89 5910.35 260.56 o 1 15 -5 4822.00 5309.86 594.69 o 3 15 -5 1747.90 1955.45 193.23 o 5 15 -5 1175.79 1481.48 124.79 o 7 15 -5 3948.51 4300.67 202.11 o 9 15 -5 4007.64 3985.64 205.68 o 1 17 -5 6105.75 6028.43 454.84 o 3 17 -5 1259.49 1436.97 165.91 o 5 17 -5 3012.13 3321.18 183.92 o 7 17 -5 2483.97 2489.56 159.61 o 1 19 -5 1946.51 1885.05 354.18 o 3 19 -5 3740.87 4302.22 426.37 o 5 19 -5 1465.40 1732.80 146.12 o 1 21 -5 3423.94 3169.10 313.76 o 3 21 -5 795.90 727.50 280.33 o 0 0 -4 73306.14 73506.52 3550.06 o 4 0 -4 431.98 498.86 115.31 o 8 0 -4 32745.31 32930.21 1635.35 o 12 0 -4 2689.76 2454.20 184.27 o 16 0 -4 12968.38 12525.16 660.95 o 2 2 -4 1907.79 1910.20 96.60 o 4 2 -4 29100.24 28418.17 891.76 o 6 2 -4 3258.82 3275.85 176.08 o 8 2 -4 125.22 -26.54 86.09 o 10 2 -4 172.72 203.98 79.70 o 12 2 -4 24445.95 22061.70 636.24 o 14 2 -4 169.28 72.00 84.65 o 16 2 -4 280.23 277.23 124.51 o 18 2 -4 1307.92 1345.76 141.80 o 0 4 -4 26601.28 25682.05 864.39 o 2 4 -4 9810.14 9836.50 249.80 o 4 4 -4 789.96 806.25 81.91 o 6 4 -4 12190.82 12596.03 471.92 o 8 4 -4 15510.33 15383.29 500.56 o 10 4 -4 10103.41 9990.27 349.38 o 12 4 -4 278.71 293.69 94.99 o 14 4 -4 3284.50 3308.41 171.72 o 16 4 -4 5882.25 5777.02 241.56 o 18 4 -4 2205.10 1985.70 162.73 o 2 6 -4 24712.88 23905.99 668.64 o 4 6 -4 6759.75 6764.68 221.42 o 6 6 -4 18944.47 18541.88 600.07 o 8 6 -4 168.15 75.35 74.14 o 10 6 -4 14392.57 14641.88 538.44 o 12 6 -4 3406.26 3557.89 198.05 o 14 6 -4 9175.73 8862.27 322.97 o 16 6 -4 52.21 185.14 95.83 o 18 6 -4 3522.14 3793.33 238.24 o 0 8 -4 5776.99 5108.23 498.36 o 2 8 -4 7450.32 7244.58 234.89 o 4 8 -4 1273.76 1431.20 86.79 o 6 8 -4 10817.67 10887.81 305.08 o 8 8 -4 508.15 443.36 82.72 o 10 8 -4 11645.04 11358.14 435.48 o 12 8 -4 29.67 142.70 140.59 o 14 8 -4 5197.39 5025.15 218.75 o 16 8 -4 259.51 140.86 98.88 o 18 8 -4 3634.18 3939.25 203.69 o 2 10 -4 21314.43 20952.71 868.99 o 4 10 -4 11135.54 10841.61 305.97 o 6 10 -4 19345.38 19481.97 552.68 o 8 10 -4 805.17 659.65 106.52 o 10 10 -4 9922.89 10026.67 355.66 o 12 10 -4 2785.11 2736.42 177.49 o 14 10 -4 6004.94 6733.79 269.13 o 16 10 -4 133.47 33.82 100.18 o 0 12 -4 18463.98 17962.95 1339.15 o 2 12 -4 14152.29 14475.11 524.45 o 4 12 -4 2828.83 3020.53 152.04 o 6 12 -4 8903.83 9127.89 289.97 o 8 12 -4 6962.80 6937.61 276.59 o 10 12 -4 8082.04 8777.46 284.76 o 12 12 -4 309.32 305.55 111.28 o 14 12 -4 4905.67 5064.61 209.33 o 16 12 -4 5219.44 4983.65 237.84 o 2 14 -4 588.56 696.04 129.60 o 4 14 -4 17350.44 16677.52 719.36 o 6 14 -4 675.64 742.29 85.88 o 8 14 -4 43.56 -7.09 73.83 o 10 14 -4 1357.37 1421.36 115.13 o 12 14 -4 9649.56 9916.91 363.06 o 14 14 -4 563.27 739.23 116.97 o 16 14 -4 250.35 410.85 106.68 o 0 16 -4 26004.73 25542.44 1242.39 o 2 16 -4 1556.69 1554.31 146.40 o 4 16 -4 861.67 946.98 201.62 o 6 16 -4 1148.52 1242.35 120.67 o 8 16 -4 22386.29 22935.96 651.06 o 10 16 -4 659.35 598.94 93.38 o 12 16 -4 206.51 78.71 88.84 o 14 16 -4 418.23 427.17 115.17 o 2 18 -4 171.69 152.01 109.48 o 4 18 -4 17987.45 18581.51 835.06 o 6 18 -4 391.81 76.69 97.43 o 8 18 -4 909.90 872.66 101.82 o 10 18 -4 66.88 56.58 89.78 o 12 18 -4 8653.77 9030.30 305.79 o 14 18 -4 923.31 858.04 130.52 o 0 20 -4 5428.37 5828.54 612.64 o 2 20 -4 7052.42 6835.05 472.53 o 4 20 -4 307.82 40.29 113.71 o 6 20 -4 7645.11 7391.17 368.11 o 8 20 -4 6423.68 6582.89 297.25 o 10 20 -4 3539.18 3796.36 206.52 o 12 20 -4 130.97 108.55 101.51 o 2 22 -4 3409.70 3703.42 323.31 o 4 22 -4 5430.70 5611.64 421.50 o 6 22 -4 4888.76 5498.53 312.99 o 8 22 -4 144.43 253.76 142.72 o 10 22 -4 1194.94 1314.64 129.95 o 0 24 -4 641.24 504.55 273.11 o 2 24 -4 6098.28 6560.29 444.32 o 4 24 -4 105.10 -174.37 174.37 o 6 24 -4 3409.39 3891.98 986.00 o 8 24 -4 386.06 595.87 168.84 o 2 26 -4 3412.49 3929.03 340.33 o 4 26 -4 767.55 514.54 217.57 o 6 26 -4 3046.09 3228.72 331.20 o 1 1 -3 13972.84 13384.57 328.38 o 3 1 -3 14954.60 14297.74 371.66 o 5 1 -3 25684.17 26430.89 902.90 o 7 1 -3 26253.73 25762.51 903.17 o 9 1 -3 16306.87 16740.67 533.93 o 11 1 -3 5742.67 5549.89 197.98 o 13 1 -3 7065.27 6823.75 232.46 o 15 1 -3 10409.30 10170.88 319.59 o 17 1 -3 6301.11 6425.60 249.74 o 19 1 -3 1902.75 2049.54 152.77 o 21 1 -3 2210.36 2302.10 173.39 o 1 3 -3 18945.27 19874.70 511.95 o 3 3 -3 48966.45 49250.92 1340.63 o 5 3 -3 30068.05 29958.78 1058.55 o 7 3 -3 5194.20 5664.26 239.63 o 9 3 -3 7036.37 6842.04 248.79 o 11 3 -3 24272.11 23280.71 657.94 o 13 3 -3 17331.28 16288.45 475.78 o 15 3 -3 1124.35 1056.31 100.23 o 17 3 -3 4847.18 4501.60 199.85 o 19 3 -3 4932.13 4686.08 234.16 o 21 3 -3 4549.07 4831.86 250.10 o 1 5 -3 34540.07 34859.02 1192.22 o 3 5 -3 5506.59 5440.87 172.89 o 5 5 -3 7070.62 7059.34 235.67 o 7 5 -3 21494.98 21023.61 664.49 o 9 5 -3 17115.94 16597.63 530.98 o 11 5 -3 1042.96 1169.99 88.23 o 13 5 -3 1552.54 1773.67 114.45 o 15 5 -3 9731.89 9126.28 318.78 o 17 5 -3 9451.19 9138.67 325.76 o 19 5 -3 681.66 819.82 109.71 o 21 5 -3 295.79 437.21 126.11 o 1 7 -3 6202.13 5996.97 251.42 o 3 7 -3 32692.48 32199.98 1113.87 o 5 7 -3 25845.44 25496.97 654.12 o 7 7 -3 15107.42 14819.96 421.68 o 9 7 -3 2080.42 1975.07 116.60 o 11 7 -3 11338.63 11558.51 435.24 o 13 7 -3 7157.02 6956.93 258.48 o 15 7 -3 6769.87 6493.71 248.62 o 17 7 -3 4865.37 4660.29 206.26 o 19 7 -3 4872.33 4988.12 223.91 o 21 7 -3 988.02 970.05 126.30 o 1 9 -3 14999.77 14880.91 525.54 o 3 9 -3 31644.40 30171.88 932.10 o 5 9 -3 27969.06 28936.15 733.33 o 7 9 -3 8511.10 8726.78 245.53 o 9 9 -3 12158.73 11556.54 373.53 o 11 9 -3 20325.10 19361.90 690.14 o 13 9 -3 14396.80 15541.36 501.82 o 15 9 -3 13956.14 13328.14 442.99 o 17 9 -3 2939.21 3030.69 166.60 o 19 9 -3 4900.32 4737.67 220.46 o 1 11 -3 17301.35 16883.45 533.01 o 3 11 -3 3658.21 3740.04 185.62 o 5 11 -3 2420.65 2728.14 141.16 o 7 11 -3 6622.82 6549.87 214.12 o 9 11 -3 20677.72 20248.94 578.92 o 11 11 -3 1738.02 1993.49 217.54 o 13 11 -3 4423.20 4314.00 192.71 o 15 11 -3 3725.08 3830.26 186.10 o 17 11 -3 2261.40 2502.73 151.86 o 19 11 -3 646.82 430.14 125.89 o 1 13 -3 8970.84 8863.38 264.05 o 3 13 -3 16549.99 16102.71 582.51 o 5 13 -3 28960.56 27583.49 848.00 o 7 13 -3 7429.61 7133.33 291.98 o 9 13 -3 20331.83 20057.53 570.01 o 11 13 -3 15106.03 15150.33 441.54 o 13 13 -3 7488.10 7722.21 280.94 o 15 13 -3 3477.13 3362.09 174.84 o 17 13 -3 1342.26 1744.07 136.38 o 19 13 -3 7932.60 7935.39 352.92 o 1 15 -3 17354.33 17285.00 477.27 o 3 15 -3 6536.99 6464.40 234.86 o 5 15 -3 5576.77 5581.77 238.79 o 7 15 -3 28062.83 27287.21 923.22 o 9 15 -3 8319.68 8900.61 280.01 o 11 15 -3 385.27 449.75 80.19 o 13 15 -3 2787.46 2917.11 143.86 o 15 15 -3 3427.85 3652.89 169.58 o 17 15 -3 6760.08 6761.48 314.32 o 19 15 -3 969.46 1078.67 154.64 o 1 17 -3 18110.22 17487.78 539.92 o 3 17 -3 4366.89 4423.75 216.03 o 5 17 -3 5174.59 4979.44 240.17 o 7 17 -3 11936.26 11780.96 440.18 o 9 17 -3 4024.74 4075.35 203.98 o 11 17 -3 3197.61 3377.83 160.76 o 13 17 -3 2279.88 2386.99 129.85 o 15 17 -3 4071.36 4175.06 200.97 o 17 17 -3 2564.32 2779.18 257.79 o 1 19 -3 4089.28 4208.06 199.64 o 3 19 -3 13706.43 13889.22 501.26 o 5 19 -3 9473.71 9773.43 386.09 o 7 19 -3 2343.75 2410.83 152.10 o 9 19 -3 2749.60 2820.86 171.61 o 11 19 -3 11187.39 11546.45 363.55 o 13 19 -3 13443.13 13536.12 419.04 o 15 19 -3 1909.25 1985.56 146.20 o 17 19 -3 1156.96 1340.56 169.12 o 1 21 -3 12068.03 11379.61 502.69 o 3 21 -3 1651.14 1648.51 123.94 o 5 21 -3 964.96 942.53 111.25 o 7 21 -3 5692.65 6003.93 264.22 o 9 21 -3 7467.37 7412.56 317.05 o 11 21 -3 1550.23 1437.07 117.34 o 13 21 -3 380.27 366.00 111.22 o 15 21 -3 4143.50 4593.93 225.20 o 1 23 -3 2753.14 3088.45 393.16 o 3 23 -3 10412.82 10065.66 460.69 o 5 23 -3 5223.95 5113.92 243.28 o 7 23 -3 3283.11 3193.91 197.07 o 9 23 -3 3607.71 3705.69 216.28 o 11 23 -3 6013.21 6593.05 358.42 o 13 23 -3 2994.04 3441.56 191.86 o 15 23 -3 1765.30 1747.23 151.03 o 1 25 -3 5618.44 5452.17 403.29 o 3 25 -3 1827.01 2125.80 186.68 o 5 25 -3 3686.87 3763.13 256.44 o 7 25 -3 3282.57 3378.16 208.81 o 9 25 -3 3213.24 3554.23 242.62 o 11 25 -3 2601.05 2489.40 222.40 o 13 25 -3 269.75 164.37 121.85 o 1 27 -3 5554.78 5480.91 414.68 o 3 27 -3 2941.51 2597.47 268.41 o 5 27 -3 1867.10 2075.79 198.95 o 7 27 -3 4427.63 4278.46 366.06 o 9 27 -3 3416.35 3417.99 277.81 o 11 27 -3 571.58 688.38 196.68 o 1 29 -3 1131.43 1060.59 222.14 o 3 29 -3 2605.77 2427.82 287.63 o 5 29 -3 2629.20 2484.27 286.40 o 7 29 -3 733.82 548.80 204.28 o 9 29 -3 1230.60 1298.21 249.67 o 1 31 -3 3429.94 2956.43 318.33 o 3 31 -3 791.90 706.29 325.92 o 5 31 -3 1159.55 1737.26 400.59 o 2 0 -2 121222.80 126042.98 6039.57 o 6 0 -2 136145.17 141452.50 7018.59 o 10 0 -2 27868.11 25793.19 1212.88 o 14 0 -2 30606.79 29906.34 1178.04 o 18 0 -2 13531.95 13741.91 745.39 o 22 0 -2 7374.38 8085.49 643.79 o 0 2 -2 34260.08 36489.97 1788.17 o 2 2 -2 72742.11 74595.59 1990.79 o 4 2 -2 2892.37 3254.06 121.96 o 6 2 -2 20680.43 20366.45 620.64 o 8 2 -2 20572.57 20538.35 635.60 o 10 2 -2 23890.53 22348.87 625.91 o 12 2 -2 212.05 107.54 53.85 o 14 2 -2 20841.37 20328.15 577.08 o 16 2 -2 3347.69 3267.80 166.47 o 18 2 -2 10197.68 10471.43 358.22 o 20 2 -2 256.57 149.85 100.95 o 22 2 -2 5589.04 5952.31 418.26 o 2 4 -2 56185.30 56562.63 1722.03 o 4 4 -2 33120.70 31944.52 951.05 o 6 4 -2 11636.03 11520.22 324.67 o 8 4 -2 975.33 900.95 69.32 o 10 4 -2 46104.18 46133.59 1373.64 o 12 4 -2 29612.78 29342.86 891.27 o 14 4 -2 11710.56 11427.24 344.08 o 16 4 -2 262.65 282.48 77.56 o 18 4 -2 1095.82 1347.14 110.27 o 20 4 -2 12850.22 13724.31 459.02 o 22 4 -2 2194.10 2182.69 263.91 o 0 6 -2 123651.93 125417.62 8049.31 o 2 6 -2 7376.13 7575.74 277.08 o 4 6 -2 1717.19 1922.51 106.11 o 6 6 -2 2130.04 2188.78 91.01 o 8 6 -2 131135.38 121835.61 3225.90 o 10 6 -2 27036.59 26781.99 750.83 o 12 6 -2 2373.72 2549.67 118.14 o 14 6 -2 5255.78 5215.05 205.35 o 16 6 -2 26969.98 27259.61 947.61 o 18 6 -2 8551.16 9236.79 325.75 o 20 6 -2 752.68 872.05 111.39 o 22 6 -2 1976.83 2084.37 168.02 o 2 8 -2 4703.59 5084.91 176.78 o 4 8 -2 103354.14 100459.37 3038.40 o 6 8 -2 987.07 1322.98 87.58 o 8 8 -2 662.61 627.07 68.14 o 10 8 -2 4268.58 4099.47 149.05 o 12 8 -2 29401.95 28058.94 943.84 o 14 8 -2 4649.35 4569.16 189.97 o 16 8 -2 454.23 552.86 84.89 o 18 8 -2 883.29 781.16 100.37 o 20 8 -2 12357.31 12486.66 426.52 o 22 8 -2 82.36 -113.13 113.13 o 0 10 -2 108570.28 109045.56 4108.87 o 2 10 -2 14389.16 14493.37 461.71 o 4 10 -2 1845.73 2200.08 130.19 o 6 10 -2 4757.69 4861.97 177.39 o 8 10 -2 61372.85 59287.04 1593.19 o 10 10 -2 3311.99 3104.92 141.87 o 12 10 -2 1577.93 1515.51 88.24 o 14 10 -2 7557.37 7237.28 262.65 o 16 10 -2 19834.80 19002.27 613.50 o 18 10 -2 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19 5 3468.45 3179.54 429.47 o 1 21 5 2754.71 2970.30 285.87 o 3 21 5 1186.58 1628.34 318.08 o