#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:16:52 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180775 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/06/2010644.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_2010644_Fobs loop_ _publ_author_name 'Batsanov, Andrei S.' 'Howard, Judith A. K.' _publ_section_title ; Morpholine--\b-iodophenylacetylene (1/1) revisited: an exceptionally short I···N contact ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 252 _journal_page_last 253 _journal_volume 56 _journal_year 2000 _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 96.050 _cell_angle_gamma 90.000 _cell_length_a 8.8670 _cell_length_b 4.8579 _cell_length_c 29.3900 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7330 _cod_data_source_file na1436Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 97srv175 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.68 _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 21.75 121.64 5.41 o 3 0 0 2373.69 2419.67 48.12 o 4 0 0 21094.36 21523.92 382.54 o 5 0 0 1353.03 1383.88 26.83 o 6 0 0 15297.07 14694.11 262.84 o 7 0 0 112.05 124.39 13.25 o 8 0 0 7143.03 7165.92 232.87 o 9 0 0 567.45 597.11 14.80 o 10 0 0 2498.33 2470.49 49.05 o 11 0 0 1089.57 1095.37 31.06 o 12 0 0 912.55 769.40 67.94 o 1 1 0 294.11 259.34 15.16 o 2 1 0 940.35 932.76 12.82 o 3 1 0 2946.19 2858.67 36.88 o 4 1 0 448.14 509.87 8.93 o 5 1 0 2999.87 3013.82 35.04 o 6 1 0 324.19 340.67 15.04 o 7 1 0 1606.94 1723.08 34.97 o 8 1 0 213.99 233.78 22.52 o 9 1 0 680.27 674.35 16.06 o 10 1 0 81.70 112.85 8.27 o 11 1 0 189.11 226.70 7.54 o 0 2 0 5211.06 5212.48 112.46 o 1 2 0 289.48 319.66 6.93 o 2 2 0 1140.05 1084.73 24.33 o 3 2 0 2086.89 2248.95 29.53 o 4 2 0 80.60 73.58 2.25 o 5 2 0 1171.27 1230.54 17.40 o 6 2 0 797.29 866.29 13.07 o 7 2 0 83.04 84.66 11.78 o 8 2 0 568.24 597.81 12.43 o 9 2 0 190.86 213.58 21.86 o 10 2 0 215.35 198.92 6.85 o 11 2 0 261.25 290.04 9.29 o 1 3 0 10258.71 9694.62 110.19 o 2 3 0 48.27 53.84 2.18 o 3 3 0 8570.36 8290.05 105.98 o 4 3 0 95.17 103.44 5.11 o 5 3 0 5363.48 5276.47 96.09 o 6 3 0 376.26 399.53 8.97 o 7 3 0 3024.16 2934.84 67.00 o 8 3 0 395.80 443.36 15.42 o 9 3 0 1127.04 1127.85 21.24 o 10 3 0 288.75 312.67 13.69 o 0 4 0 1927.47 1976.61 55.33 o 1 4 0 3.85 29.66 5.95 o 2 4 0 1628.66 1643.79 20.91 o 3 4 0 91.77 119.09 6.57 o 4 4 0 1221.54 1257.64 28.46 o 5 4 0 240.88 257.86 9.58 o 6 4 0 858.84 843.31 23.28 o 7 4 0 184.23 191.97 5.72 o 8 4 0 502.65 472.03 20.50 o 9 4 0 111.29 117.94 11.33 o 1 5 0 273.61 254.28 23.43 o 2 5 0 9.90 56.60 12.30 o 3 5 0 103.63 105.39 6.33 o 4 5 0 45.02 75.72 3.97 o 5 5 0 106.21 103.73 8.36 o 6 5 0 38.75 70.75 9.96 o 7 5 0 159.48 160.71 12.09 o 0 6 0 2072.54 2133.70 63.17 o 1 6 0 0.80 15.03 5.24 o 2 6 0 1514.31 1566.79 34.54 o 3 6 0 29.44 30.31 5.55 o 4 6 0 913.27 868.47 22.26 o 5 6 0 54.24 45.79 7.42 o -11 1 1 66.64 82.05 7.70 o -10 1 1 2093.45 2062.35 29.56 o -9 1 1 429.99 447.33 18.33 o -8 1 1 3490.16 3399.82 45.49 o -7 1 1 558.11 594.99 21.82 o -6 1 1 8127.43 8147.52 104.06 o -5 1 1 2.84 19.00 12.16 o -4 1 1 23294.30 23503.91 295.31 o -3 1 1 87.48 100.20 5.91 o -2 1 1 16807.25 16719.28 209.85 o -1 1 1 1712.44 1864.54 34.67 o 0 1 1 11108.32 11155.99 105.84 o 1 1 1 4032.00 4257.57 53.93 o 2 1 1 43130.71 41165.14 461.02 o 3 1 1 219.44 220.58 5.91 o 4 1 1 20159.37 20745.57 233.10 o 5 1 1 2193.43 2166.74 25.56 o 6 1 1 5253.85 5607.42 83.81 o 7 1 1 4115.42 4233.96 81.54 o 8 1 1 2242.30 2263.84 31.31 o 9 1 1 1398.23 1429.29 21.23 o 10 1 1 690.12 714.58 12.54 o 11 1 1 407.60 409.65 18.66 o -11 2 1 771.25 776.61 23.41 o -10 2 1 185.49 199.81 8.02 o -9 2 1 1456.52 1561.99 27.37 o -8 2 1 86.11 107.61 6.41 o -7 2 1 3084.63 3120.24 44.11 o -6 2 1 37.22 55.09 8.02 o -5 2 1 6083.06 6007.22 78.00 o -4 2 1 3.34 2.62 1.57 o -3 2 1 11015.00 11062.24 139.78 o -2 2 1 0.69 10.88 6.02 o -1 2 1 14827.47 14245.12 487.68 o 0 2 1 5.59 13.90 4.36 o 1 2 1 9844.37 9347.29 118.17 o 2 2 1 1050.97 1063.57 18.11 o 3 2 1 7402.20 7148.74 90.83 o 4 2 1 2299.58 2309.00 30.60 o 5 2 1 5515.65 5469.05 78.55 o 6 2 1 1275.65 1308.70 18.68 o 7 2 1 2500.45 2492.59 33.91 o 8 2 1 888.04 907.18 33.49 o 9 2 1 1164.62 1148.88 21.08 o 10 2 1 449.95 500.89 11.82 o 11 2 1 583.49 545.28 13.00 o -10 3 1 6.64 -5.33 12.20 o -9 3 1 0.72 43.25 12.69 o -8 3 1 62.35 60.83 4.07 o -7 3 1 0.97 51.45 23.52 o -6 3 1 124.44 131.57 8.23 o -5 3 1 15.17 56.14 17.18 o -4 3 1 13.55 18.74 4.15 o -3 3 1 7.64 57.87 11.47 o -2 3 1 145.10 145.03 4.98 o -1 3 1 206.66 264.77 9.92 o 0 3 1 269.82 299.92 5.28 o 1 3 1 235.77 295.56 6.09 o 2 3 1 96.09 110.56 8.83 o 3 3 1 87.61 103.26 6.11 o 4 3 1 6.85 13.25 2.94 o 5 3 1 6.62 41.02 19.81 o 6 3 1 43.36 59.68 3.48 o 7 3 1 0.32 34.17 14.50 o 8 3 1 36.53 46.08 4.38 o 9 3 1 27.80 46.32 10.47 o 10 3 1 12.91 10.09 3.76 o -9 4 1 642.56 700.16 29.01 o -8 4 1 25.88 27.79 3.53 o -7 4 1 1218.18 1342.59 20.77 o -6 4 1 20.51 25.80 11.38 o -5 4 1 2571.96 2606.95 51.04 o -4 4 1 10.02 27.89 3.07 o -3 4 1 3785.92 3551.46 42.40 o -2 4 1 26.59 34.36 3.48 o -1 4 1 4054.97 3827.99 58.65 o 0 4 1 188.88 184.37 9.93 o 1 4 1 3808.97 3681.90 56.25 o 2 4 1 319.59 333.67 10.09 o 3 4 1 3317.98 3272.26 64.37 o 4 4 1 351.15 374.41 10.28 o 5 4 1 1947.01 1870.14 54.43 o 6 4 1 376.24 378.67 14.20 o 7 4 1 691.48 659.64 12.08 o 8 4 1 370.83 391.52 16.77 o 9 4 1 372.48 342.99 9.75 o -7 5 1 76.00 93.87 6.95 o -6 5 1 1442.56 1351.51 32.70 o -5 5 1 12.80 25.16 6.78 o -4 5 1 2726.33 2635.23 37.36 o -3 5 1 0.09 -1.22 10.01 o -2 5 1 2989.99 2932.72 91.26 o -1 5 1 56.74 59.07 9.86 o 0 5 1 2763.76 2749.43 110.66 o 1 5 1 174.03 160.19 7.12 o 2 5 1 2635.56 2692.39 53.36 o 3 5 1 115.35 112.72 12.39 o 4 5 1 1899.25 1905.10 32.41 o 5 5 1 150.77 178.93 11.55 o 6 5 1 1108.25 1146.38 16.83 o 7 5 1 270.24 272.55 23.50 o -5 6 1 61.92 60.22 11.24 o -4 6 1 2.03 50.08 21.31 o -3 6 1 65.34 54.72 6.15 o -2 6 1 0.42 65.36 6.30 o -1 6 1 197.37 163.58 8.69 o 0 6 1 0.28 70.37 36.99 o 1 6 1 197.33 170.33 8.61 o 2 6 1 4.21 27.65 10.18 o 3 6 1 79.25 59.50 8.16 o 4 6 1 17.48 38.88 13.89 o 5 6 1 61.57 46.00 8.27 o -12 0 2 936.17 958.16 32.75 o -11 0 2 54.43 75.69 13.67 o -10 0 2 2300.20 2318.56 46.32 o -9 0 2 17.23 33.76 6.57 o -8 0 2 10590.08 10423.01 355.83 o -7 0 2 75.03 75.51 15.26 o -6 0 2 21370.37 21610.80 385.09 o -5 0 2 568.19 616.18 34.87 o -4 0 2 22909.25 22813.77 489.81 o -3 0 2 6027.35 6527.63 175.94 o -2 0 2 25647.16 25316.71 366.06 o -1 0 2 1432.81 1500.12 21.98 o 0 0 2 18842.50 17568.61 439.88 o 1 0 2 2099.34 2292.69 54.86 o 2 0 2 10247.76 10352.93 221.13 o 3 0 2 16128.02 16752.13 293.23 o 4 0 2 13471.18 13467.58 226.76 o 5 0 2 6581.11 6856.02 123.73 o 6 0 2 4556.55 4752.61 110.24 o 7 0 2 2994.87 2989.20 56.43 o 8 0 2 787.15 784.23 17.88 o 9 0 2 2747.44 2846.75 55.21 o 10 0 2 435.54 485.66 13.52 o 11 0 2 1469.11 1415.89 109.18 o -11 1 2 391.73 389.60 8.42 o -10 1 2 85.85 118.99 6.82 o -9 1 2 980.80 1009.49 15.77 o -8 1 2 149.15 168.21 16.55 o -7 1 2 1790.47 1776.59 24.75 o -6 1 2 51.86 100.06 28.76 o -5 1 2 3453.06 3347.79 51.59 o -4 1 2 24.17 42.89 10.91 o -3 1 2 8632.46 8686.10 157.77 o -2 1 2 643.75 600.82 10.10 o -1 1 2 21060.06 20608.35 238.28 o 0 1 2 564.27 565.95 6.85 o 1 1 2 23856.11 23226.71 303.55 o 2 1 2 3.01 9.21 5.60 o 3 1 2 9686.92 10069.21 113.53 o 4 1 2 290.31 285.54 7.55 o 5 1 2 4752.89 4907.20 56.31 o 6 1 2 506.49 561.46 27.35 o 7 1 2 2607.42 2703.86 51.80 o 8 1 2 216.67 250.77 11.17 o 9 1 2 953.06 982.56 16.19 o 10 1 2 195.50 183.95 12.82 o 11 1 2 245.00 224.62 11.37 o -11 2 2 92.32 93.45 13.90 o -10 2 2 122.72 104.39 8.91 o -9 2 2 65.86 104.68 27.32 o -8 2 2 897.61 920.60 14.42 o -7 2 2 56.81 98.25 29.99 o -6 2 2 1410.10 1383.98 19.62 o -5 2 2 60.25 111.38 23.31 o -4 2 2 382.22 340.78 5.85 o -3 2 2 2152.40 2289.61 34.91 o -2 2 2 1799.86 1731.52 23.04 o -1 2 2 1949.15 1967.57 23.16 o 0 2 2 3000.50 2879.22 28.09 o 1 2 2 1140.18 1167.35 14.25 o 2 2 2 2279.44 2247.85 27.19 o 3 2 2 2696.06 2734.65 40.65 o 4 2 2 2891.67 2818.69 54.62 o 5 2 2 1534.94 1626.23 22.34 o 6 2 2 1502.54 1604.15 47.55 o 7 2 2 457.33 501.36 28.38 o 8 2 2 431.39 438.20 10.15 o 9 2 2 431.41 458.07 10.88 o 10 2 2 198.88 221.85 8.42 o 11 2 2 245.51 203.16 16.76 o -10 3 2 12.76 19.59 15.57 o -9 3 2 1705.15 1668.02 29.11 o -8 3 2 4.13 1.57 4.28 o -7 3 2 3564.38 3627.12 66.77 o -6 3 2 35.65 32.65 9.39 o -5 3 2 6444.70 6398.96 95.57 o -4 3 2 168.46 179.97 5.00 o -3 3 2 9326.44 9189.29 151.44 o -2 3 2 472.71 487.93 11.04 o -1 3 2 11207.35 10747.63 140.78 o 0 3 2 1016.64 973.16 13.75 o 1 3 2 9497.07 9283.61 105.71 o 2 3 2 1621.64 1578.54 24.88 o 3 3 2 4426.57 4310.65 56.25 o 4 3 2 2335.80 2340.91 31.89 o 5 3 2 2362.34 2374.28 61.00 o 6 3 2 2052.78 2077.71 33.68 o 7 3 2 1754.11 1875.51 31.26 o 8 3 2 1172.99 1189.04 21.74 o 9 3 2 633.78 638.59 14.27 o 10 3 2 1015.97 1040.50 24.12 o -9 4 2 3.14 21.04 12.06 o -8 4 2 520.90 525.05 10.58 o -7 4 2 3.00 35.45 12.77 o -6 4 2 720.38 695.76 12.13 o -5 4 2 45.10 75.69 11.44 o -4 4 2 946.80 943.48 29.20 o -3 4 2 215.60 204.64 9.29 o -2 4 2 1386.83 1381.16 25.12 o -1 4 2 525.78 506.82 10.11 o 0 4 2 1728.32 1665.33 37.49 o 1 4 2 1043.65 1014.69 17.69 o 2 4 2 1887.38 1889.38 23.75 o 3 4 2 1253.66 1209.10 27.87 o 4 4 2 1622.87 1620.35 27.57 o 5 4 2 854.01 868.83 16.72 o 6 4 2 734.98 747.80 14.38 o 7 4 2 480.77 504.21 10.02 o 8 4 2 266.39 262.43 13.65 o 9 4 2 221.56 253.05 10.73 o -7 5 2 144.44 152.39 4.55 o -6 5 2 2.02 26.44 4.51 o -5 5 2 112.04 128.91 4.98 o -4 5 2 4.37 64.73 13.10 o -3 5 2 124.26 146.82 5.84 o -2 5 2 16.77 56.09 5.19 o -1 5 2 325.90 316.72 11.24 o 0 5 2 43.78 79.56 6.25 o 1 5 2 421.76 415.90 16.43 o 2 5 2 130.84 161.82 7.30 o 3 5 2 250.82 271.98 9.58 o 4 5 2 185.13 189.16 6.26 o 5 5 2 169.13 190.54 5.21 o 6 5 2 45.01 52.26 6.53 o 7 5 2 107.23 132.69 6.48 o -5 6 2 9.12 16.78 18.23 o -4 6 2 868.32 871.94 25.12 o -3 6 2 54.70 88.94 7.03 o -2 6 2 1221.34 1177.85 27.58 o -1 6 2 44.39 43.99 5.54 o 0 6 2 1239.67 1313.95 30.12 o 1 6 2 85.64 90.38 22.58 o 2 6 2 859.29 877.79 39.96 o 3 6 2 293.18 279.23 19.82 o 4 6 2 582.58 593.85 39.11 o -11 1 3 15.69 12.67 5.81 o -10 1 3 2262.18 2362.37 52.08 o -9 1 3 160.26 169.45 13.13 o -8 1 3 1788.76 1887.96 36.58 o -7 1 3 1129.14 1198.79 18.48 o -6 1 3 4734.79 4714.55 54.38 o -5 1 3 890.47 891.95 27.69 o -4 1 3 16982.10 17014.87 214.11 o -3 1 3 565.68 549.58 7.00 o -2 1 3 22737.43 22720.59 284.87 o -1 1 3 22944.62 22293.00 330.57 o 0 1 3 13222.60 12616.67 119.67 o 1 1 3 35179.45 33472.56 419.14 o 2 1 3 2232.78 2078.51 23.98 o 3 1 3 8838.82 8913.76 91.82 o 4 1 3 725.07 618.42 7.26 o 5 1 3 5786.10 5891.27 61.35 o 6 1 3 1886.30 1910.49 63.95 o 7 1 3 4141.98 4213.64 55.34 o 8 1 3 1141.13 1157.78 19.43 o 9 1 3 1895.39 1995.18 33.02 o 10 1 3 88.79 80.53 10.54 o 11 1 3 920.39 935.73 18.64 o -11 2 3 914.48 874.59 29.05 o -10 2 3 6.06 8.02 5.80 o -9 2 3 2290.49 2273.40 38.67 o -8 2 3 1.16 4.01 7.99 o -7 2 3 5031.20 5018.46 65.50 o -6 2 3 84.87 99.63 10.53 o -5 2 3 8091.57 8003.09 102.07 o -4 2 3 972.20 1025.49 14.47 o -3 2 3 11210.56 11162.53 162.98 o -2 2 3 2705.48 2740.49 31.82 o -1 2 3 13115.41 12774.13 163.38 o 0 2 3 4559.93 4478.26 43.21 o 1 2 3 15131.29 15263.70 279.14 o 2 2 3 3743.63 3560.45 40.89 o 3 2 3 13675.38 13927.25 192.17 o 4 2 3 2993.08 2949.29 38.63 o 5 2 3 5499.25 5492.63 84.15 o 6 2 3 3408.85 3450.47 45.58 o 7 2 3 1636.75 1684.24 28.02 o 8 2 3 2793.01 2778.75 44.39 o 9 2 3 710.28 710.62 14.68 o 10 2 3 921.05 923.54 24.36 o 11 2 3 197.24 172.02 16.36 o -10 3 3 1.29 -2.15 5.10 o -9 3 3 4.36 33.46 8.64 o -8 3 3 16.28 31.90 7.27 o -7 3 3 16.93 76.52 16.84 o -6 3 3 21.38 32.02 4.75 o -5 3 3 184.32 197.00 15.99 o -4 3 3 4.78 31.71 11.72 o -3 3 3 244.38 287.91 15.09 o -2 3 3 1.37 9.71 5.61 o -1 3 3 0.12 34.46 7.50 o 0 3 3 0.40 19.20 3.58 o 1 3 3 0.69 25.30 2.88 o 2 3 3 0.59 31.04 4.71 o 3 3 3 251.19 297.73 10.46 o 4 3 3 24.07 69.77 6.18 o 5 3 3 198.00 222.17 13.34 o 6 3 3 6.04 38.62 6.24 o 7 3 3 18.85 20.99 5.90 o 8 3 3 0.93 23.41 5.17 o 9 3 3 17.61 25.13 4.07 o 10 3 3 6.01 42.79 9.80 o -9 4 3 648.33 665.45 16.15 o -8 4 3 0.09 13.82 8.04 o -7 4 3 1144.23 1114.71 19.55 o -6 4 3 33.83 37.46 2.97 o -5 4 3 2191.44 2245.80 36.77 o -4 4 3 198.56 206.47 5.64 o -3 4 3 3208.88 3178.94 38.17 o -2 4 3 410.59 441.66 11.05 o -1 4 3 2718.76 2710.97 103.13 o 0 4 3 695.76 717.23 22.07 o 1 4 3 2154.10 2090.36 28.90 o 2 4 3 802.02 832.81 21.32 o 3 4 3 2017.67 1968.68 24.82 o 4 4 3 622.10 683.26 11.62 o 5 4 3 1042.80 1039.32 16.44 o 6 4 3 936.83 921.40 19.49 o 7 4 3 337.03 368.05 8.18 o 8 4 3 793.45 764.26 23.53 o 9 4 3 121.66 121.31 15.95 o -7 5 3 86.48 67.35 6.32 o -6 5 3 1407.84 1418.08 20.40 o -5 5 3 126.03 125.62 4.69 o -4 5 3 2128.94 2200.14 31.66 o -3 5 3 238.92 235.18 29.78 o -2 5 3 2193.67 2237.18 45.26 o -1 5 3 782.24 802.79 32.22 o 0 5 3 2218.59 2170.94 43.98 o 1 5 3 1100.62 1070.64 24.28 o 2 5 3 1580.94 1573.24 33.43 o 3 5 3 926.74 885.72 13.19 o 4 5 3 764.14 767.14 14.41 o 5 5 3 778.10 766.59 15.42 o 6 5 3 505.82 506.86 10.51 o 7 5 3 521.59 526.68 10.81 o -5 6 3 55.34 77.17 10.18 o -4 6 3 14.76 29.29 5.94 o -3 6 3 46.01 42.94 9.54 o -2 6 3 4.28 11.51 4.77 o -1 6 3 92.72 97.83 6.89 o 0 6 3 3.05 28.83 5.32 o 1 6 3 81.28 101.65 14.20 o 2 6 3 3.53 38.21 5.28 o 3 6 3 42.50 43.23 5.60 o 4 6 3 23.28 34.69 14.02 o -12 0 4 746.36 703.39 18.28 o -11 0 4 108.55 107.63 8.27 o -10 0 4 2207.64 2244.63 44.89 o -9 0 4 144.50 156.05 6.31 o -8 0 4 7239.47 7605.64 138.61 o -7 0 4 193.23 192.02 8.16 o -6 0 4 8205.77 7893.59 142.47 o -5 0 4 4654.85 4785.07 86.94 o -4 0 4 8016.98 7915.04 115.38 o -3 0 4 15439.13 15958.67 351.09 o -2 0 4 16200.39 15847.03 290.06 o -1 0 4 246.69 325.15 25.86 o 0 0 4 12183.43 11819.30 209.45 o 1 0 4 2099.67 2436.90 61.70 o 2 0 4 10232.00 10473.29 152.01 o 3 0 4 18054.18 18287.33 265.03 o 4 0 4 3415.72 3478.83 51.57 o 5 0 4 11138.71 10917.45 159.19 o 6 0 4 304.79 257.32 16.75 o 7 0 4 5366.88 5408.32 99.38 o 8 0 4 76.18 86.06 4.64 o 9 0 4 2431.95 2444.43 142.56 o 10 0 4 147.83 143.11 30.00 o 11 0 4 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