#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:43:21 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181086 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/66/2216608.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_2216608_Fobs loop_ _publ_author_name 'Copolovici, Lucian' 'Bojan, Vilma' 'Silvestru, Cristian' 'Varga, Richard A.' _publ_section_title ; 1-Bromo-2,6-bis(N-morpholinylmethyl)benzene ; _journal_coeditor_code KP2140 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4570 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.685 _cell_angle_gamma 90.000 _cell_length_a 9.7086 _cell_length_b 18.1384 _cell_length_c 18.7167 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file kp2140Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 334rich in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 351.11 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 93003.45 95273.52 1598.99 o 4 0 0 6995.90 7644.73 167.16 o 6 0 0 398.27 431.23 43.83 o 8 0 0 2724.94 2755.29 141.69 o 10 0 0 550.42 615.24 90.26 o 1 1 0 2038.42 2174.79 44.70 o 2 1 0 91875.73 95107.75 1129.03 o 3 1 0 16017.47 16396.58 215.47 o 4 1 0 1534.71 1567.52 51.95 o 5 1 0 5179.28 5144.61 93.99 o 6 1 0 1735.51 1807.53 53.60 o 7 1 0 793.79 876.30 45.74 o 8 1 0 380.68 373.79 54.67 o 9 1 0 114.82 112.52 32.91 o 10 1 0 94.33 91.89 48.45 o 11 1 0 7.58 45.33 51.56 o 0 2 0 10354.23 11294.59 201.02 o 1 2 0 4178.62 4230.19 66.42 o 2 2 0 5980.78 6423.88 92.22 o 3 2 0 4436.47 4501.89 74.74 o 4 2 0 2181.14 2151.24 49.34 o 5 2 0 19316.44 19193.28 264.20 o 6 2 0 3.29 17.79 13.59 o 7 2 0 2117.05 2046.26 63.95 o 8 2 0 76.00 96.27 30.81 o 9 2 0 4.50 11.97 27.76 o 10 2 0 32.37 51.02 36.36 o 11 2 0 3.55 51.01 40.96 o 1 3 0 2525.12 2640.13 47.70 o 2 3 0 52282.88 54602.33 658.92 o 3 3 0 11016.16 11088.47 155.52 o 4 3 0 55.63 65.63 11.49 o 5 3 0 2007.72 1990.74 52.34 o 6 3 0 2614.96 2686.15 67.33 o 7 3 0 473.00 502.85 36.71 o 8 3 0 1101.53 1145.20 63.95 o 9 3 0 679.08 607.53 71.53 o 10 3 0 296.71 334.29 60.86 o 11 3 0 103.72 146.95 48.21 o 0 4 0 123276.64 120293.77 2897.26 o 1 4 0 528.33 538.37 18.96 o 2 4 0 1015.44 1031.07 27.35 o 3 4 0 5648.54 5879.47 94.95 o 4 4 0 3580.74 3583.92 86.99 o 5 4 0 1817.70 1617.47 48.72 o 6 4 0 1600.10 1564.56 53.35 o 7 4 0 7.44 31.34 17.44 o 8 4 0 1360.37 1551.19 73.89 o 9 4 0 42.28 96.60 41.96 o 10 4 0 150.22 284.75 57.38 o 11 4 0 260.32 144.54 47.23 o 1 5 0 152.33 166.24 13.09 o 2 5 0 480.27 464.77 30.22 o 3 5 0 11443.27 11424.13 163.99 o 4 5 0 782.72 731.45 34.17 o 5 5 0 4554.97 4375.05 108.16 o 6 5 0 124.28 99.15 18.85 o 7 5 0 2922.55 2815.11 76.38 o 8 5 0 2.08 5.59 24.84 o 9 5 0 166.31 186.27 46.91 o 10 5 0 12.25 0.00 48.46 o 11 5 0 307.10 411.25 69.47 o 0 6 0 12425.36 13137.49 254.35 o 1 6 0 3328.72 3401.27 62.99 o 2 6 0 5182.42 5167.22 86.97 o 3 6 0 33.01 39.62 9.16 o 4 6 0 857.54 917.09 37.38 o 5 6 0 2699.02 2741.08 66.68 o 6 6 0 37.92 57.55 17.28 o 7 6 0 1614.75 1635.52 62.09 o 8 6 0 199.57 197.58 37.33 o 9 6 0 253.14 278.18 56.64 o 10 6 0 82.49 119.07 42.61 o 11 6 0 128.19 203.99 62.08 o 1 7 0 10560.83 10597.90 154.56 o 2 7 0 21827.91 22116.35 293.03 o 3 7 0 414.39 516.02 84.71 o 4 7 0 328.66 379.20 27.58 o 5 7 0 366.14 390.98 29.90 o 6 7 0 112.56 92.68 22.59 o 7 7 0 842.79 886.34 57.02 o 8 7 0 406.36 446.18 51.83 o 9 7 0 79.86 99.94 40.72 o 10 7 0 93.23 132.05 82.73 o 0 8 0 6632.68 6706.53 156.02 o 1 8 0 202.71 236.37 22.46 o 2 8 0 8429.33 8733.16 137.17 o 3 8 0 2499.67 2353.98 57.58 o 4 8 0 3623.70 3454.13 76.48 o 5 8 0 5135.90 4748.53 98.14 o 6 8 0 1806.83 1697.88 60.29 o 7 8 0 579.41 567.09 46.88 o 8 8 0 171.35 123.87 34.87 o 9 8 0 27.38 27.24 46.11 o 10 8 0 67.76 0.00 49.99 o 1 9 0 1378.79 1465.61 43.50 o 2 9 0 2001.42 1927.98 59.78 o 3 9 0 2597.99 2479.59 61.89 o 4 9 0 3716.13 3434.89 78.16 o 5 9 0 1586.57 1678.93 57.37 o 6 9 0 3382.31 3292.51 99.93 o 7 9 0 1723.30 1577.60 103.18 o 8 9 0 388.79 418.09 64.11 o 9 9 0 518.10 394.31 84.66 o 10 9 0 209.44 248.90 66.13 o 0 10 0 8074.81 7585.97 190.28 o 1 10 0 5219.97 5113.83 97.32 o 2 10 0 1049.07 996.61 49.14 o 3 10 0 905.18 912.75 41.18 o 4 10 0 509.71 553.03 35.90 o 5 10 0 1.08 2.67 16.02 o 6 10 0 117.30 107.01 33.51 o 7 10 0 746.57 814.72 65.99 o 8 10 0 8.56 29.04 33.02 o 9 10 0 216.20 177.83 68.69 o 10 10 0 159.17 100.16 60.07 o 1 11 0 4508.88 4287.62 89.06 o 2 11 0 8513.71 8154.57 151.47 o 3 11 0 1342.98 1387.60 52.45 o 4 11 0 7360.27 6881.74 146.18 o 5 11 0 27.02 30.39 29.56 o 6 11 0 147.57 129.46 34.57 o 7 11 0 135.09 181.27 38.82 o 8 11 0 123.94 173.09 47.69 o 9 11 0 95.28 215.36 67.86 o 0 12 0 1669.78 1758.58 137.34 o 1 12 0 197.46 218.61 23.92 o 2 12 0 8309.04 7823.25 140.29 o 3 12 0 74.34 91.06 23.91 o 4 12 0 327.04 257.78 39.54 o 5 12 0 41.63 105.69 33.21 o 6 12 0 1565.49 1630.54 95.50 o 7 12 0 276.93 275.16 52.09 o 8 12 0 92.86 129.60 42.42 o 9 12 0 48.10 23.81 40.60 o 1 13 0 5296.27 5054.02 104.88 o 2 13 0 469.81 430.77 40.89 o 3 13 0 427.95 472.15 43.58 o 4 13 0 352.48 432.98 51.62 o 5 13 0 218.08 222.12 42.99 o 6 13 0 237.78 286.71 44.65 o 7 13 0 35.29 58.49 40.39 o 8 13 0 116.92 135.65 55.35 o 9 13 0 289.61 324.41 75.70 o 0 14 0 291.30 307.27 61.89 o 1 14 0 6882.77 6312.24 141.83 o 2 14 0 1070.55 1109.25 64.91 o 3 14 0 419.69 539.98 55.78 o 4 14 0 307.95 323.57 46.75 o 5 14 0 0.85 15.12 31.04 o 6 14 0 164.37 196.13 45.03 o 7 14 0 263.99 262.44 62.45 o 8 14 0 28.35 12.47 40.82 o 1 15 0 46.33 73.64 31.62 o 2 15 0 115.06 129.13 28.38 o 3 15 0 1308.25 1444.63 88.10 o 4 15 0 4337.48 4172.26 138.19 o 5 15 0 24.73 117.04 37.00 o 6 15 0 215.54 208.51 40.62 o 7 15 0 5.19 5.83 39.71 o 8 15 0 63.48 102.58 57.09 o 0 16 0 33.02 0.00 35.69 o 1 16 0 2395.55 2413.74 111.24 o 2 16 0 832.96 871.57 84.77 o 3 16 0 245.21 228.77 51.07 o 4 16 0 4.43 43.86 33.66 o 5 16 0 296.34 354.48 53.99 o 6 16 0 1096.69 1178.93 92.78 o 7 16 0 423.18 426.35 70.42 o 1 17 0 2520.69 2421.10 110.93 o 2 17 0 89.64 123.60 44.71 o 3 17 0 448.68 547.04 143.23 o 4 17 0 105.49 97.99 48.82 o 5 17 0 89.99 110.02 36.90 o 6 17 0 618.88 558.88 65.95 o 7 17 0 14.59 41.63 40.44 o 0 18 0 271.15 276.97 68.20 o 1 18 0 1701.80 1827.62 124.73 o 2 18 0 187.87 180.39 48.37 o 3 18 0 27.05 30.04 46.97 o 4 18 0 696.26 665.72 99.16 o 5 18 0 309.07 311.27 79.02 o 6 18 0 388.39 389.59 67.31 o 1 19 0 133.79 120.32 44.62 o 2 19 0 298.15 322.50 62.03 o 3 19 0 663.22 643.06 135.79 o 4 19 0 1204.01 1276.82 115.94 o 5 19 0 8.71 65.69 46.53 o 0 20 0 1112.26 1035.68 186.93 o 1 20 0 332.62 400.62 62.19 o 2 20 0 118.53 230.65 56.91 o 3 20 0 418.60 571.89 81.57 o 4 20 0 1.23 0.00 38.26 o 1 21 0 142.56 231.71 88.41 o 2 21 0 233.08 219.19 58.87 o -11 0 1 60.24 94.73 85.89 o -9 0 1 612.68 595.38 81.80 o -7 0 1 1485.25 1483.92 114.05 o -5 0 1 785.26 827.63 52.76 o -3 0 1 63987.45 64605.55 1103.16 o -1 0 1 2348.36 2573.26 53.89 o 1 0 1 12520.74 13839.18 244.71 o 3 0 1 176.34 230.13 21.62 o 5 0 1 2487.99 2494.37 81.39 o 7 0 1 1450.57 1561.38 78.04 o 9 0 1 836.76 806.09 97.15 o 11 0 1 124.77 161.67 94.73 o -11 1 1 85.04 147.13 134.51 o -10 1 1 135.10 249.52 191.59 o -9 1 1 13.94 24.74 30.63 o -8 1 1 440.01 452.97 37.85 o -7 1 1 982.51 1018.50 50.37 o -6 1 1 5784.88 5697.16 107.87 o -5 1 1 22806.37 23669.50 317.49 o -4 1 1 622.38 617.51 41.31 o -3 1 1 9962.83 10638.06 148.21 o -2 1 1 824.12 890.45 22.19 o -1 1 1 11553.96 12254.20 167.74 o 1 1 1 2482.23 2449.94 40.53 o 2 1 1 59725.26 59908.52 717.48 o 3 1 1 532.26 548.99 22.78 o 4 1 1 155.14 123.55 13.19 o 5 1 1 176.45 185.87 19.33 o 6 1 1 3146.39 3292.03 74.08 o 7 1 1 1008.18 1003.34 47.46 o 8 1 1 1.72 39.78 27.08 o 9 1 1 192.82 204.24 42.12 o 10 1 1 8.75 27.94 29.08 o 11 1 1 87.75 86.22 53.21 o -11 2 1 1.55 57.74 58.73 o -10 2 1 1.47 74.44 35.16 o -9 2 1 253.99 281.78 51.92 o -8 2 1 2205.07 2124.18 70.74 o -7 2 1 2288.08 2150.78 70.30 o -6 2 1 74.37 92.40 17.83 o -5 2 1 235.62 330.84 25.23 o -4 2 1 8247.50 8021.08 124.51 o -3 2 1 5254.73 5317.65 85.44 o -2 2 1 7935.71 8521.81 116.93 o -1 2 1 2606.71 2735.76 45.71 o 0 2 1 7949.95 8262.40 115.75 o 1 2 1 4656.55 4866.40 69.03 o 2 2 1 20150.88 21594.09 271.20 o 3 2 1 33.95 51.69 9.69 o 4 2 1 5341.52 5213.98 108.14 o 5 2 1 617.89 626.80 40.86 o 6 2 1 295.91 271.71 25.81 o 7 2 1 135.13 199.44 24.14 o 8 2 1 404.77 439.12 50.64 o 9 2 1 108.13 27.82 32.37 o 10 2 1 146.79 290.37 55.17 o 11 2 1 5.07 143.80 45.45 o -11 3 1 56.33 157.05 45.05 o -10 3 1 294.14 305.22 55.93 o -9 3 1 225.27 307.63 55.00 o -8 3 1 6.50 16.33 21.61 o -7 3 1 77.47 78.84 25.43 o -6 3 1 1478.29 1469.84 52.05 o -5 3 1 9340.41 9095.34 145.30 o -4 3 1 2108.51 1999.92 48.00 o -3 3 1 16845.03 17344.72 229.77 o -2 3 1 129.90 168.63 11.34 o -1 3 1 5989.02 6511.83 90.46 o 0 3 1 2375.73 2406.24 42.67 o 1 3 1 238.37 207.10 12.05 o 2 3 1 791.01 763.78 22.40 o 3 3 1 1317.74 1385.13 44.84 o 4 3 1 1606.69 1524.09 51.40 o 5 3 1 841.29 963.32 48.26 o 6 3 1 2034.12 1854.03 75.77 o 7 3 1 3361.07 3260.13 79.86 o 8 3 1 103.82 146.90 36.93 o 9 3 1 257.99 279.98 43.36 o 10 3 1 11.43 32.10 34.45 o 11 3 1 61.52 79.90 56.64 o -11 4 1 14.62 25.48 35.48 o -10 4 1 204.79 226.81 52.99 o -9 4 1 440.78 453.71 64.78 o -8 4 1 217.49 230.12 33.28 o -7 4 1 3323.92 2938.02 76.77 o -6 4 1 15.07 4.86 12.64 o -5 4 1 3064.26 3008.83 76.25 o -4 4 1 158.47 161.42 19.53 o -3 4 1 5222.15 4948.29 82.79 o -2 4 1 26175.07 27420.26 344.05 o -1 4 1 10265.99 10273.64 151.16 o 0 4 1 6533.70 6773.25 106.38 o 1 4 1 155.05 173.97 12.32 o 2 4 1 7999.90 8021.74 116.60 o 3 4 1 1079.84 1006.79 30.94 o 4 4 1 703.49 643.00 31.09 o 5 4 1 676.11 738.05 36.21 o 6 4 1 17.94 12.25 13.77 o 7 4 1 41.12 57.09 18.33 o 8 4 1 1344.97 1305.82 97.67 o 9 4 1 554.44 636.65 78.42 o 10 4 1 133.51 235.86 123.17 o 11 4 1 1.45 0.00 40.56 o -11 5 1 102.88 118.09 51.65 o -10 5 1 177.77 268.05 50.90 o -9 5 1 1005.95 1028.86 95.11 o -8 5 1 189.03 189.88 31.62 o -7 5 1 24.99 8.15 17.30 o -6 5 1 3481.10 3453.87 79.96 o -5 5 1 278.25 268.43 24.20 o -4 5 1 4933.46 5021.35 90.67 o -3 5 1 1431.76 1458.24 37.70 o -2 5 1 3785.65 4101.33 69.53 o -1 5 1 44.93 116.90 10.93 o 0 5 1 717.62 786.80 37.56 o 1 5 1 34450.15 35391.03 438.53 o 2 5 1 25314.59 25172.38 322.01 o 3 5 1 382.27 396.74 23.63 o 4 5 1 5421.52 5098.43 92.68 o 5 5 1 1053.67 1156.87 45.90 o 6 5 1 7.91 37.94 15.22 o 7 5 1 37.48 47.91 18.31 o 8 5 1 548.24 515.61 52.77 o 9 5 1 304.36 249.66 52.15 o 10 5 1 23.44 50.94 36.82 o 11 5 1 47.76 75.82 43.51 o -11 6 1 4.70 0.00 46.73 o -10 6 1 198.64 224.54 49.31 o -9 6 1 56.34 80.79 47.64 o -8 6 1 689.92 807.29 66.61 o -7 6 1 12.47 0.00 18.22 o -6 6 1 0.61 20.40 14.95 o -5 6 1 6415.24 6151.35 112.37 o -4 6 1 8267.36 7936.08 129.41 o -3 6 1 4949.24 5100.99 88.73 o -2 6 1 4678.34 4688.99 80.03 o -1 6 1 3420.49 3478.34 67.71 o 0 6 1 349.30 313.16 18.73 o 1 6 1 15991.60 16505.99 221.59 o 2 6 1 3667.17 3522.17 67.09 o 3 6 1 2400.95 2460.32 62.31 o 4 6 1 9141.17 8952.74 143.39 o 5 6 1 1963.16 1947.45 57.52 o 6 6 1 542.60 548.64 37.24 o 7 6 1 308.18 299.95 35.37 o 8 6 1 36.18 1.43 33.94 o 9 6 1 429.94 364.95 58.67 o 10 6 1 197.75 225.43 72.75 o 11 6 1 37.06 61.86 44.71 o -10 7 1 60.78 37.59 46.84 o -9 7 1 600.40 455.29 97.25 o -8 7 1 25.10 40.91 28.43 o -7 7 1 811.37 929.93 80.87 o -6 7 1 11.76 10.71 15.09 o -5 7 1 4260.69 4310.42 89.74 o -4 7 1 12010.61 12003.39 180.73 o -3 7 1 212.62 254.55 20.24 o -2 7 1 1270.60 1301.52 37.31 o -1 7 1 12768.22 12149.67 261.04 o 0 7 1 159.52 174.02 15.34 o 1 7 1 1088.37 1090.76 34.60 o 2 7 1 114.63 121.99 14.30 o 3 7 1 1301.46 1283.39 40.82 o 4 7 1 4189.07 4070.63 83.63 o 5 7 1 488.20 548.63 35.23 o 6 7 1 4017.20 3889.14 89.66 o 7 7 1 1989.23 1927.81 73.66 o 8 7 1 402.73 392.75 59.13 o 9 7 1 25.65 74.85 36.24 o 10 7 1 22.84 45.63 36.40 o -10 8 1 59.04 111.29 75.78 o -9 8 1 488.74 460.43 89.19 o -8 8 1 348.95 309.06 55.57 o -7 8 1 5697.39 5465.97 131.99 o -6 8 1 925.90 978.67 56.98 o -5 8 1 385.60 435.74 31.17 o -4 8 1 372.93 424.31 29.36 o -3 8 1 856.07 818.64 33.19 o -2 8 1 793.14 744.67 31.70 o -1 8 1 1574.97 1489.38 66.84 o 0 8 1 7076.49 6936.36 113.09 o 1 8 1 2619.87 2597.63 58.38 o 2 8 1 10285.07 10312.83 205.13 o 3 8 1 17080.58 16897.77 264.54 o 4 8 1 10.64 21.27 16.03 o 5 8 1 59.04 61.65 16.59 o 6 8 1 1536.89 1477.41 59.42 o 7 8 1 65.12 92.44 30.55 o 8 8 1 118.21 220.05 38.58 o 9 8 1 677.56 743.74 80.50 o 10 8 1 154.04 334.03 79.47 o -10 9 1 287.62 380.67 85.75 o -9 9 1 133.52 204.61 59.14 o -8 9 1 94.80 133.10 51.69 o -7 9 1 3480.41 3255.29 114.58 o -6 9 1 161.46 177.11 35.55 o -5 9 1 649.06 620.12 37.40 o -4 9 1 129.48 157.31 19.00 o -3 9 1 2329.80 2151.17 55.42 o -2 9 1 867.38 858.49 36.81 o -1 9 1 1462.30 1470.24 44.05 o 0 9 1 12545.40 12437.02 183.55 o 1 9 1 19859.70 19638.12 297.86 o 2 9 1 1241.31 1264.24 44.65 o 3 9 1 49.14 35.55 16.21 o 4 9 1 1072.81 1100.58 48.20 o 5 9 1 2371.77 2301.34 66.59 o 6 9 1 372.80 379.19 34.38 o 7 9 1 9.90 44.90 27.31 o 8 9 1 79.60 206.20 61.40 o 9 9 1 552.76 499.91 123.78 o 10 9 1 0.65 0.00 42.76 o -10 10 1 671.77 640.69 107.64 o -9 10 1 0.05 31.22 43.88 o -8 10 1 412.77 430.13 62.30 o -7 10 1 640.01 580.61 64.17 o -6 10 1 1009.18 996.97 72.08 o -5 10 1 1667.68 1616.31 84.59 o -4 10 1 101.61 125.12 21.19 o -3 10 1 7538.39 7357.27 128.28 o -2 10 1 24904.62 24164.55 418.40 o -1 10 1 161.83 152.56 18.64 o 0 10 1 274.48 270.02 23.40 o 1 10 1 138.89 114.60 16.32 o 2 10 1 732.13 761.11 39.47 o 3 10 1 1240.59 1321.33 54.44 o 4 10 1 1674.52 1716.67 64.77 o 5 10 1 11.85 25.35 21.39 o 6 10 1 1484.60 1519.20 72.65 o 7 10 1 520.58 541.49 69.22 o 8 10 1 190.82 314.62 55.17 o 9 10 1 920.96 839.06 225.45 o 10 10 1 0.07 11.15 46.88 o 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