#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:35:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181259 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/37/2233762.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_2233762_Fobs loop_ _publ_author_name 'Haridharan, N.' 'Ramkumar, V.' 'Dhamodharan, R.' _publ_section_title ; N,N'-(1,4-Phenylene)bis(2-bromo-2-methylpropanamide) ; _journal_coeditor_code BV2195 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o811 _journal_volume 68 _journal_year 2012 _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 103.807 _cell_angle_gamma 90.000 _cell_length_a 13.8340 _cell_length_b 6.4746 _cell_length_c 9.4642 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.7609 _cod_data_source_file bv2195Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P2(1)/c R = 0.06' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.37 _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 2 0 0 18.51 33.98 9.92 o 3 0 0 2969.74 2747.30 52.68 o 4 0 0 5829.31 5447.00 96.35 o 5 0 0 12681.67 12594.45 221.82 o 6 0 0 3678.93 3550.16 66.50 o 7 0 0 162.86 145.59 25.97 o 8 0 0 291.76 338.71 32.63 o 9 0 0 1617.30 1722.80 59.68 o 10 0 0 3008.59 3424.77 98.86 o 11 0 0 1297.29 1434.97 68.37 o 12 0 0 254.38 307.48 59.49 o 13 0 0 105.02 -33.85 62.14 o 14 0 0 68.10 -1.77 73.59 o 15 0 0 215.49 431.15 175.95 o 16 0 0 126.77 59.65 173.24 o 17 0 0 26.06 -177.16 177.16 o 1 1 0 13098.03 12720.72 225.74 o 2 1 0 2372.13 2153.43 38.58 o 3 1 0 7879.18 7341.65 104.58 o 4 1 0 7898.46 7485.83 100.11 o 5 1 0 168.62 224.04 16.52 o 6 1 0 2615.33 2580.52 41.64 o 7 1 0 1720.13 1566.80 35.20 o 8 1 0 3466.98 3022.66 84.92 o 9 1 0 1777.52 1663.56 46.65 o 10 1 0 183.49 185.38 32.33 o 11 1 0 231.28 251.98 40.15 o 12 1 0 580.99 743.84 54.63 o 13 1 0 822.78 964.90 65.27 o 14 1 0 91.19 26.86 59.22 o 15 1 0 85.84 -69.68 83.88 o 16 1 0 30.09 3.06 127.60 o 17 1 0 50.40 -135.68 135.68 o 0 2 0 4413.48 3948.47 134.56 o 1 2 0 2057.69 1958.69 49.11 o 2 2 0 2115.90 2167.74 49.44 o 3 2 0 102.46 134.41 17.09 o 4 2 0 2548.02 2419.60 48.26 o 5 2 0 6923.41 6635.40 111.67 o 6 2 0 1449.18 1365.27 34.37 o 7 2 0 1128.25 1211.20 31.35 o 8 2 0 276.17 282.77 24.72 o 9 2 0 513.66 588.28 33.38 o 10 2 0 492.13 563.85 39.35 o 11 2 0 404.21 383.63 42.75 o 12 2 0 435.42 319.34 46.91 o 13 2 0 1.98 -9.67 51.55 o 14 2 0 62.29 -53.82 53.82 o 15 2 0 69.07 -13.17 224.07 o 16 2 0 174.83 -171.97 171.97 o 17 2 0 24.38 -46.81 211.87 o 1 3 0 474.58 469.96 30.27 o 2 3 0 1841.99 1819.21 52.87 o 3 3 0 3687.89 3557.28 77.98 o 4 3 0 496.06 563.79 29.07 o 5 3 0 1.50 -22.27 22.27 o 6 3 0 105.10 124.41 25.68 o 7 3 0 554.32 611.91 38.22 o 8 3 0 1815.63 1768.28 57.64 o 9 3 0 28.81 -10.11 35.04 o 10 3 0 4.95 -19.69 41.09 o 11 3 0 8.59 -28.31 41.11 o 12 3 0 71.75 69.77 50.10 o 13 3 0 98.79 154.15 61.95 o 14 3 0 48.31 -46.81 151.89 o 15 3 0 12.73 -48.99 150.21 o 16 3 0 14.57 -49.35 189.00 o 0 4 0 38.50 40.71 36.34 o 1 4 0 359.40 409.59 38.74 o 2 4 0 45.71 49.88 28.70 o 3 4 0 7.15 -2.04 28.69 o 4 4 0 133.73 140.56 34.01 o 5 4 0 53.69 40.39 29.00 o 6 4 0 3.05 -31.65 35.06 o 7 4 0 810.96 811.93 51.40 o 8 4 0 16.68 -24.60 45.05 o 9 4 0 116.69 91.73 51.31 o 10 4 0 20.64 36.94 44.07 o 11 4 0 61.35 94.00 61.90 o 12 4 0 47.74 60.05 65.77 o 13 4 0 6.20 104.69 100.06 o 14 4 0 15.17 -61.05 104.24 o 15 4 0 0.29 -105.83 307.84 o 1 5 0 4.03 -13.45 62.80 o 2 5 0 2.18 18.91 61.57 o 3 5 0 7.16 -43.71 60.55 o 4 5 0 79.86 43.26 65.26 o 5 5 0 115.88 180.91 51.50 o 6 5 0 98.90 39.16 46.68 o 7 5 0 55.31 27.12 54.05 o 8 5 0 10.11 -25.90 51.81 o 9 5 0 6.72 26.80 56.47 o 10 5 0 11.44 -65.99 65.99 o 11 5 0 24.90 -36.31 76.27 o 12 5 0 9.33 49.56 136.82 o 13 5 0 15.14 84.19 136.85 o 14 5 0 1.78 -176.92 203.94 o 0 6 0 3.73 19.16 104.22 o 1 6 0 35.77 81.76 76.81 o 2 6 0 15.93 -35.09 73.69 o 3 6 0 50.47 86.17 78.61 o 4 6 0 0.64 -41.08 76.66 o 5 6 0 35.77 14.01 56.89 o 6 6 0 29.88 -15.85 58.60 o 7 6 0 3.72 17.27 71.72 o 8 6 0 44.09 27.34 93.27 o 9 6 0 1.69 282.76 106.44 o 10 6 0 19.69 121.89 113.04 o 11 6 0 9.93 76.33 120.87 o 12 6 0 2.98 130.84 184.84 o 1 7 0 0.98 169.17 147.08 o 2 7 0 122.69 218.77 97.29 o 3 7 0 56.90 81.66 93.56 o 4 7 0 5.69 11.78 94.27 o 5 7 0 0.62 287.74 147.10 o 6 7 0 25.87 317.62 152.72 o 7 7 0 28.50 311.15 156.39 o -17 1 1 2.77 -130.50 130.50 o -16 1 1 28.54 -57.94 122.88 o -15 1 1 94.69 -34.93 113.90 o -14 1 1 2.27 -50.95 50.95 o -13 1 1 33.37 24.10 41.30 o -12 1 1 109.38 81.08 35.86 o -11 1 1 16.20 -1.29 33.36 o -10 1 1 39.86 -27.72 29.30 o -9 1 1 404.00 388.60 31.56 o -8 1 1 517.75 563.74 30.30 o -7 1 1 27.66 46.04 17.59 o -6 1 1 4279.10 4172.53 64.00 o -5 1 1 622.99 623.22 22.10 o -4 1 1 251.13 245.86 13.82 o -3 1 1 40.96 46.88 9.69 o -2 1 1 3044.42 2848.29 47.74 o -1 1 1 4.20 10.66 7.63 o 0 1 1 49.00 28.25 6.10 o 1 1 1 1673.51 1956.51 45.99 o 2 1 1 8696.85 8580.37 131.67 o 3 1 1 6.49 23.07 12.94 o 4 1 1 1761.28 1754.98 32.43 o 5 1 1 381.29 383.66 20.37 o 6 1 1 153.81 142.68 18.82 o 7 1 1 65.54 58.37 20.56 o 8 1 1 74.19 68.18 24.03 o 9 1 1 474.56 451.91 33.81 o 10 1 1 6.34 0.69 32.51 o 11 1 1 7.88 13.84 40.24 o 12 1 1 101.47 107.89 48.28 o 13 1 1 18.32 -8.77 55.55 o 14 1 1 12.70 -12.18 58.37 o 15 1 1 30.95 -68.02 91.18 o 16 1 1 6.49 -49.90 128.94 o -17 2 1 26.75 -78.60 104.13 o -16 2 1 25.22 -3.76 200.75 o -15 2 1 12.36 -80.56 81.36 o -14 2 1 2.19 -25.89 64.02 o -13 2 1 316.84 292.62 53.80 o -12 2 1 141.84 74.35 43.06 o -11 2 1 115.08 59.77 35.51 o -10 2 1 30.50 17.47 31.45 o -9 2 1 9.73 8.59 25.50 o -8 2 1 820.57 809.07 33.85 o -7 2 1 2299.68 2101.20 40.34 o -6 2 1 765.34 729.20 25.32 o -5 2 1 19.40 -2.53 15.48 o -4 2 1 39.04 80.75 15.48 o -3 2 1 2608.74 2089.86 48.32 o -2 2 1 8863.82 8487.34 150.78 o -1 2 1 1522.25 1483.54 36.79 o 0 2 1 15.61 -6.93 14.88 o 1 2 1 91.01 98.32 19.62 o 2 2 1 499.22 481.07 22.85 o 3 2 1 9064.46 8531.86 145.42 o 4 2 1 1444.80 1413.76 35.51 o 5 2 1 2.10 -7.14 17.76 o 6 2 1 45.49 51.25 19.80 o 7 2 1 671.14 731.32 30.80 o 8 2 1 1724.04 1681.60 39.62 o 9 2 1 404.63 486.20 34.78 o 10 2 1 78.89 30.39 36.66 o 11 2 1 20.28 3.60 38.55 o 12 2 1 4.33 -8.82 43.70 o 13 2 1 244.30 199.22 56.00 o 14 2 1 26.74 -12.60 61.37 o 15 2 1 21.04 0.13 125.62 o 16 2 1 9.22 -69.87 190.73 o -16 3 1 17.17 -143.12 171.31 o -15 3 1 73.51 87.44 110.22 o -14 3 1 209.53 269.46 111.02 o -13 3 1 124.78 21.87 57.50 o -12 3 1 83.61 44.05 44.95 o -11 3 1 183.25 170.71 40.00 o -10 3 1 1176.56 1167.74 49.32 o -9 3 1 845.75 888.55 42.26 o -8 3 1 201.39 215.56 29.82 o -7 3 1 293.17 323.92 29.66 o -6 3 1 494.64 534.42 29.37 o -5 3 1 1730.12 1545.95 46.18 o -4 3 1 2560.88 2195.33 56.26 o -3 3 1 2367.26 2164.81 54.49 o -2 3 1 259.44 304.88 27.68 o -1 3 1 1779.09 1619.26 97.43 o 0 3 1 5392.40 5132.27 103.10 o 1 3 1 1268.91 1049.05 40.04 o 2 3 1 1225.95 1087.53 49.04 o 3 3 1 37.72 63.25 21.88 o 4 3 1 1007.02 931.76 35.34 o 5 3 1 1045.38 1095.81 37.19 o 6 3 1 1112.39 1136.64 41.16 o 7 3 1 877.63 979.77 44.78 o 8 3 1 101.59 102.88 41.23 o 9 3 1 439.97 502.49 51.84 o 10 3 1 723.42 768.63 48.72 o 11 3 1 187.93 243.98 45.04 o 12 3 1 145.33 73.74 54.54 o 13 3 1 0.23 -74.74 74.74 o 14 3 1 40.76 66.58 116.56 o 15 3 1 51.92 -190.14 190.14 o -15 4 1 8.19 -39.02 189.30 o -14 4 1 52.18 97.47 108.67 o -13 4 1 325.50 319.06 90.04 o -12 4 1 266.15 255.35 73.22 o -11 4 1 143.77 31.50 58.94 o -10 4 1 29.33 15.29 43.75 o -9 4 1 433.75 435.91 49.26 o -8 4 1 1213.89 1278.94 60.80 o -7 4 1 658.74 679.04 44.20 o -6 4 1 664.55 769.67 58.93 o -5 4 1 53.54 34.00 35.51 o -4 4 1 394.87 403.80 45.23 o -3 4 1 2122.54 1985.27 69.19 o -2 4 1 1312.74 1158.60 70.15 o -1 4 1 2035.64 2011.28 55.29 o 0 4 1 338.49 371.92 32.74 o 1 4 1 692.24 820.78 44.21 o 2 4 1 1580.73 1558.45 55.88 o 3 4 1 2309.84 2074.33 65.84 o 4 4 1 574.69 565.92 36.91 o 5 4 1 217.69 250.40 39.01 o 6 4 1 372.65 420.78 60.01 o 7 4 1 96.13 107.28 45.69 o 8 4 1 685.75 828.08 61.69 o 9 4 1 391.53 474.91 54.57 o 10 4 1 196.86 165.54 54.72 o 11 4 1 14.01 33.05 57.82 o 12 4 1 125.71 5.09 119.16 o 13 4 1 152.15 153.70 96.44 o 14 4 1 68.49 17.31 193.28 o -14 5 1 65.51 136.21 307.39 o -13 5 1 0.51 129.01 133.18 o -12 5 1 9.64 -93.95 126.41 o -11 5 1 77.95 17.81 77.33 o -10 5 1 354.09 378.92 88.87 o -9 5 1 267.07 220.92 65.27 o -8 5 1 96.04 97.18 51.29 o -7 5 1 66.39 98.25 48.82 o -6 5 1 59.33 53.74 47.46 o -5 5 1 1806.49 1548.99 85.62 o -4 5 1 671.53 678.25 65.91 o -3 5 1 202.94 175.61 52.64 o -2 5 1 0.59 5.67 36.66 o -1 5 1 229.66 246.63 53.56 o 0 5 1 1555.62 1501.19 79.63 o 1 5 1 1679.25 1577.03 80.43 o 2 5 1 246.06 242.00 52.98 o 3 5 1 0.54 16.10 63.56 o 4 5 1 181.98 269.00 60.29 o 5 5 1 1337.24 1333.82 82.41 o 6 5 1 422.87 424.62 61.58 o 7 5 1 187.14 109.62 60.90 o 8 5 1 4.48 -59.15 84.33 o 9 5 1 16.02 -0.61 66.12 o 10 5 1 163.98 221.60 86.68 o 11 5 1 196.67 267.35 111.89 o 12 5 1 39.97 -165.93 165.93 o 13 5 1 6.37 58.44 185.39 o -12 6 1 30.36 155.03 131.40 o -11 6 1 88.68 253.91 125.56 o -10 6 1 8.34 73.16 111.83 o -9 6 1 38.06 5.47 110.22 o -8 6 1 191.97 202.07 245.29 o -7 6 1 146.33 239.07 99.97 o -6 6 1 241.01 283.38 74.94 o -5 6 1 37.77 246.16 85.56 o -4 6 1 336.09 420.26 89.17 o -3 6 1 164.42 187.09 56.89 o -2 6 1 496.02 481.78 75.38 o -1 6 1 245.00 250.92 81.24 o 0 6 1 36.29 119.94 78.38 o 1 6 1 124.86 57.93 74.27 o 2 6 1 169.53 222.61 223.79 o 3 6 1 109.93 107.77 80.25 o 4 6 1 467.10 462.33 99.33 o 5 6 1 115.16 115.45 70.18 o 6 6 1 8.48 93.37 72.34 o 7 6 1 129.42 165.02 92.12 o 8 6 1 202.91 282.60 162.19 o 9 6 1 39.59 366.11 112.54 o 10 6 1 44.37 520.15 167.85 o 11 6 1 3.26 413.98 176.07 o -9 7 1 8.65 279.82 173.94 o -8 7 1 5.08 281.56 159.31 o -7 7 1 0.27 226.38 155.13 o -6 7 1 46.61 77.44 148.19 o -5 7 1 203.85 167.71 177.57 o -4 7 1 38.61 76.99 75.42 o -3 7 1 1.75 204.65 136.82 o -2 7 1 0.15 144.24 136.41 o -1 7 1 27.32 157.38 91.85 o 0 7 1 145.92 304.30 95.34 o 1 7 1 50.44 126.99 92.43 o 2 7 1 29.49 101.17 94.38 o 3 7 1 7.01 145.99 97.16 o 4 7 1 0.48 -35.06 141.67 o 5 7 1 112.78 76.11 148.86 o -18 0 2 8.33 -117.72 122.60 o -17 0 2 8.27 -43.90 183.52 o -16 0 2 62.68 -119.98 174.62 o -15 0 2 383.51 533.07 183.54 o -14 0 2 472.10 482.64 171.00 o -13 0 2 955.04 993.77 78.19 o -12 0 2 376.17 397.01 58.97 o -11 0 2 294.93 354.60 54.54 o -10 0 2 3833.73 4049.88 97.14 o -9 0 2 3185.26 3045.33 86.49 o -8 0 2 202.40 208.37 27.46 o -7 0 2 0.23 -21.10 21.10 o -6 0 2 23.68 8.90 12.74 o -5 0 2 4261.56 3799.09 62.42 o -4 0 2 19871.04 20084.07 283.92 o -3 0 2 6061.55 6444.58 109.43 o -2 0 2 798.48 814.06 34.56 o -1 0 2 81.99 145.15 22.65 o 0 0 2 27346.02 29440.96 1965.32 o 1 0 2 7358.47 7327.73 191.36 o 2 0 2 10956.89 11268.96 386.76 o 3 0 2 49.05 46.09 35.80 o 4 0 2 17.76 14.78 22.40 o 5 0 2 2462.92 2089.51 64.65 o 6 0 2 7197.89 6390.06 214.02 o 7 0 2 2148.44 2046.13 65.12 o 8 0 2 295.03 335.27 36.86 o 9 0 2 212.34 231.52 37.91 o 10 0 2 149.24 159.90 44.50 o 11 0 2 1483.00 1455.44 74.48 o 12 0 2 498.13 406.94 59.53 o 13 0 2 1.31 -67.32 95.22 o 14 0 2 6.44 -101.82 101.82 o 15 0 2 10.94 -3.93 112.96 o -18 1 2 70.05 82.97 166.85 o -17 1 2 140.44 82.39 130.75 o -16 1 2 126.50 1.11 96.16 o -15 1 2 4.13 -34.26 79.05 o -14 1 2 10.65 -27.02 56.04 o -13 1 2 920.67 1072.29 56.86 o -12 1 2 1035.62 1094.65 57.99 o -11 1 2 1061.58 1075.25 68.68 o -10 1 2 526.60 593.12 34.74 o -9 1 2 583.96 619.95 30.88 o -8 1 2 3267.71 3195.23 50.15 o -7 1 2 3385.14 3245.19 45.64 o -6 1 2 5349.53 5211.63 68.58 o -5 1 2 2730.87 2710.73 38.05 o -4 1 2 2306.37 2243.58 34.13 o -3 1 2 5391.93 5526.25 105.72 o -2 1 2 7120.71 7254.26 171.70 o -1 1 2 10006.63 10367.75 371.73 o 0 1 2 5957.89 6454.46 160.49 o 1 1 2 3589.62 3822.29 90.31 o 2 1 2 1582.98 1547.08 32.92 o 3 1 2 9100.85 8778.87 167.62 o 4 1 2 2040.42 1915.11 42.16 o 5 1 2 1855.53 1755.67 55.06 o 6 1 2 29.31 45.55 22.61 o 7 1 2 633.60 667.81 30.80 o 8 1 2 1651.62 1665.30 53.58 o 9 1 2 848.30 848.18 41.60 o 10 1 2 588.42 591.92 46.73 o 11 1 2 102.98 89.34 41.15 o 12 1 2 172.07 97.48 42.78 o 13 1 2 313.70 268.15 60.51 o 14 1 2 39.32 30.25 73.76 o 15 1 2 113.94 -85.76 85.76 o -17 2 2 6.15 27.36 108.83 o -16 2 2 164.58 126.81 104.09 o -15 2 2 206.55 184.26 87.44 o -14 2 2 217.65 248.15 73.51 o -13 2 2 54.89 13.94 45.14 o -12 2 2 12.56 0.59 29.78 o -11 2 2 145.55 158.77 30.52 o -10 2 2 1282.47 1400.13 42.32 o -9 2 2 1757.51 1836.92 44.70 o -8 2 2 1390.64 1426.73 38.96 o -7 2 2 17.35 20.02 18.59 o -6 2 2 602.21 585.84 25.78 o -5 2 2 9676.13 9918.22 145.77 o -4 2 2 1532.47 1402.11 30.17 o -3 2 2 1050.33 927.70 33.93 o -2 2 2 582.93 596.16 22.03 o -1 2 2 257.96 266.10 21.45 o 0 2 2 6462.05 7069.19 155.52 o 1 2 2 3433.73 3640.20 107.51 o 2 2 2 2960.35 2881.18 69.20 o 3 2 2 1720.08 1611.54 40.55 o 4 2 2 1545.71 1530.28 38.30 o 5 2 2 1783.85 1780.48 43.79 o 6 2 2 1083.98 1102.50 36.13 o 7 2 2 1155.51 1230.37 43.62 o 8 2 2 178.28 175.03 36.26 o 9 2 2 63.33 54.48 32.76 o 10 2 2 133.25 151.13 37.05 o 11 2 2 210.81 232.88 46.47 o 12 2 2 282.63 220.35 54.05 o 13 2 2 38.08 -54.11 58.91 o 14 2 2 0.30 -75.84 75.84 o 15 2 2 6.87 -141.08 141.08 o -16 3 2 9.75 -146.26 237.80 o -15 3 2 3.32 -3.20 94.08 o -14 3 2 46.72 -6.28 79.71 o -13 3 2 122.28 132.76 66.68 o -12 3 2 192.17 168.07 45.39 o -11 3 2 53.20 118.43 36.53 o -10 3 2 32.51 6.72 32.59 o -9 3 2 37.65 54.75 30.18 o -8 3 2 220.20 260.98 30.46 o -7 3 2 718.87 749.80 34.55 o -6 3 2 1380.99 1269.07 38.15 o -5 3 2 377.54 430.79 27.46 o -4 3 2 362.59 394.30 22.15 o -3 3 2 120.25 153.46 17.78 o -2 3 2 1720.40 1701.73 50.24 o -1 3 2 3020.42 2959.87 67.26 o 0 3 2 9.83 11.87 18.53 o 1 3 2 65.29 77.52 23.79 o 2 3 2 160.13 181.09 25.06 o 3 3 2 1478.92 1522.06 53.06 o 4 3 2 2901.62 2875.69 78.32 o 5 3 2 337.05 347.11 31.76 o 6 3 2 2.73 3.06 31.77 o 7 3 2 3.95 13.28 31.82 o 8 3 2 1191.56 1268.89 57.69 o 9 3 2 141.61 159.69 45.02 o 10 3 2 45.81 56.54 40.21 o 11 3 2 6.08 -47.34 47.34 o 12 3 2 7.31 23.77 59.90 o 13 3 2 17.71 -8.52 79.22 o 14 3 2 73.57 -116.08 116.08 o -15 4 2 0.90 -11.26 126.49 o -14 4 2 47.66 -45.43 108.05 o -13 4 2 4.16 -69.62 113.14 o -12 4 2 6.96 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