#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:23:16 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181014 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/94/2209411.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_2209411_Fobs loop_ _publ_author_name 'Bardajee, Ghasem Rezanejade' 'Winnik, Mitchell A.' 'Lough, Alan J.' _publ_section_title ; Succinimidyl 7-(diethylamino)-2-oxo-2H-chromene-3-carboxylate chloroform solvate ; _journal_coeditor_code BT2103 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3079 _journal_page_last o3081 _journal_volume 62 _journal_year 2006 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.429 _cell_angle_gamma 90.000 _cell_length_a 19.6010 _cell_length_b 9.3170 _cell_length_c 22.8070 _exptl_crystal_F_000 1968.00 _reflns_d_resolution_high 0.8358 _cod_data_source_file bt21032sup2.hkl _cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k0641 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 558.98 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 22122.64 19863.09 725.56 o 6 0 0 18760.92 16263.38 632.88 o 8 0 0 1234.64 977.15 99.33 o 10 0 0 3819.41 3759.70 228.06 o 12 0 0 6681.48 6801.26 472.32 o 14 0 0 290.29 233.66 223.14 o 16 0 0 1933.78 1511.00 389.59 o 18 0 0 259.04 68.18 161.33 o 20 0 0 389.93 311.09 170.59 o 22 0 0 393.36 264.80 209.64 o 3 1 0 2190.75 2003.38 94.31 o 5 1 0 82575.36 78897.59 1622.76 o 7 1 0 1365.15 2375.12 127.87 o 9 1 0 1463.98 1253.52 113.50 o 11 1 0 3423.29 3391.23 152.56 o 13 1 0 151.22 98.07 118.42 o 15 1 0 256.03 222.95 80.14 o 17 1 0 138.76 140.98 96.05 o 19 1 0 201.89 257.47 123.72 o 21 1 0 242.78 345.71 140.69 o 23 1 0 217.81 154.58 197.78 o 0 2 0 6317.40 6323.63 408.49 o 2 2 0 10909.61 8826.72 278.11 o 4 2 0 709.94 726.33 66.15 o 6 2 0 10951.68 10429.14 300.48 o 8 2 0 1606.90 2284.00 160.75 o 10 2 0 4842.61 5128.07 201.83 o 12 2 0 793.26 1176.47 205.01 o 14 2 0 593.53 764.90 100.10 o 16 2 0 1573.41 1478.98 146.58 o 18 2 0 1353.12 1150.34 156.90 o 20 2 0 155.87 72.42 142.43 o 22 2 0 207.99 151.98 200.19 o 1 3 0 17780.80 16397.22 1140.79 o 3 3 0 3501.87 3137.52 166.35 o 5 3 0 1086.40 1180.43 77.92 o 7 3 0 10939.50 11145.14 343.88 o 9 3 0 6150.59 6286.70 219.29 o 11 3 0 68.73 130.67 95.47 o 13 3 0 736.47 728.45 115.72 o 15 3 0 343.17 626.13 130.09 o 17 3 0 31.20 -92.09 92.09 o 19 3 0 0.06 0.10 158.34 o 21 3 0 349.53 335.10 161.43 o 0 4 0 41350.93 42897.64 1458.63 o 2 4 0 332.20 290.26 76.08 o 4 4 0 281.39 384.09 144.07 o 6 4 0 6507.82 7203.29 360.85 o 8 4 0 7014.70 7486.90 263.36 o 10 4 0 9280.12 9691.43 337.80 o 12 4 0 1451.69 1542.91 127.39 o 14 4 0 72.49 305.30 177.53 o 16 4 0 1077.32 842.62 123.34 o 18 4 0 78.97 156.32 135.20 o 20 4 0 159.00 -27.00 319.38 o 1 5 0 7168.48 7287.18 273.77 o 3 5 0 8295.10 8165.58 303.76 o 5 5 0 1255.60 1258.44 99.90 o 7 5 0 646.10 695.95 101.83 o 9 5 0 508.32 512.34 105.30 o 11 5 0 906.01 875.22 105.21 o 13 5 0 748.25 908.29 255.83 o 15 5 0 1533.02 1240.79 175.89 o 17 5 0 1070.98 846.29 219.29 o 19 5 0 0.01 -31.53 186.40 o 0 6 0 5933.29 6004.83 341.47 o 2 6 0 4.20 91.90 203.57 o 4 6 0 3100.31 3348.51 205.01 o 6 6 0 4987.53 5465.20 238.28 o 8 6 0 1055.80 2021.41 170.01 o 10 6 0 1360.08 1357.38 163.45 o 12 6 0 1112.79 1046.96 160.66 o 14 6 0 302.81 370.78 154.00 o 16 6 0 52.94 31.73 130.18 o 18 6 0 1.14 97.30 194.99 o 1 7 0 14183.90 16150.26 539.83 o 3 7 0 120.83 100.00 114.27 o 5 7 0 184.41 333.94 117.17 o 7 7 0 1748.11 1826.62 177.44 o 9 7 0 216.47 67.41 116.01 o 11 7 0 53.25 -42.43 105.21 o 13 7 0 27.10 -93.44 144.26 o 15 7 0 83.08 363.84 163.36 o 17 7 0 251.13 -168.08 168.08 o 0 8 0 565.61 272.04 192.77 o 2 8 0 4986.38 4861.82 274.25 o 4 8 0 8833.00 9414.38 465.77 o 6 8 0 94.00 199.42 113.69 o 8 8 0 731.02 739.06 159.98 o 10 8 0 359.71 124.69 134.91 o 12 8 0 112.16 137.51 155.35 o 14 8 0 596.33 423.43 222.57 o 16 8 0 64.46 133.94 196.24 o 1 9 0 549.83 442.14 141.47 o 3 9 0 3.23 270.69 129.22 o 5 9 0 172.09 647.45 178.40 o 7 9 0 190.07 569.24 238.67 o 9 9 0 842.16 1073.96 261.52 o 11 9 0 218.32 207.52 171.84 o 13 9 0 21.71 -62.68 237.80 o 0 10 0 2867.45 3758.92 555.55 o 2 10 0 153.96 267.41 253.52 o 4 10 0 731.30 1222.95 665.77 o 6 10 0 613.13 515.33 240.50 o 8 10 0 160.90 1.64 250.63 o 10 10 0 292.06 334.81 223.72 o 1 11 0 137.42 435.49 232.02 o 3 11 0 52.83 -5.21 181.77 o -23 1 1 126.76 -2.60 229.12 o -21 1 1 971.56 1014.56 162.68 o -19 1 1 75.97 26.62 107.71 o -17 1 1 2121.48 1902.22 157.47 o -15 1 1 650.96 755.93 104.24 o -13 1 1 510.76 469.82 74.64 o -11 1 1 20.34 32.98 86.60 o -9 1 1 2734.53 3116.88 132.21 o -7 1 1 7497.43 7160.76 231.15 o -5 1 1 16382.12 19400.51 1399.42 o -3 1 1 747.89 903.47 65.28 o -1 1 1 1950.85 1733.46 453.91 o 1 1 1 6026.99 1629.51 1401.93 o 3 1 1 15671.25 14027.79 534.23 o 5 1 1 8818.53 17391.44 5950.63 o 7 1 1 7236.21 8424.02 276.95 o 9 1 1 4910.53 4976.38 220.25 o 11 1 1 8611.59 8447.94 269.14 o 13 1 1 3435.18 3688.05 175.80 o 15 1 1 4023.27 3829.71 219.29 o 17 1 1 373.01 524.88 120.44 o 19 1 1 244.35 267.41 135.58 o 21 1 1 218.17 322.08 265.86 o 23 1 1 1678.04 1224.78 358.82 o -22 2 1 68.87 -299.42 299.42 o -20 2 1 1568.36 1428.74 150.43 o -18 2 1 7613.85 7783.52 356.80 o -16 2 1 347.71 212.92 112.15 o -14 2 1 1879.35 2000.29 140.69 o -12 2 1 31.61 96.82 94.99 o -10 2 1 4155.46 4419.97 195.28 o -8 2 1 6428.08 6950.25 216.97 o -6 2 1 1888.02 2566.73 196.82 o -4 2 1 1868.50 1871.27 97.59 o -2 2 1 10691.46 9990.76 281.10 o 0 2 1 32951.95 34190.40 1600.58 o 2 2 1 4388.55 2952.66 265.96 o 4 2 1 2287.38 2100.20 103.86 o 6 2 1 7410.89 6803.77 250.05 o 8 2 1 12240.03 12686.03 386.11 o 10 2 1 1164.40 779.17 89.59 o 12 2 1 5975.09 5955.17 236.93 o 14 2 1 1344.67 1460.75 131.53 o 16 2 1 2164.72 2223.53 241.18 o 18 2 1 148.77 161.14 124.01 o 20 2 1 80.29 168.08 162.78 o 22 2 1 516.53 217.74 158.15 o -21 3 1 104.31 -190.45 237.22 o -19 3 1 1611.17 1505.11 147.06 o -17 3 1 1138.95 1598.65 195.28 o -15 3 1 15634.08 18897.04 631.92 o -13 3 1 814.39 889.97 126.71 o -11 3 1 43.12 211.38 92.77 o -9 3 1 1136.43 886.98 120.44 o -7 3 1 7362.64 7856.52 271.75 o -5 3 1 593.42 461.72 65.57 o -3 3 1 6978.80 6061.15 237.71 o -1 3 1 3069.01 2962.59 150.24 o 1 3 1 2240.39 2196.43 99.81 o 3 3 1 2776.84 2660.47 120.06 o 5 3 1 15005.78 13409.37 693.44 o 7 3 1 2697.59 3413.99 279.85 o 9 3 1 53851.79 52353.88 1192.48 o 11 3 1 531.87 388.62 110.32 o 13 3 1 9472.09 9365.59 315.33 o 15 3 1 77.84 303.86 148.99 o 17 3 1 494.42 504.24 124.98 o 19 3 1 110.40 106.27 126.90 o 21 3 1 454.77 475.02 191.71 o -20 4 1 151.96 22.37 154.19 o -18 4 1 1419.66 1513.21 161.91 o -16 4 1 447.72 504.34 134.33 o -14 4 1 16984.07 20732.62 664.80 o -12 4 1 339.53 461.14 102.70 o -10 4 1 1083.95 1151.11 221.02 o -8 4 1 1440.36 2025.07 190.45 o -6 4 1 12183.64 11659.13 364.71 o -4 4 1 1021.33 735.97 97.20 o -2 4 1 369.28 370.20 89.87 o 0 4 1 3362.06 3631.73 175.12 o 2 4 1 2195.95 1781.01 113.40 o 4 4 1 2314.90 2212.54 134.04 o 6 4 1 763.66 1056.99 265.38 o 8 4 1 28537.74 29049.12 726.71 o 10 4 1 6496.25 6694.99 257.67 o 12 4 1 2527.58 2533.95 167.12 o 14 4 1 172.26 249.86 172.71 o 16 4 1 73.57 -20.64 104.05 o 18 4 1 142.84 151.78 140.69 o 20 4 1 343.54 155.93 345.81 o -19 5 1 500.59 395.37 150.14 o -17 5 1 206.86 259.88 122.37 o -15 5 1 72.60 3.28 87.56 o -13 5 1 55.12 153.71 158.82 o -11 5 1 392.36 280.71 106.46 o -9 5 1 163.21 244.07 101.93 o -7 5 1 110.36 159.79 89.97 o -5 5 1 515.01 589.49 97.40 o -3 5 1 37.22 264.13 117.55 o -1 5 1 621.48 947.64 172.52 o 1 5 1 2554.93 2213.99 136.64 o 3 5 1 4137.29 3955.94 170.01 o 5 5 1 4054.86 4175.99 178.69 o 7 5 1 583.78 421.99 109.06 o 9 5 1 2348.03 2338.19 197.78 o 11 5 1 107.39 37.70 113.79 o 13 5 1 284.29 220.54 110.32 o 15 5 1 106.16 220.25 115.14 o 17 5 1 43.28 -37.99 222.08 o 19 5 1 0.00 -40.89 298.84 o -18 6 1 440.18 627.97 199.33 o -16 6 1 206.32 597.20 164.71 o -14 6 1 209.84 70.68 183.90 o -12 6 1 384.61 325.55 131.82 o -10 6 1 0.18 1.45 106.56 o -8 6 1 7966.34 7792.20 317.45 o -6 6 1 1562.89 1697.49 273.58 o -4 6 1 7.65 2.51 204.15 o -2 6 1 5193.93 5478.60 256.12 o 0 6 1 2.77 -57.76 91.90 o 2 6 1 10512.32 10060.67 375.31 o 4 6 1 61.24 -29.89 94.50 o 6 6 1 422.68 696.14 168.18 o 8 6 1 5748.57 6226.82 272.04 o 10 6 1 895.55 811.48 132.88 o 12 6 1 220.50 186.11 117.94 o 14 6 1 239.73 348.12 110.90 o 16 6 1 221.81 337.80 134.04 o 18 6 1 286.67 230.18 302.60 o -17 7 1 391.39 237.22 181.10 o -15 7 1 1680.02 1859.40 315.82 o -13 7 1 21.58 207.04 135.29 o -11 7 1 10.59 40.02 91.71 o -9 7 1 651.68 261.52 122.18 o -7 7 1 329.33 509.45 138.28 o -5 7 1 986.16 1070.01 124.59 o -3 7 1 609.95 761.81 137.22 o -1 7 1 7259.57 7392.78 324.88 o 1 7 1 969.65 1480.91 156.32 o 3 7 1 4723.68 4881.40 278.21 o 5 7 1 3702.30 3575.41 209.55 o 7 7 1 173.10 279.17 114.18 o 9 7 1 5874.97 6053.82 327.58 o 11 7 1 231.96 145.90 175.80 o 13 7 1 1323.19 1447.83 181.68 o 15 7 1 232.99 -92.57 208.58 o 17 7 1 53.41 -82.16 223.24 o -16 8 1 39.47 -15.81 470.11 o -14 8 1 171.86 52.75 443.11 o -12 8 1 351.99 212.44 207.52 o -10 8 1 73.05 71.55 158.82 o -8 8 1 718.48 638.57 119.87 o -6 8 1 52.83 78.11 138.96 o -4 8 1 3028.63 3458.15 285.82 o -2 8 1 4858.08 4855.65 266.25 o 0 8 1 232.75 507.72 142.53 o 2 8 1 2465.03 2205.40 182.06 o 4 8 1 527.61 651.69 122.57 o 6 8 1 536.43 593.83 143.68 o 8 8 1 131.19 409.64 216.78 o 10 8 1 2233.61 2344.17 232.40 o 12 8 1 566.59 712.54 197.20 o 14 8 1 476.05 475.80 205.69 o 16 8 1 19.61 32.69 259.88 o -13 9 1 117.55 230.57 177.34 o -11 9 1 0.63 115.14 365.86 o -9 9 1 117.90 -0.39 177.24 o -7 9 1 1362.46 1141.47 194.70 o -5 9 1 8.11 24.40 195.08 o -3 9 1 16.98 241.08 130.76 o -1 9 1 254.67 209.35 139.54 o 1 9 1 661.12 589.49 172.81 o 3 9 1 316.19 176.09 120.35 o 5 9 1 78.60 207.62 216.78 o 7 9 1 386.34 632.98 328.45 o 9 9 1 11.82 -332.79 333.46 o 11 9 1 109.64 -69.24 229.22 o 13 9 1 187.54 225.94 325.84 o -10 10 1 17.36 139.44 252.94 o -8 10 1 233.82 124.20 173.96 o -6 10 1 415.78 235.29 199.42 o -4 10 1 30.20 264.42 163.07 o -2 10 1 41.29 51.30 215.04 o 0 10 1 149.46 210.13 254.00 o 2 10 1 71.85 165.96 230.86 o 4 10 1 329.68 136.26 216.30 o 6 10 1 246.35 571.36 290.74 o 8 10 1 38.57 27.19 198.46 o 10 10 1 0.68 -12.34 279.56 o -3 11 1 53.83 -243.97 243.97 o -1 11 1 30.23 106.46 452.27 o 1 11 1 161.64 84.19 211.19 o 3 11 1 7.51 -25.94 256.12 o -22 0 2 15.00 21.60 163.16 o -20 0 2 25.55 184.28 271.26 o -18 0 2 7265.09 7590.75 727.39 o -16 0 2 5008.32 4598.56 338.48 o -14 0 2 60.42 240.31 130.67 o -12 0 2 3489.94 3569.73 235.49 o -10 0 2 32685.77 32906.41 1063.94 o -8 0 2 1585.86 1310.03 168.56 o -6 0 2 312457.47 293742.03 9809.66 o -4 0 2 38351.72 35875.84 1138.67 o -2 0 2 3205.77 2675.99 152.36 o 2 0 2 2324.67 847.93 1060.75 o 4 0 2 10241.10 10055.56 621.41 o 6 0 2 57843.47 56303.45 1850.73 o 8 0 2 6131.41 5663.36 288.62 o 10 0 2 43.59 10.32 97.78 o 12 0 2 9763.98 10990.85 533.37 o 14 0 2 8789.96 9564.04 515.82 o 16 0 2 3957.72 3652.75 432.59 o 18 0 2 1103.13 1065.19 205.50 o 20 0 2 3334.94 2626.62 761.91 o 22 0 2 90.15 100.48 211.86 o -23 1 2 524.13 747.93 170.40 o -21 1 2 139.03 355.16 158.82 o -19 1 2 245.85 -23.63 107.52 o -17 1 2 1127.04 974.83 116.49 o -15 1 2 57.95 210.70 89.97 o -13 1 2 1112.34 929.41 104.15 o -11 1 2 3032.37 3125.46 133.94 o -9 1 2 5605.02 5114.09 221.41 o -7 1 2 9514.85 9648.23 302.31 o -5 1 2 170277.45 157566.06 3039.83 o -3 1 2 3749.78 3013.79 99.52 o -1 1 2 3776.40 1654.68 202.12 o 1 1 2 21530.72 18087.78 955.45 o 3 1 2 44251.33 39676.43 1254.00 o 5 1 2 31149.82 33215.28 859.98 o 7 1 2 726.74 1600.87 106.85 o 9 1 2 2236.88 1133.46 248.70 o 11 1 2 375.13 425.84 108.10 o 13 1 2 3644.38 3504.73 170.30 o 15 1 2 538.74 679.65 150.72 o 17 1 2 7.99 4.63 134.91 o 19 1 2 3605.41 3606.08 252.75 o 21 1 2 655.06 442.43 185.92 o 23 1 2 68.25 -195.66 195.66 o -22 2 2 38.55 84.09 174.45 o -20 2 2 473.98 378.21 118.03 o -18 2 2 136.60 138.38 116.01 o -16 2 2 815.56 526.91 118.52 o -14 2 2 77.84 143.30 78.88 o -12 2 2 9425.57 10507.54 334.52 o -10 2 2 0.41 -72.23 81.10 o -8 2 2 9078.37 10381.02 334.33 o -6 2 2 9800.70 9397.89 269.82 o -4 2 2 1078.12 955.16 70.01 o -2 2 2 3484.98 772.90 177.24 o 0 2 2 2492.17 3313.70 229.51 o 2 2 2 26609.53 23449.12 634.14 o 4 2 2 87.83 69.53 55.64 o 6 2 2 2269.10 2378.50 108.39 o 8 2 2 6026.47 5876.09 208.20 o 10 2 2 5503.02 5661.92 213.89 o 12 2 2 1071.97 1220.06 97.20 o 14 2 2 3.50 112.54 92.09 o 16 2 2 32.55 112.63 113.89 o 18 2 2 210.40 187.17 110.13 o 20 2 2 293.05 244.65 236.74 o 22 2 2 14.48 -146.29 206.27 o -21 3 2 284.06 89.49 149.37 o -19 3 2 193.07 139.63 123.14 o -17 3 2 596.20 480.33 104.92 o -15 3 2 2251.99 2272.71 181.39 o -13 3 2 1532.03 1649.47 126.23 o -11 3 2 964.95 1167.89 163.65 o -9 3 2 7646.47 5874.26 792.87 o -7 3 2 8403.79 8003.67 350.34 o -5 3 2 8748.49 8663.95 466.25 o -3 3 2 752.25 806.85 59.02 o -1 3 2 19975.77 18478.23 499.81 o 1 3 2 13107.68 12262.89 374.35 o 3 3 2 1024.19 1334.91 153.33 o 5 3 2 1046.74 1158.44 112.05 o 7 3 2 1382.57 1975.80 122.18 o 9 3 2 5865.19 5830.87 214.85 o 11 3 2 2091.99 1870.69 129.60 o 13 3 2 227.00 135.10 118.90 o 15 3 2 50.02 -19.19 103.18 o 17 3 2 556.62 497.11 111.67 o 19 3 2 1639.74 1770.78 200.48 o 21 3 2 153.51 457.09 440.98 o -20 4 2 354.53 260.37 138.86 o -18 4 2 80.14 -110.41 110.41 o -16 4 2 1737.79 1534.43 141.95 o -14 4 2 503.59 465.57 97.01 o -12 4 2 1273.61 1199.23 110.80 o -10 4 2 9.66 18.90 105.88 o -8 4 2 5632.07 9027.01 440.31 o -6 4 2 5779.47 5601.84 211.48 o -4 4 2 11229.51 10923.54 323.63 o -2 4 2 11759.09 11007.44 396.05 o 0 4 2 1859.26 2024.79 124.30 o 2 4 2 2204.92 1385.63 182.93 o 4 4 2 26291.32 25430.41 710.90 o 6 4 2 961.81 654.39 89.20 o 8 4 2 114.15 40.60 67.12 o 10 4 2 184.01 136.26 94.99 o 12 4 2 22.93 -103.38 103.38 o 14 4 2 410.39 845.90 130.09 o 16 4 2 143.00 11.86 131.73 o 18 4 2 167.85 110.13 253.71 o 20 4 2 299.30 529.80 227.97 o -19 5 2 0.68 9.45 141.27 o -17 5 2 114.98 327.97 150.53 o -15 5 2 205.92 467.41 123.63 o -13 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