#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:55:18 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181119 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/99/2219941.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_2219941_Fobs loop_ _publ_author_name 'Zhu, Fengxia' 'An, Li-Tao' 'Xia, Min' 'Zhou, Jian-Feng' _publ_section_title ; Ethyl 3,7-dichloroquinoline-8-carboxylate ; _journal_coeditor_code LX2075 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2241 _journal_volume 64 _journal_year 2008 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 25.4806 _cell_length_b 25.4806 _cell_length_c 7.3497 _exptl_crystal_F_000 2208.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file lx2075Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 IN I4(1)/A' _shelx_refln_list_code 4 _shelx_f_calc_maximum 562.16 _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, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 0 2 0 14600.56 13553.65 341.70 o 2 2 0 72232.95 69734.69 729.56 o -2 4 0 80376.67 78967.34 645.78 o 0 4 0 9026.67 8195.63 84.34 o 2 4 0 4013.17 4132.64 61.90 o 4 4 0 39305.65 38456.03 410.64 o -4 6 0 316026.91 301315.59 2599.24 o -2 6 0 30743.02 29624.61 275.84 o 0 6 0 31908.69 31011.44 307.33 o 2 6 0 6223.39 6098.06 73.15 o 4 6 0 3128.23 3212.22 56.88 o 6 6 0 1345.17 1206.07 30.45 o -6 8 0 5118.24 5634.18 73.61 o -4 8 0 28825.55 26830.26 227.64 o -2 8 0 18810.76 18090.69 170.94 o 0 8 0 72461.42 70424.27 619.89 o 2 8 0 82263.96 81245.80 658.26 o 4 8 0 78673.09 75448.98 719.52 o 6 8 0 35914.33 36446.30 319.19 o 8 8 0 1202.23 1277.54 36.34 o -8 10 0 1940.03 2008.16 42.86 o -6 10 0 172.17 85.49 17.59 o -4 10 0 627.02 713.46 28.91 o -2 10 0 52110.13 53264.18 488.66 o 0 10 0 5326.78 5875.67 84.65 o 2 10 0 175244.06 172794.84 1374.84 o 4 10 0 1035.75 802.04 29.24 o 6 10 0 1732.10 1478.51 38.22 o 8 10 0 24731.06 26505.86 249.98 o 10 10 0 17734.79 18599.82 202.31 o -10 12 0 1342.44 1390.65 45.12 o -8 12 0 62512.50 64534.52 554.76 o -6 12 0 27975.86 28178.87 288.42 o -4 12 0 68973.08 71897.51 643.49 o -2 12 0 41199.24 42401.77 398.17 o 0 12 0 7909.06 7934.29 106.05 o 2 12 0 38380.83 39859.26 350.66 o 4 12 0 244.24 133.58 17.24 o 6 12 0 4964.81 5446.25 96.20 o 8 12 0 90.84 6.63 13.88 o 10 12 0 29819.35 28436.50 311.06 o 12 12 0 7139.44 7209.80 124.82 o -12 14 0 7347.07 7355.72 121.81 o -10 14 0 38.51 66.80 20.52 o -8 14 0 4099.40 4252.44 92.77 o -6 14 0 14713.38 13383.11 158.80 o -4 14 0 1214.31 882.48 37.40 o -2 14 0 3583.96 3605.11 62.66 o 0 14 0 54382.06 56833.20 530.44 o 2 14 0 100.15 41.26 18.66 o 4 14 0 1562.21 1257.49 45.88 o 6 14 0 8272.46 8261.06 114.63 o 8 14 0 8195.74 7782.24 172.05 o 10 14 0 7546.94 8108.54 125.99 o 12 14 0 10599.05 10707.50 175.41 o 14 14 0 19202.30 18206.67 353.49 o -14 16 0 92.76 64.79 32.54 o -12 16 0 487.47 494.87 126.36 o -10 16 0 1256.74 1302.67 53.13 o -8 16 0 7492.13 6896.67 113.79 o -6 16 0 13499.50 13881.41 180.91 o -4 16 0 1086.37 1177.67 61.02 o -2 16 0 34703.58 34113.09 338.36 o 0 16 0 4630.47 4247.07 77.18 o 2 16 0 21416.26 20580.31 240.12 o 4 16 0 6720.59 6285.06 104.99 o 6 16 0 2650.45 2692.36 89.37 o 8 16 0 98.32 147.41 26.93 o 10 16 0 340.50 304.76 39.50 o 12 16 0 6507.80 6683.22 148.40 o 14 16 0 8174.92 7968.36 167.50 o 16 16 0 2264.61 2541.59 104.30 o -16 18 0 940.17 1216.45 103.65 o -14 18 0 1023.06 1117.67 69.42 o -12 18 0 1156.50 1284.44 138.25 o -10 18 0 593.83 592.20 58.86 o -8 18 0 27031.66 25779.61 300.13 o -6 18 0 357.16 274.61 31.31 o -4 18 0 296.24 362.69 38.64 o -2 18 0 1235.59 1217.49 58.66 o 0 18 0 7860.07 7648.92 122.38 o 2 18 0 592.48 426.93 59.35 o 4 18 0 7.43 -16.23 20.68 o 6 18 0 10113.34 10263.88 186.62 o 8 18 0 10053.45 10110.47 187.73 o 10 18 0 2.14 -25.59 25.59 o 12 18 0 98.35 62.84 32.43 o 14 18 0 9253.77 9230.93 190.35 o 16 18 0 165.77 209.31 44.55 o 18 18 0 1062.30 1198.58 124.27 o -18 20 0 137.62 138.46 57.57 o -16 20 0 1.44 -9.52 42.77 o -14 20 0 2.80 -3.75 38.94 o -12 20 0 1788.75 1823.75 162.04 o -10 20 0 777.09 851.75 98.39 o -8 20 0 14812.73 14263.73 256.32 o -6 20 0 1451.53 1609.94 69.93 o -4 20 0 60.40 126.97 31.35 o -2 20 0 1511.76 1396.96 77.14 o 0 20 0 1482.77 1326.29 76.46 o 2 20 0 7380.42 6733.33 128.48 o 4 20 0 9875.30 10357.05 192.96 o 6 20 0 8807.66 8534.38 172.47 o 8 20 0 7810.01 8098.48 219.70 o 10 20 0 87.82 91.97 35.12 o 12 20 0 4943.39 4940.29 134.87 o 14 20 0 314.36 286.91 47.73 o 16 20 0 2221.55 2127.58 150.37 o 18 20 0 75.05 32.07 39.40 o 20 20 0 323.04 332.28 81.23 o -20 22 0 655.44 927.26 102.31 o -18 22 0 499.82 514.21 117.34 o -16 22 0 373.17 327.13 98.00 o -14 22 0 1334.09 1361.01 171.93 o -12 22 0 256.85 145.95 64.91 o -10 22 0 1006.17 664.78 130.22 o -8 22 0 2624.64 2418.14 358.38 o -6 22 0 9564.94 9651.15 226.78 o -4 22 0 1625.51 1657.17 74.51 o -2 22 0 4841.96 4679.26 200.27 o 0 22 0 1544.69 1454.67 60.27 o 2 22 0 2772.25 2783.65 96.14 o 4 22 0 6726.00 6026.24 144.54 o 6 22 0 48.90 20.76 32.22 o 8 22 0 571.75 620.33 58.17 o 10 22 0 468.50 452.61 56.23 o 12 22 0 1845.21 2011.72 96.86 o 14 22 0 859.25 1184.31 120.85 o 16 22 0 150.34 19.12 37.73 o 18 22 0 97.84 25.87 52.91 o 20 22 0 4.81 12.24 56.08 o 22 22 0 0.90 -23.26 53.23 o -22 24 0 229.80 165.42 136.42 o -20 24 0 325.11 489.28 90.97 o -18 24 0 264.18 311.10 75.73 o -16 24 0 152.16 151.51 61.23 o -14 24 0 528.71 693.83 111.85 o -12 24 0 1094.93 1158.43 125.18 o -10 24 0 448.59 374.26 84.30 o -8 24 0 730.36 567.76 202.98 o -6 24 0 482.97 550.16 89.34 o -4 24 0 677.05 597.59 69.06 o -2 24 0 734.26 929.15 72.71 o 0 24 0 11.63 4.60 31.76 o 2 24 0 197.19 112.08 48.54 o 4 24 0 1694.45 1496.75 147.29 o 6 24 0 235.45 91.56 36.71 o 8 24 0 24.69 7.49 35.31 o 10 24 0 653.43 572.53 106.32 o 12 24 0 404.54 530.31 70.10 o 14 24 0 491.59 655.24 68.69 o 16 24 0 17.96 13.54 40.57 o 18 24 0 192.85 265.01 68.20 o 20 24 0 517.51 634.75 97.84 o 22 24 0 5.32 -39.96 60.31 o -20 26 0 73.21 94.90 69.77 o -18 26 0 500.52 558.18 91.66 o -16 26 0 112.59 50.94 62.47 o -14 26 0 550.30 549.45 104.89 o -12 26 0 861.40 881.64 147.37 o -10 26 0 853.29 704.34 106.78 o -8 26 0 265.87 247.22 77.33 o -6 26 0 49.35 38.62 137.64 o -4 26 0 4.34 -20.09 85.12 o -2 26 0 379.91 305.48 54.20 o 0 26 0 428.78 348.07 50.83 o 2 26 0 183.23 339.90 48.21 o 4 26 0 5265.04 4983.56 141.30 o 6 26 0 5.90 34.59 36.35 o 8 26 0 2.52 -11.08 36.76 o 10 26 0 467.73 434.83 59.23 o 12 26 0 249.86 191.87 69.74 o 14 26 0 159.09 157.23 50.33 o 16 26 0 440.24 584.54 81.34 o 18 26 0 3.70 -3.03 63.48 o 20 26 0 360.77 355.04 150.46 o -16 28 0 262.10 223.52 76.89 o -14 28 0 6.83 65.61 77.28 o -12 28 0 287.46 231.43 124.20 o -10 28 0 195.41 228.21 86.25 o -8 28 0 108.99 101.00 74.92 o -6 28 0 2328.08 2414.77 143.57 o -4 28 0 425.22 543.11 82.45 o -2 28 0 91.49 134.82 47.01 o 0 28 0 193.96 217.74 55.26 o 2 28 0 24.44 -5.53 38.65 o 4 28 0 570.80 588.31 64.71 o 6 28 0 35.25 31.93 41.31 o 8 28 0 138.64 49.01 41.20 o 10 28 0 517.68 758.17 80.22 o 12 28 0 389.88 548.63 68.36 o 14 28 0 45.32 89.41 49.23 o 16 28 0 334.13 482.18 93.07 o -14 30 0 1.37 57.67 117.40 o -12 30 0 221.26 89.84 84.58 o -10 30 0 482.06 647.56 165.60 o -8 30 0 5.27 11.90 59.41 o -6 30 0 921.44 1194.28 116.17 o -4 30 0 13.05 99.29 61.34 o -2 30 0 65.39 47.18 59.31 o 0 30 0 98.56 100.28 52.75 o 2 30 0 320.09 345.29 63.46 o 4 30 0 368.99 391.33 60.63 o 6 30 0 28.57 7.92 45.38 o 8 30 0 209.70 230.76 54.52 o 10 30 0 74.14 107.34 50.37 o 12 30 0 0.16 -0.67 49.82 o 14 30 0 100.11 86.98 84.42 o -8 32 0 106.57 134.22 71.86 o -6 32 0 32.02 147.18 69.42 o -4 32 0 475.58 651.26 139.49 o -2 32 0 80.17 141.79 67.38 o 0 32 0 1091.36 1200.70 120.92 o 2 32 0 252.39 174.15 60.27 o 4 32 0 149.13 224.45 59.11 o 6 32 0 42.15 54.94 54.85 o 8 32 0 29.26 12.07 51.20 o 0 1 1 17502.97 16670.49 148.75 o -1 2 1 8316.24 8363.55 80.25 o 1 2 1 2925.16 2562.67 26.19 o -2 3 1 76.25 49.95 5.32 o 0 3 1 4506.92 4508.50 43.52 o 2 3 1 5381.46 5018.75 43.78 o -3 4 1 1060.07 1008.43 18.68 o -1 4 1 457.85 438.70 11.82 o 1 4 1 8417.13 8214.52 73.58 o 3 4 1 50.33 24.58 6.38 o -4 5 1 20914.96 20430.65 148.48 o -2 5 1 10193.44 9842.03 76.14 o 0 5 1 2538.70 2480.73 25.57 o 2 5 1 35285.56 33665.14 233.20 o 4 5 1 13533.88 12536.20 100.94 o -5 6 1 586.19 609.22 23.17 o -3 6 1 147.18 159.69 10.26 o -1 6 1 2012.84 2083.56 26.73 o 1 6 1 1968.80 2122.66 29.90 o 3 6 1 109.02 113.12 9.95 o 5 6 1 9985.32 9968.49 73.85 o -6 7 1 250.18 281.52 14.77 o -4 7 1 4200.89 4159.54 45.55 o -2 7 1 11094.10 11371.28 86.08 o 0 7 1 11.04 -2.42 6.08 o 2 7 1 3246.70 3366.60 35.84 o 4 7 1 4233.38 4393.44 44.67 o 6 7 1 3064.16 3105.43 43.86 o -7 8 1 159.37 162.01 11.48 o -5 8 1 652.84 633.98 17.29 o -3 8 1 4790.42 4591.25 46.32 o -1 8 1 7177.10 7395.95 58.54 o 1 8 1 672.75 648.54 16.27 o 3 8 1 14492.57 14690.43 107.54 o 5 8 1 1537.34 1427.63 31.39 o 7 8 1 2106.03 1946.33 28.82 o -8 9 1 73.05 82.89 11.24 o -6 9 1 6797.44 6939.53 64.64 o -4 9 1 333.92 286.12 15.31 o -2 9 1 37.20 16.65 8.56 o 0 9 1 422.32 421.49 14.63 o 2 9 1 487.51 540.25 15.59 o 4 9 1 9191.21 8898.92 73.88 o 6 9 1 228.56 181.09 16.78 o 8 9 1 1874.57 1896.98 27.26 o -9 10 1 158.25 155.43 12.42 o -7 10 1 39.00 24.56 9.55 o -5 10 1 3390.88 3309.05 41.19 o -3 10 1 1184.89 1217.26 25.86 o -1 10 1 2530.05 2667.60 32.76 o 1 10 1 60.62 56.13 8.60 o 3 10 1 63.85 52.38 8.35 o 5 10 1 164.68 244.12 13.10 o 7 10 1 1257.17 1394.24 27.23 o 9 10 1 88.28 108.70 10.65 o -10 11 1 2088.17 2091.89 33.83 o -8 11 1 24.03 25.86 9.58 o -6 11 1 303.32 328.12 16.56 o -4 11 1 714.74 717.18 21.33 o -2 11 1 11589.10 11688.64 96.42 o 0 11 1 1027.68 1047.77 22.44 o 2 11 1 2379.74 2497.26 33.63 o 4 11 1 3559.51 3896.61 42.66 o 6 11 1 2262.61 2414.40 32.61 o 8 11 1 30.88 20.53 9.03 o 10 11 1 824.51 886.49 26.47 o -11 12 1 52.98 51.31 14.46 o -9 12 1 411.75 473.30 24.51 o -7 12 1 164.12 169.72 13.47 o -5 12 1 7585.71 7873.92 73.21 o -3 12 1 534.21 533.83 19.03 o -1 12 1 225.52 227.26 13.28 o 1 12 1 1.98 6.61 8.04 o 3 12 1 157.46 187.82 12.44 o 5 12 1 10367.05 10513.42 88.50 o 7 12 1 12.27 25.31 9.51 o 9 12 1 4632.13 4267.77 58.05 o 11 12 1 289.18 301.47 21.45 o -12 13 1 0.09 -1.77 14.71 o -10 13 1 23.07 20.08 14.95 o -8 13 1 1134.80 1161.79 28.35 o -6 13 1 1836.70 1952.02 35.10 o -4 13 1 303.73 296.28 16.89 o -2 13 1 2.54 -5.31 8.93 o 0 13 1 2030.04 2067.78 34.16 o 2 13 1 15.39 -0.78 8.89 o 4 13 1 602.79 499.27 17.98 o 6 13 1 593.90 572.79 18.87 o 8 13 1 132.58 108.69 14.90 o 10 13 1 1827.88 1779.46 42.28 o 12 13 1 1150.04 1291.85 41.18 o -13 14 1 875.51 779.84 34.43 o -11 14 1 39.51 28.23 18.49 o -9 14 1 233.54 203.16 18.50 o -7 14 1 2156.07 2067.25 40.44 o -5 14 1 21.39 23.01 11.49 o -3 14 1 1.67 -8.44 9.89 o -1 14 1 4929.04 5122.83 54.79 o 1 14 1 325.98 337.09 17.55 o 3 14 1 2394.55 2389.70 35.62 o 5 14 1 2743.94 2952.73 41.52 o 7 14 1 832.46 882.96 27.66 o 9 14 1 434.55 452.02 25.24 o 11 14 1 454.97 508.56 38.79 o 13 14 1 1394.47 1410.00 43.04 o -14 15 1 5.43 -5.12 19.07 o -12 15 1 1228.52 1356.82 46.28 o -10 15 1 5398.01 5186.83 87.98 o -8 15 1 440.93 435.80 26.21 o -6 15 1 7.50 10.42 12.86 o -4 15 1 1299.24 1374.37 37.70 o -2 15 1 17.15 14.06 11.23 o 0 15 1 1111.00 1165.18 38.85 o 2 15 1 2692.59 2739.03 43.14 o 4 15 1 414.57 528.33 21.41 o 6 15 1 53.45 51.60 14.28 o 8 15 1 3.41 6.78 13.98 o 10 15 1 179.70 152.52 20.62 o 12 15 1 1019.38 1082.48 39.21 o 14 15 1 376.75 354.42 31.38 o -15 16 1 0.31 29.34 23.90 o -13 16 1 134.48 152.08 23.30 o -11 16 1 153.35 103.17 23.54 o -9 16 1 60.29 32.80 19.84 o -7 16 1 650.26 634.34 28.81 o -5 16 1 225.66 262.64 22.39 o -3 16 1 391.57 425.53 21.97 o -1 16 1 51.49 24.72 12.32 o 1 16 1 4021.45 4113.61 57.49 o 3 16 1 100.08 97.49 14.05 o 5 16 1 456.01 432.55 22.39 o 7 16 1 526.23 557.79 28.03 o 9 16 1 840.60 836.88 34.21 o 11 16 1 4286.97 4087.01 75.35 o 13 16 1 79.18 76.93 23.24 o 15 16 1 1676.52 1572.38 61.25 o -16 17 1 70.56 38.25 25.51 o -14 17 1 574.56 537.67 52.35 o -12 17 1 25.78 16.14 26.21 o -10 17 1 201.42 153.03 33.60 o -8 17 1 971.22 1070.57 44.14 o -6 17 1 787.93 826.04 36.21 o -4 17 1 61.09 51.78 15.86 o -2 17 1 197.17 140.29 17.35 o 0 17 1 1120.49 1153.36 37.70 o 2 17 1 463.07 446.42 22.08 o 4 17 1 36.42 60.32 14.80 o 6 17 1 409.25 471.13 27.48 o 8 17 1 249.30 245.35 24.35 o 10 17 1 290.89 255.82 25.85 o 12 17 1 1170.41 1206.21 51.86 o 14 17 1 934.18 932.82 49.04 o 16 17 1 55.93 77.60 27.35 o -17 18 1 359.40 387.04 40.87 o -15 18 1 280.64 272.15 49.62 o -13 18 1 291.28 291.23 40.97 o -11 18 1 480.46 514.57 36.86 o -9 18 1 1072.43 1188.25 58.79 o -7 18 1 331.55 270.05 29.23 o -5 18 1 1240.94 1333.52 48.83 o -3 18 1 64.91 70.14 16.08 o -1 18 1 289.59 362.89 23.43 o 1 18 1 423.37 416.66 28.30 o 3 18 1 141.52 203.05 21.51 o 5 18 1 2325.83 2476.25 73.43 o 7 18 1 9.63 -0.47 17.27 o 9 18 1 33.74 47.98 19.37 o 11 18 1 24.81 33.71 21.10 o 13 18 1 352.35 398.14 40.85 o 15 18 1 366.33 367.87 38.36 o 17 18 1 0.06 -22.35 25.69 o -18 19 1 11.09 -14.10 27.65 o -16 19 1 150.49 150.30 38.41 o -14 19 1 17.40 11.18 24.62 o -12 19 1 1387.65 1383.87 74.36 o -10 19 1 71.70 28.48 23.43 o -8 19 1 70.04 79.50 23.79 o -6 19 1 749.38 867.65 57.38 o -4 19 1 1034.22 1094.53 37.08 o -2 19 1 12.97 1.81 14.71 o 0 19 1 515.99 568.33 38.36 o 2 19 1 1986.02 2118.34 58.71 o 4 19 1 19.36 63.99 19.61 o 6 19 1 74.55 32.38 19.21 o 8 19 1 5.37 11.98 19.41 o 10 19 1 0.67 -9.95 19.93 o 12 19 1 219.73 155.20 34.69 o 14 19 1 540.08 541.12 39.39 o 16 19 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