#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011316.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_2011316_Fobs loop_ _publ_author_name 'Bryan, Jeffrey C.' 'Sachleben, Richard A.' _publ_section_title ; Benzo-cis-cyclohexano-14-crown-4 and its lithium thiocyanate complex ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1104 _journal_page_last 1106 _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 102.507 _cell_angle_gamma 90.000 _cell_length_a 9.3885 _cell_length_b 23.9598 _cell_length_c 17.7437 _exptl_crystal_F_000 1584.00 _reflns_d_resolution_high 0.8415 _[local]_cod_data_source_file fr1290IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' libc in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 349.40 _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 1429.52 1228.65 13.33 o 2 0 0 122082.36 131070.02 1337.57 o 3 0 0 16008.65 15921.57 312.71 o 4 0 0 27.28 60.82 11.94 o 5 0 0 6583.57 6916.47 97.74 o 6 0 0 465.24 482.55 23.11 o 7 0 0 2656.61 2683.34 51.11 o 8 0 0 4.26 36.22 21.60 o 9 0 0 419.02 418.03 30.49 o 10 0 0 1464.38 1495.05 55.00 o 1 1 0 2544.03 2526.19 19.87 o 2 1 0 40377.63 41837.79 372.70 o 3 1 0 1880.70 2295.04 22.54 o 4 1 0 73.10 123.86 8.24 o 5 1 0 48.93 34.20 12.16 o 6 1 0 55.15 37.18 10.28 o 7 1 0 4.26 -3.92 15.97 o 8 1 0 301.46 250.42 14.77 o 9 1 0 67.38 45.83 24.99 o 10 1 0 0.01 -3.05 34.89 o 1 2 0 490.64 582.48 8.95 o 2 2 0 21159.66 19685.53 151.15 o 3 2 0 2192.22 2354.99 21.37 o 4 2 0 1123.40 1463.08 20.18 o 5 2 0 2337.06 2442.54 28.36 o 6 2 0 18.17 34.60 12.98 o 7 2 0 2.31 -12.05 17.73 o 8 2 0 146.17 126.82 13.66 o 9 2 0 9.22 0.61 44.31 o 10 2 0 0.20 -3.10 34.66 o 1 3 0 138.64 282.61 8.95 o 2 3 0 24018.34 27220.80 200.46 o 3 3 0 2085.81 2692.35 22.78 o 4 3 0 32.58 56.32 10.34 o 5 3 0 2705.26 3018.75 35.29 o 6 3 0 793.08 921.98 32.57 o 7 3 0 0.04 7.46 18.69 o 8 3 0 0.78 2.74 19.84 o 9 3 0 0.14 -5.52 33.00 o 10 3 0 164.32 190.39 33.94 o 0 4 0 378.87 414.06 36.77 o 1 4 0 356.35 372.62 10.67 o 2 4 0 6310.96 6999.76 78.44 o 3 4 0 16707.28 18623.30 54.50 o 4 4 0 975.18 1058.73 21.48 o 5 4 0 4586.85 4695.87 37.06 o 6 4 0 97.98 66.40 11.80 o 7 4 0 5497.82 5465.48 97.93 o 8 4 0 111.70 137.41 25.33 o 9 4 0 23.90 -30.91 31.55 o 10 4 0 154.07 149.11 23.78 o 1 5 0 1245.66 1138.94 14.38 o 2 5 0 40.00 14.83 9.62 o 3 5 0 592.28 630.85 14.99 o 4 5 0 1818.45 1917.16 23.16 o 5 5 0 386.63 320.35 10.95 o 6 5 0 3698.45 3679.78 56.43 o 7 5 0 302.31 324.53 14.34 o 8 5 0 147.33 127.82 13.67 o 9 5 0 37.80 20.06 31.31 o 10 5 0 48.32 61.16 26.83 o 0 6 0 1085.06 1409.71 21.55 o 1 6 0 1.50 0.28 11.61 o 2 6 0 8472.67 9349.13 92.09 o 3 6 0 369.07 464.24 19.05 o 4 6 0 37.78 27.08 9.63 o 5 6 0 26.94 30.26 12.28 o 6 6 0 244.30 226.11 11.69 o 7 6 0 1030.86 1051.69 26.90 o 8 6 0 182.32 184.15 14.29 o 9 6 0 104.63 67.45 23.79 o 10 6 0 3.82 24.26 34.34 o 1 7 0 5022.77 5539.01 29.44 o 2 7 0 189.25 204.84 7.99 o 3 7 0 1334.30 1441.96 30.03 o 4 7 0 3337.65 3793.99 31.89 o 5 7 0 31.09 -1.18 14.03 o 6 7 0 136.16 131.58 11.04 o 7 7 0 3.51 -12.40 18.23 o 8 7 0 99.16 85.71 15.17 o 9 7 0 25.43 -7.84 24.74 o 10 7 0 787.99 828.06 40.89 o 0 8 0 11511.69 11413.89 219.68 o 1 8 0 1040.55 1126.61 34.11 o 2 8 0 467.88 414.30 13.35 o 3 8 0 705.58 716.88 16.63 o 4 8 0 763.25 686.08 19.08 o 5 8 0 1593.02 1601.22 25.57 o 6 8 0 145.47 158.92 11.28 o 7 8 0 1844.32 1797.44 32.84 o 8 8 0 53.54 61.89 18.07 o 9 8 0 338.70 340.00 25.14 o 10 8 0 16.21 43.30 35.99 o 1 9 0 35.96 35.52 6.99 o 2 9 0 2235.54 2311.44 27.04 o 3 9 0 3644.75 4096.59 59.88 o 4 9 0 7991.85 8136.25 98.47 o 5 9 0 117.34 117.04 13.37 o 6 9 0 33.11 28.32 14.00 o 7 9 0 61.71 92.43 15.43 o 8 9 0 225.83 187.57 15.38 o 9 9 0 107.10 115.81 22.17 o 10 9 0 0.01 -8.25 61.91 o 0 10 0 1134.87 1182.41 44.00 o 1 10 0 237.24 230.56 8.16 o 2 10 0 37.44 -8.56 11.52 o 3 10 0 3434.65 3515.81 54.16 o 4 10 0 1043.63 1064.97 21.91 o 5 10 0 0.28 21.93 14.95 o 6 10 0 1.62 6.91 17.62 o 7 10 0 1006.69 1142.51 29.61 o 8 10 0 944.31 1000.33 43.29 o 9 10 0 0.42 12.60 31.67 o 10 10 0 0.85 -8.11 35.73 o 1 11 0 623.87 634.30 16.42 o 2 11 0 38.89 61.67 7.92 o 3 11 0 455.17 457.78 14.80 o 4 11 0 70.39 107.26 16.42 o 5 11 0 321.76 389.58 13.63 o 6 11 0 619.67 566.57 18.65 o 7 11 0 528.69 538.49 18.42 o 8 11 0 331.35 378.23 24.34 o 9 11 0 325.89 317.18 25.29 o 10 11 0 1.11 1.85 36.32 o 0 12 0 15196.05 15120.35 592.42 o 1 12 0 14929.11 15635.00 346.02 o 2 12 0 3885.90 3798.17 82.26 o 3 12 0 1347.20 1249.92 22.36 o 4 12 0 239.60 206.72 10.68 o 5 12 0 154.64 134.30 11.35 o 6 12 0 275.01 256.26 14.34 o 7 12 0 369.13 338.14 16.50 o 8 12 0 609.08 608.44 57.83 o 9 12 0 143.52 124.49 49.34 o 1 13 0 271.23 315.41 11.11 o 2 13 0 42.63 67.04 9.15 o 3 13 0 1614.12 1742.93 25.68 o 4 13 0 828.81 717.35 20.63 o 5 13 0 915.55 940.83 43.09 o 6 13 0 3771.10 3547.67 73.58 o 7 13 0 1503.98 1395.68 50.89 o 8 13 0 4.59 5.48 32.84 o 9 13 0 525.65 435.59 28.20 o 0 14 0 3108.21 2911.10 184.48 o 1 14 0 1901.54 2034.95 39.92 o 2 14 0 319.46 353.24 12.28 o 3 14 0 261.90 265.42 12.48 o 4 14 0 69.77 86.16 12.53 o 5 14 0 831.63 813.77 26.85 o 6 14 0 171.87 190.98 15.33 o 7 14 0 725.77 729.64 28.52 o 8 14 0 425.71 409.38 24.88 o 9 14 0 458.59 439.17 29.05 o 1 15 0 9.33 17.43 19.05 o 2 15 0 16.21 26.11 11.92 o 3 15 0 75.67 61.03 12.79 o 4 15 0 207.87 172.43 11.29 o 5 15 0 17.09 2.63 17.55 o 6 15 0 2.34 -5.63 19.51 o 7 15 0 7.11 18.33 31.52 o 8 15 0 10.07 26.15 23.77 o 9 15 0 12.55 -4.50 36.37 o 0 16 0 3143.85 3115.55 123.20 o 1 16 0 3.79 9.61 13.73 o 2 16 0 233.59 200.99 10.59 o 3 16 0 10.65 -5.09 13.16 o 4 16 0 299.81 267.76 12.69 o 5 16 0 760.62 757.61 56.61 o 6 16 0 27.09 11.42 17.08 o 7 16 0 2078.70 2157.22 56.45 o 8 16 0 182.21 128.07 23.54 o 9 16 0 0.47 37.71 34.19 o 1 17 0 340.25 355.01 13.17 o 2 17 0 24.97 42.11 11.37 o 3 17 0 15.57 49.38 29.59 o 4 17 0 20.65 33.03 16.61 o 5 17 0 13.69 -19.11 19.11 o 6 17 0 61.40 36.93 23.72 o 7 17 0 200.48 192.79 24.43 o 8 17 0 2.54 -34.63 34.63 o 0 18 0 6102.81 5982.93 334.71 o 1 18 0 53.12 45.65 13.63 o 2 18 0 1601.53 1489.20 27.97 o 3 18 0 908.36 926.66 35.07 o 4 18 0 54.86 13.22 18.88 o 5 18 0 1280.75 1185.15 30.49 o 6 18 0 30.52 54.93 22.89 o 7 18 0 1516.65 1274.51 51.32 o 8 18 0 101.83 243.21 84.54 o 1 19 0 212.53 211.22 12.33 o 2 19 0 46.97 59.40 14.43 o 3 19 0 52.59 42.08 15.95 o 4 19 0 579.54 541.70 25.58 o 5 19 0 274.26 187.30 21.32 o 6 19 0 368.59 372.21 24.45 o 7 19 0 104.08 102.67 29.86 o 8 19 0 35.32 59.38 23.70 o 0 20 0 1.39 -6.00 23.51 o 1 20 0 36.59 22.74 14.86 o 2 20 0 148.75 114.49 12.64 o 3 20 0 50.00 30.37 16.24 o 4 20 0 7.73 12.90 19.54 o 5 20 0 357.36 390.93 23.78 o 6 20 0 126.16 143.28 56.88 o 7 20 0 12.16 -7.78 35.78 o 1 21 0 198.66 230.31 13.42 o 2 21 0 17.15 20.68 16.98 o 3 21 0 2.42 21.60 18.62 o 4 21 0 90.29 43.42 31.07 o 5 21 0 0.57 -0.40 24.27 o 6 21 0 53.65 21.54 33.95 o 7 21 0 9.09 69.50 28.66 o 0 22 0 872.86 882.66 37.71 o 1 22 0 504.27 489.75 18.12 o 2 22 0 484.22 416.05 16.02 o 3 22 0 985.11 957.45 42.87 o 4 22 0 66.62 23.39 30.63 o 5 22 0 805.89 811.16 47.46 o 6 22 0 153.52 208.90 34.57 o 1 23 0 8.42 -4.53 28.66 o 2 23 0 152.51 164.25 20.43 o 3 23 0 13.55 -30.38 30.38 o 4 23 0 146.70 135.35 21.55 o 5 23 0 189.50 193.12 24.22 o 6 23 0 82.63 65.19 27.98 o 0 24 0 168.69 144.57 29.54 o 1 24 0 52.48 93.24 20.45 o 2 24 0 389.78 362.05 23.78 o 3 24 0 8.80 33.20 27.34 o 4 24 0 50.69 35.16 33.77 o 5 24 0 136.71 179.43 49.66 o 1 25 0 103.92 92.92 21.97 o 2 25 0 6.37 -33.55 33.55 o 3 25 0 6.40 44.54 31.99 o 4 25 0 337.57 332.60 25.48 o 5 25 0 2.63 3.11 35.28 o 0 26 0 2803.03 3233.93 98.06 o 1 26 0 101.79 114.33 23.54 o 2 26 0 19.67 23.79 35.10 o 3 26 0 480.61 588.10 29.78 o 4 26 0 100.52 151.31 66.31 o 1 27 0 364.67 390.95 26.44 o 2 27 0 254.09 289.29 33.31 o 3 27 0 3.03 -9.38 35.23 o 0 28 0 467.50 433.71 39.60 o 1 28 0 374.64 462.96 28.22 o -10 1 1 608.65 636.10 45.26 o -9 1 1 631.11 699.59 50.91 o -8 1 1 975.04 1011.79 39.32 o -7 1 1 942.80 968.22 51.54 o -6 1 1 431.69 475.22 22.65 o -5 1 1 1183.31 1395.11 71.97 o -4 1 1 2264.80 2199.46 52.48 o -3 1 1 2853.18 3049.83 71.66 o -2 1 1 32197.52 31870.97 975.52 o -1 1 1 2873.94 2341.95 70.71 o 1 1 1 128.01 109.66 6.67 o 2 1 1 57274.39 63256.49 2185.50 o 3 1 1 16456.30 19908.84 526.42 o 4 1 1 6003.86 6121.71 128.23 o 5 1 1 2608.40 3151.75 43.55 o 6 1 1 1864.02 1942.57 40.44 o 7 1 1 264.96 271.92 18.89 o 8 1 1 243.30 241.40 20.00 o 9 1 1 178.97 229.42 31.43 o 10 1 1 231.72 335.02 35.20 o -10 2 1 780.84 807.07 56.57 o -9 2 1 722.70 685.13 49.03 o -8 2 1 1596.68 1767.21 70.40 o -7 2 1 318.82 329.33 19.33 o -6 2 1 5.77 0.70 25.14 o -5 2 1 5528.79 5670.48 92.40 o -4 2 1 902.99 886.24 32.06 o -3 2 1 364.74 285.99 14.49 o -2 2 1 2804.38 2831.04 148.03 o -1 2 1 21844.94 22734.38 242.00 o 0 2 1 125.84 125.59 6.43 o 1 2 1 14461.42 15044.67 143.94 o 2 2 1 2760.66 2100.43 97.11 o 3 2 1 24080.46 25856.52 708.39 o 4 2 1 3365.26 4234.46 81.08 o 5 2 1 3901.31 3699.05 46.67 o 6 2 1 21.72 32.33 16.94 o 7 2 1 116.84 122.64 17.76 o 8 2 1 164.59 169.34 20.22 o 9 2 1 395.87 439.99 33.94 o 10 2 1 45.86 49.03 49.66 o -10 3 1 107.34 133.25 34.57 o -9 3 1 45.38 46.51 43.37 o -8 3 1 1571.70 1542.08 89.88 o -7 3 1 519.57 517.15 27.97 o -6 3 1 93.21 100.33 31.43 o -5 3 1 1095.81 1103.58 62.86 o -4 3 1 0.87 22.51 16.22 o -3 3 1 4887.21 5051.69 108.11 o -2 3 1 243.77 279.69 14.22 o -1 3 1 2885.77 3715.93 60.34 o 0 3 1 644.04 528.64 26.09 o 1 3 1 15442.25 17241.57 51.33 o 2 3 1 14629.56 16086.59 495.93 o 3 3 1 440.40 365.45 25.46 o 4 3 1 1117.61 834.57 24.88 o 5 3 1 2547.53 2662.33 42.22 o 6 3 1 2674.08 2594.40 46.00 o 7 3 1 2313.41 2310.50 49.33 o 8 3 1 858.67 902.08 64.11 o 9 3 1 324.56 299.82 33.94 o 10 3 1 40.50 57.83 49.66 o -10 4 1 84.37 89.88 33.94 o -9 4 1 350.84 370.85 33.31 o -8 4 1 103.26 117.99 26.71 o -7 4 1 389.06 453.67 25.77 o -6 4 1 104.37 132.80 15.03 o -5 4 1 631.66 745.69 26.82 o -4 4 1 1511.24 1490.67 68.20 o -3 4 1 139.92 52.87 22.63 o -2 4 1 51557.50 49121.61 768.41 o -1 4 1 3543.30 3692.31 88.31 o 0 4 1 59.18 121.98 23.26 o 1 4 1 95.88 199.96 20.43 o 2 4 1 306.40 467.65 18.44 o 3 4 1 2686.54 2186.22 93.34 o 4 4 1 1450.91 1550.55 38.66 o 5 4 1 2345.22 2294.90 39.99 o 6 4 1 40.13 8.28 23.26 o 7 4 1 0.49 -10.44 41.80 o 8 4 1 95.93 56.22 21.98 o 9 4 1 211.58 231.31 32.69 o 10 4 1 72.80 59.08 32.69 o -10 5 1 24.76 61.60 33.31 o -9 5 1 17.00 20.11 42.11 o -8 5 1 198.76 179.60 20.22 o -7 5 1 700.54 732.24 32.56 o -6 5 1 787.46 869.44 31.10 o -5 5 1 1519.82 1848.84 36.22 o -4 5 1 8477.06 9157.63 73.23 o -3 5 1 434.43 513.86 20.88 o -2 5 1 77.41 57.58 10.22 o -1 5 1 17220.00 17529.53 274.99 o 0 5 1 149.56 171.60 9.10 o 1 5 1 24.55 -10.23 14.65 o 2 5 1 3718.16 4001.69 34.87 o 3 5 1 2348.07 2655.17 33.54 o 4 5 1 357.74 260.68 14.14 o 5 5 1 2042.32 2529.86 91.46 o 6 5 1 509.90 461.43 29.86 o 7 5 1 97.25 30.59 28.85 o 8 5 1 55.08 2.73 28.91 o 9 5 1 116.95 115.03 28.91 o 10 5 1 20.49 45.88 47.14 o -10 6 1 1242.50 1220.66 78.57 o -9 6 1 5.93 16.97 44.00 o -8 6 1 403.43 410.25 22.73 o -7 6 1 1304.28 1294.89 57.83 o -6 6 1 9.43 12.60 21.92 o -5 6 1 2988.01 3085.23 44.67 o -4 6 1 22.99 27.57 27.97 o -3 6 1 5761.48 5562.42 214.97 o -2 6 1 4840.91 4512.21 131.37 o -1 6 1 11924.53 12216.83 391.28 o 0 6 1 1171.29 1189.36 28.29 o 1 6 1 21429.96 21365.79 520.45 o 2 6 1 258.63 380.14 18.00 o 3 6 1 14.36 0.11 15.77 o 4 6 1 314.90 398.31 48.08 o 5 6 1 457.86 446.22 20.74 o 6 6 1 95.28 117.84 15.33 o 7 6 1 192.02 136.08 18.89 o 8 6 1 557.76 528.65 25.98 o 9 6 1 87.54 116.91 30.80 o 10 6 1 138.98 175.37 35.20 o -10 7 1 58.15 19.49 51.54 o -9 7 1 237.89 314.28 33.31 o -8 7 1 597.17 530.98 26.44 o -7 7 1 372.26 368.18 32.69 o -6 7 1 1137.37 1189.75 35.97 o -5 7 1 121.92 125.36 13.55 o -4 7 1 18058.32 17928.85 488.08 o -3 7 1 490.65 529.01 21.11 o -2 7 1 926.55 1043.17 22.89 o -1 7 1 28428.59 29457.24 1311.17 o 0 7 1 131.40 178.51 20.74 o 1 7 1 5048.21 5165.49 132.94 o 2 7 1 182.81 167.30 10.88 o 3 7 1 442.65 420.85 19.74 o 4 7 1 66.25 24.39 19.05 o 5 7 1 121.08 127.21 14.65 o 6 7 1 3439.43 3534.84 74.17 o 7 7 1 602.71 537.78 27.97 o 8 7 1 1464.78 1430.13 48.87 o 9 7 1 120.67 67.88 47.77 o 10 7 1 30.13 -20.11 52.80 o -10 8 1 384.78 467.02 38.34 o -9 8 1 9.86 21.37 45.88 o -8 8 1 547.27 566.63 28.64 o -7 8 1 250.26 215.81 19.99 o -6 8 1 493.63 488.64 25.46 o -5 8 1 63.35 13.18 28.29 o -4 8 1 574.00 701.00 64.43 o -3 8 1 424.56 604.39 24.20 o -2 8 1 4573.71 5076.52 162.80 o -1 8 1 556.43 401.60 30.80 o 0 8 1 46.88 45.25 9.99 o 1 8 1 18.39 -11.81 16.97 o 2 8 1 1229.02 1470.28 44.31 o 3 8 1 49.01 17.01 13.20 o 4 8 1 458.76 459.90 20.83 o 5 8 1 25.61 34.75 16.66 o 6 8 1 162.58 132.04 16.82 o 7 8 1 420.48 441.82 24.51 o 8 8 1 693.31 701.55 47.77 o 9 8 1 295.92 257.71 32.69 o 10 8 1 31.38 60.34 32.69 o -10 9 1 39.57 70.40 34.57 o -9 9 1 37.78 47.14 47.14 o -8 9 1 747.96 676.98 43.68 o -7 9 1 4.08 -0.59 20.36 o -6 9 1 130.55 155.01 17.07 o -5 9 1 69.12 52.00 14.65 o -4 9 1 509.36 464.98 22.63 o -3 9 1 32.54 60.61 11.77 o -2 9 1 18.19 44.12 18.23 o -1 9 1 596.24 563.60 20.43 o 0 9 1 89.90 46.53 10.19 o 1 9 1 95.26 66.47 24.83 o 2 9 1 138.38 150.70 25.14 o 3 9 1 1084.72 1109.62 27.55 o 4 9 1 0.02 2.96 18.52 o 5 9 1 981.31 987.04 32.41 o 6 9 1 7.78 14.41 24.87 o 7 9 1 15.72 -3.06 28.80 o 8 9 1 148.35 165.94 28.29 o 9 9 1 81.67 68.51 29.54 o 10 9 1 261.99 245.77 37.71 o -10 10 1 232.15 239.48 37.71 o -9 10 1 23.54 92.40 32.06 o -8 10 1 1063.27 1159.90 85.17 o -7 10 1 77.59 86.82 27.03 o -6 10 1 5252.80 4926.95 65.32 o -5 10 1 2316.23 2227.42 111.25 o -4 10 1 4896.53 4880.31 159.34 o -3 10 1 12.70 15.32 18.86 o -2 10 1 708.09 831.77 38.34 o -1 10 1 979.16 868.58 23.31 o 0 10 1 1262.45 1195.26 27.66 o 1 10 1 1204.73 1094.70 25.29 o 2 10 1 2578.72 2803.42 41.48 o 3 10 1 414.30 386.64 20.43 o 4 10 1 346.13 308.61 24.83 o 5 10 1 136.76 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