#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:02:53 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181215 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/94/2229457.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_2229457_Fobs loop_ _publ_author_name 'Li, Jian' _publ_section_title ; Methanaminium 3,4,5,6-tetrachloro-2-(methoxycarbonyl)benzoate ; _journal_coeditor_code NC2219 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o605 _journal_volume 67 _journal_year 2011 _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 91.021 _cell_angle_gamma 90.000 _cell_length_a 14.3138 _cell_length_b 14.2231 _cell_length_c 6.7648 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8404 _cod_data_source_file nc2219Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 101207c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.93 _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 2 0 0 928.38 1071.58 25.54 o 3 0 0 6.56 1.17 1.73 o 4 0 0 178.55 216.52 18.76 o 5 0 0 24049.62 24105.12 331.79 o 6 0 0 575.06 553.49 20.22 o 7 0 0 840.77 803.20 21.78 o 8 0 0 99.41 101.30 32.55 o 9 0 0 3926.04 3809.47 68.53 o 10 0 0 179.41 194.78 19.52 o 11 0 0 165.13 174.34 35.48 o 12 0 0 4.83 -8.65 7.49 o 13 0 0 19.26 8.08 9.66 o 14 0 0 273.53 277.40 18.98 o 15 0 0 60.33 80.26 14.33 o 16 0 0 6.87 -22.00 15.74 o 17 0 0 361.65 387.31 37.70 o 2 1 0 2828.51 3170.32 47.84 o 3 1 0 169.35 155.94 5.05 o 4 1 0 7618.17 7836.30 254.92 o 5 1 0 20617.97 21124.29 448.07 o 6 1 0 0.61 3.75 2.95 o 7 1 0 264.49 230.25 9.10 o 8 1 0 134.52 133.18 7.23 o 9 1 0 1696.14 1758.96 41.71 o 10 1 0 814.62 794.53 18.20 o 11 1 0 136.08 133.92 10.03 o 12 1 0 1111.43 1097.60 27.75 o 13 1 0 29.56 27.41 6.90 o 14 1 0 174.19 195.22 13.28 o 15 1 0 27.74 21.79 10.27 o 16 1 0 11.97 11.41 9.33 o 17 1 0 6.77 -11.38 12.72 o 0 2 0 6409.17 6028.80 121.62 o 1 2 0 90.80 90.04 2.81 o 2 2 0 177.23 196.71 9.70 o 3 2 0 1506.90 1532.01 60.41 o 4 2 0 2553.19 2594.96 60.60 o 5 2 0 3736.31 3978.21 53.36 o 6 2 0 2673.54 2870.41 72.70 o 7 2 0 2813.69 2952.50 43.25 o 8 2 0 392.40 397.60 12.84 o 9 2 0 46.75 59.84 7.32 o 10 2 0 4947.28 4978.37 63.42 o 11 2 0 3.43 8.59 12.69 o 12 2 0 83.15 80.80 8.88 o 13 2 0 53.88 33.05 8.46 o 14 2 0 0.03 -6.33 7.12 o 15 2 0 36.02 11.13 8.82 o 16 2 0 629.04 678.26 26.13 o 1 3 0 0.20 -1.83 1.24 o 2 3 0 413.49 464.73 8.68 o 3 3 0 1169.09 1161.46 50.67 o 4 3 0 220.44 175.97 6.05 o 5 3 0 733.74 834.58 16.09 o 6 3 0 851.28 926.24 29.22 o 7 3 0 2.06 -4.25 3.21 o 8 3 0 2632.51 2734.10 59.17 o 9 3 0 0.41 6.30 8.33 o 10 3 0 4277.79 4343.25 63.81 o 11 3 0 1566.75 1644.31 77.14 o 12 3 0 12.28 3.71 7.08 o 13 3 0 514.29 508.45 21.98 o 14 3 0 70.96 54.92 10.67 o 15 3 0 873.67 889.50 28.72 o 16 3 0 179.62 182.58 17.12 o 0 4 0 350.93 390.42 9.04 o 1 4 0 424.42 451.32 7.51 o 2 4 0 445.57 503.03 8.14 o 3 4 0 72.19 81.37 5.90 o 4 4 0 273.90 282.46 9.40 o 5 4 0 186.71 222.86 7.67 o 6 4 0 54.97 57.58 8.46 o 7 4 0 482.78 486.16 13.36 o 8 4 0 685.42 703.34 17.43 o 9 4 0 300.27 301.69 12.02 o 10 4 0 586.45 631.41 24.89 o 11 4 0 16.44 3.78 8.09 o 12 4 0 53.77 54.56 12.87 o 13 4 0 68.38 57.72 10.48 o 14 4 0 1.42 -11.11 7.40 o 15 4 0 138.18 119.93 14.33 o 16 4 0 9.61 13.85 10.01 o 1 5 0 21.17 18.96 2.14 o 2 5 0 3368.92 3360.95 34.81 o 3 5 0 4880.48 4939.36 48.94 o 4 5 0 1.87 -1.42 2.05 o 5 5 0 1.66 9.18 3.59 o 6 5 0 128.69 113.57 6.64 o 7 5 0 179.05 159.92 7.91 o 8 5 0 2339.77 2466.43 39.64 o 9 5 0 431.81 419.84 19.83 o 10 5 0 1036.48 985.35 54.00 o 11 5 0 1513.68 1455.41 41.77 o 12 5 0 112.62 121.73 17.49 o 13 5 0 404.75 377.59 29.26 o 14 5 0 26.35 19.24 9.21 o 15 5 0 441.63 433.82 21.22 o 16 5 0 131.62 110.24 19.69 o 0 6 0 1801.58 1963.62 30.12 o 1 6 0 44.88 37.07 3.08 o 2 6 0 1423.89 1442.84 18.70 o 3 6 0 1848.16 1861.51 32.65 o 4 6 0 1580.14 1743.53 23.22 o 5 6 0 320.62 252.02 8.50 o 6 6 0 1186.30 1094.57 20.97 o 7 6 0 444.97 352.08 17.17 o 8 6 0 999.93 1019.07 51.00 o 9 6 0 442.18 468.73 21.57 o 10 6 0 1011.30 996.57 46.58 o 11 6 0 49.75 62.61 19.30 o 12 6 0 4.91 -2.82 14.98 o 13 6 0 31.93 24.28 14.43 o 14 6 0 20.63 10.39 11.01 o 15 6 0 5.40 3.59 11.35 o 1 7 0 681.05 603.78 10.56 o 2 7 0 892.52 910.68 13.30 o 3 7 0 704.98 692.68 12.32 o 4 7 0 2417.27 2682.56 31.41 o 5 7 0 4031.51 4052.36 55.35 o 6 7 0 754.38 734.92 37.92 o 7 7 0 449.90 487.88 30.29 o 8 7 0 445.01 429.58 20.36 o 9 7 0 235.00 211.89 15.57 o 10 7 0 9.80 5.24 8.43 o 11 7 0 0.70 -2.25 8.05 o 12 7 0 343.81 282.19 19.91 o 13 7 0 200.72 225.11 47.31 o 14 7 0 262.73 317.49 24.28 o 15 7 0 115.24 123.93 20.14 o 0 8 0 15281.61 14795.58 176.69 o 1 8 0 250.30 241.63 6.99 o 2 8 0 2643.81 2739.11 35.56 o 3 8 0 2573.30 2658.51 31.76 o 4 8 0 478.31 419.40 9.88 o 5 8 0 958.06 878.96 19.03 o 6 8 0 1277.50 1184.70 33.78 o 7 8 0 185.75 191.31 16.48 o 8 8 0 46.60 26.61 9.41 o 9 8 0 223.60 215.04 17.01 o 10 8 0 133.65 133.92 22.98 o 11 8 0 401.55 399.16 22.82 o 12 8 0 160.66 157.26 18.69 o 13 8 0 37.52 31.62 20.72 o 14 8 0 351.56 323.97 23.10 o 15 8 0 13.81 9.82 12.64 o 1 9 0 1509.71 1592.99 20.85 o 2 9 0 1572.24 1713.51 25.12 o 3 9 0 87.73 92.78 5.57 o 4 9 0 431.50 421.82 13.09 o 5 9 0 1602.61 1542.47 27.72 o 6 9 0 458.12 444.59 20.70 o 7 9 0 98.33 86.58 12.49 o 8 9 0 154.78 150.62 16.32 o 9 9 0 389.98 405.73 22.06 o 10 9 0 58.18 52.73 12.75 o 11 9 0 130.13 147.26 17.98 o 12 9 0 0.00 -13.91 9.27 o 13 9 0 0.96 -8.90 9.97 o 14 9 0 3.68 -13.03 10.99 o 0 10 0 447.07 524.57 16.07 o 1 10 0 690.58 683.04 18.24 o 2 10 0 746.53 749.17 14.62 o 3 10 0 159.88 148.69 9.71 o 4 10 0 1257.70 1281.96 22.36 o 5 10 0 1473.97 1433.37 27.37 o 6 10 0 421.55 398.34 20.40 o 7 10 0 783.51 768.32 29.31 o 8 10 0 69.96 67.75 12.85 o 9 10 0 23.14 8.41 9.37 o 10 10 0 1403.98 1383.54 44.04 o 11 10 0 1.59 4.74 13.62 o 12 10 0 0.27 -9.29 10.20 o 13 10 0 0.40 -9.42 11.22 o 1 11 0 290.13 285.06 9.95 o 2 11 0 7.68 8.75 4.28 o 3 11 0 27.41 25.71 5.32 o 4 11 0 30.36 24.47 5.51 o 5 11 0 66.00 65.28 8.21 o 6 11 0 181.22 171.33 13.90 o 7 11 0 201.65 237.22 20.44 o 8 11 0 482.29 461.10 24.37 o 9 11 0 16.91 14.27 10.84 o 10 11 0 369.59 377.81 49.85 o 11 11 0 599.06 561.31 29.15 o 12 11 0 142.00 142.85 20.12 o 0 12 0 23.13 13.15 7.55 o 1 12 0 7.17 1.77 4.27 o 2 12 0 3.52 -2.78 4.24 o 3 12 0 37.93 15.69 5.46 o 4 12 0 275.59 293.97 11.19 o 5 12 0 9.49 4.20 5.21 o 6 12 0 119.23 119.91 12.48 o 7 12 0 102.04 100.65 15.72 o 8 12 0 2.73 -3.40 9.17 o 9 12 0 138.67 151.28 41.10 o 10 12 0 107.61 113.15 18.43 o 11 12 0 235.80 277.16 25.98 o 12 12 0 83.59 70.43 17.16 o 1 13 0 11.82 2.27 8.07 o 2 13 0 138.36 164.03 13.67 o 3 13 0 342.72 345.06 14.29 o 4 13 0 10.70 2.11 5.92 o 5 13 0 7.38 1.14 5.92 o 6 13 0 98.11 93.53 12.16 o 7 13 0 16.29 16.30 10.43 o 8 13 0 336.35 315.21 22.06 o 9 13 0 103.64 100.03 18.17 o 10 13 0 253.94 270.21 25.43 o 0 14 0 3.59 -7.14 11.41 o 1 14 0 29.12 20.42 10.22 o 2 14 0 2.35 0.76 8.35 o 3 14 0 45.67 47.68 12.08 o 4 14 0 148.74 138.51 15.00 o 5 14 0 88.07 88.26 12.34 o 6 14 0 678.50 693.39 25.16 o 7 14 0 0.48 -3.61 9.94 o 8 14 0 3.65 -10.99 9.87 o 9 14 0 2.71 1.14 11.49 o 1 15 0 1895.46 1916.10 158.64 o 2 15 0 5.59 8.26 11.24 o 3 15 0 20.80 24.96 20.55 o 4 15 0 2.34 -0.23 10.17 o 5 15 0 45.75 46.82 11.21 o 6 15 0 191.07 241.47 26.05 o 7 15 0 80.42 81.33 16.66 o 0 16 0 1273.81 1454.38 67.27 o 1 16 0 187.35 251.10 23.75 o 2 16 0 4.12 5.91 11.63 o 3 16 0 64.82 92.49 16.90 o 4 16 0 196.05 295.14 25.11 o 5 16 0 34.78 35.06 17.96 o -16 1 1 28.74 37.74 12.95 o -15 1 1 230.62 261.82 14.89 o -14 1 1 1440.01 1421.24 29.75 o -13 1 1 1.23 3.57 5.55 o -12 1 1 1044.85 1001.91 22.37 o -11 1 1 255.16 260.73 11.02 o -10 1 1 30.85 19.32 5.18 o -9 1 1 1252.08 1247.85 22.33 o -8 1 1 84.86 93.39 8.81 o -7 1 1 5814.13 6533.34 107.03 o -6 1 1 7.52 6.20 2.68 o -5 1 1 4465.24 4812.66 52.76 o -4 1 1 0.34 1.37 1.59 o -3 1 1 4331.02 4553.55 43.44 o -2 1 1 2685.08 2746.92 52.06 o -1 1 1 81.32 74.70 2.74 o 0 1 1 3674.54 3802.83 40.30 o 1 1 1 392.05 402.27 14.68 o 2 1 1 1995.69 2033.31 26.83 o 3 1 1 5225.78 5017.81 74.24 o 4 1 1 676.64 663.90 12.94 o 5 1 1 353.69 261.48 12.47 o 6 1 1 1741.24 1781.62 28.63 o 7 1 1 3097.97 3236.96 46.65 o 8 1 1 444.64 439.21 13.58 o 9 1 1 1526.74 1465.05 28.64 o 10 1 1 267.72 277.51 11.05 o 11 1 1 2720.37 2816.54 55.03 o 12 1 1 4697.19 4823.80 63.56 o 13 1 1 11.17 34.19 9.34 o 14 1 1 7.33 6.32 8.17 o 15 1 1 1.83 -8.37 7.65 o 16 1 1 411.76 439.16 27.04 o -16 2 1 18.33 -4.02 11.46 o -15 2 1 65.42 83.09 16.00 o -14 2 1 269.00 263.61 13.46 o -13 2 1 4.02 1.30 5.72 o -12 2 1 9.16 -6.72 4.83 o -11 2 1 182.79 178.75 10.47 o -10 2 1 0.15 -0.69 4.38 o -9 2 1 5446.38 5762.65 67.66 o -8 2 1 1373.40 1525.77 24.38 o -7 2 1 327.29 329.33 15.38 o -6 2 1 2190.16 2227.27 34.31 o -5 2 1 763.17 832.62 18.09 o -4 2 1 4509.54 4585.24 104.12 o -3 2 1 1503.86 1516.68 20.32 o -2 2 1 825.06 770.51 13.55 o -1 2 1 1518.97 1455.52 18.41 o 0 2 1 11266.04 11062.90 142.32 o 1 2 1 5086.79 5297.42 63.57 o 2 2 1 32349.75 29150.88 1063.61 o 3 2 1 1746.59 1558.07 51.05 o 4 2 1 88.47 80.76 4.27 o 5 2 1 1098.44 1245.43 27.47 o 6 2 1 2092.38 2021.50 31.41 o 7 2 1 5329.07 5565.49 261.54 o 8 2 1 1443.66 1478.73 56.14 o 9 2 1 531.71 522.12 18.37 o 10 2 1 536.14 515.13 16.60 o 11 2 1 322.23 315.68 16.56 o 12 2 1 646.49 692.74 22.97 o 13 2 1 87.66 72.04 11.33 o 14 2 1 0.01 -5.84 7.46 o 15 2 1 27.12 4.21 8.93 o 16 2 1 65.99 55.56 12.99 o -16 3 1 28.48 16.88 12.71 o -15 3 1 59.77 50.08 18.27 o -14 3 1 43.29 38.10 11.41 o -13 3 1 304.51 311.47 20.21 o -12 3 1 466.77 475.30 15.12 o -11 3 1 124.13 98.33 8.75 o -10 3 1 1133.79 1154.82 25.66 o -9 3 1 2322.42 2245.69 33.14 o -8 3 1 61.34 48.78 8.90 o -7 3 1 1419.75 1514.10 52.49 o -6 3 1 0.17 5.12 3.16 o -5 3 1 4368.82 4347.94 83.58 o -4 3 1 8974.33 9005.43 309.78 o -3 3 1 2255.89 2485.14 51.57 o -2 3 1 59.87 55.95 2.88 o -1 3 1 137.69 172.80 8.20 o 0 3 1 808.67 687.27 9.60 o 1 3 1 12616.44 11920.87 168.33 o 2 3 1 8469.29 8605.01 386.26 o 3 3 1 82.10 74.09 11.56 o 4 3 1 1.03 -3.14 2.68 o 5 3 1 6644.54 7087.61 341.89 o 6 3 1 3007.30 3150.64 126.61 o 7 3 1 1882.19 1960.15 41.74 o 8 3 1 3.65 -0.57 3.94 o 9 3 1 164.13 164.70 10.35 o 10 3 1 9.44 6.15 5.47 o 11 3 1 806.24 768.24 28.59 o 12 3 1 51.05 36.51 15.63 o 13 3 1 19.94 -2.41 7.65 o 14 3 1 24.98 17.53 9.72 o 15 3 1 152.35 140.81 15.48 o 16 3 1 17.10 0.28 12.06 o -16 4 1 221.15 248.05 23.89 o -15 4 1 71.86 92.78 31.21 o -14 4 1 185.51 208.85 20.19 o -13 4 1 600.35 594.53 42.30 o -12 4 1 4.24 0.21 6.56 o -11 4 1 250.48 247.16 11.14 o -10 4 1 2246.82 2314.37 74.99 o -9 4 1 3.15 8.37 5.29 o -8 4 1 20.25 20.17 6.86 o -7 4 1 789.19 845.85 19.38 o -6 4 1 1176.26 1163.28 22.57 o -5 4 1 18.99 20.87 3.64 o -4 4 1 19516.89 18283.62 473.25 o -3 4 1 2681.19 2629.89 28.66 o -2 4 1 1165.86 1238.54 20.63 o -1 4 1 13368.12 12753.35 114.65 o 0 4 1 510.67 532.41 10.35 o 1 4 1 54258.49 47885.54 458.22 o 2 4 1 570.15 544.83 12.71 o 3 4 1 12.14 7.77 3.98 o 4 4 1 4795.63 4952.70 79.93 o 5 4 1 1540.05 1608.50 35.03 o 6 4 1 46.73 32.03 4.03 o 7 4 1 2436.22 2598.12 62.06 o 8 4 1 797.57 767.01 29.44 o 9 4 1 346.53 351.39 17.76 o 10 4 1 1629.90 1518.91 72.53 o 11 4 1 320.61 305.97 18.58 o 12 4 1 8.62 6.63 8.77 o 13 4 1 196.03 177.91 18.81 o 14 4 1 10.81 -11.64 7.76 o 15 4 1 41.53 27.58 10.76 o 16 4 1 524.20 646.44 46.02 o -16 5 1 18.27 -13.19 10.75 o -15 5 1 308.47 303.92 22.02 o -14 5 1 7.28 23.08 11.19 o -13 5 1 204.13 196.98 19.83 o -12 5 1 241.12 271.51 15.96 o -11 5 1 414.80 379.11 23.77 o -10 5 1 80.26 81.75 9.53 o -9 5 1 2603.61 2516.22 42.91 o -8 5 1 2232.02 2206.80 40.03 o -7 5 1 167.56 170.57 9.54 o -6 5 1 1834.37 1932.54 33.00 o -5 5 1 3324.83 3307.51 91.60 o -4 5 1 878.86 815.91 17.67 o -3 5 1 52.24 49.56 3.80 o -2 5 1 1493.41 1576.94 19.67 o -1 5 1 789.27 785.63 10.62 o 0 5 1 1863.78 1786.59 19.09 o 1 5 1 2902.22 2727.39 41.74 o 2 5 1 873.14 769.50 16.49 o 3 5 1 5772.85 6252.54 79.65 o 4 5 1 2197.79 2371.29 67.73 o 5 5 1 564.98 514.27 18.17 o 6 5 1 627.20 515.54 19.20 o 7 5 1 730.05 746.76 37.49 o 8 5 1 147.43 162.84 18.03 o 9 5 1 36.45 55.61 15.11 o 10 5 1 169.10 194.08 28.68 o 11 5 1 328.83 332.78 19.90 o 12 5 1 242.12 252.17 23.42 o 13 5 1 0.48 -12.97 8.64 o 14 5 1 10.26 9.54 10.96 o 15 5 1 20.13 25.44 11.06 o 16 5 1 0.64 -12.71 10.10 o -15 6 1 122.95 152.72 20.46 o -14 6 1 190.78 206.04 25.97 o -13 6 1 2.00 -0.38 9.16 o -12 6 1 67.14 40.14 11.43 o -11 6 1 97.98 99.29 22.52 o -10 6 1 174.66 176.51 17.28 o -9 6 1 3461.77 3489.61 70.50 o -8 6 1 176.35 179.02 9.90 o -7 6 1 1.88 -3.65 3.96 o -6 6 1 1643.88 1606.74 25.96 o -5 6 1 180.93 177.50 7.39 o -4 6 1 349.60 339.26 8.55 o -3 6 1 4737.93 4711.68 66.12 o -2 6 1 492.55 508.17 10.00 o -1 6 1 88.15 90.89 4.31 o 0 6 1 1213.80 1200.23 14.94 o 1 6 1 5939.15 6008.27 53.88 o 2 6 1 76.16 71.99 4.28 o 3 6 1 1155.15 1158.36 24.47 o 4 6 1 268.81 252.58 10.27 o 5 6 1 171.69 175.41 16.82 o 6 6 1 6604.85 6284.56 109.42 o 7 6 1 655.18 657.12 44.13 o 8 6 1 846.30 909.98 69.52 o 9 6 1 390.01 392.79 19.95 o 10 6 1 260.33 217.70 36.99 o 11 6 1 571.18 538.56 56.04 o 12 6 1 329.21 324.24 20.96 o 13 6 1 15.75 4.39 10.70 o 14 6 1 20.34 10.24 16.56 o 15 6 1 436.43 398.65 25.76 o -15 7 1 265.74 305.53 24.32 o -14 7 1 640.26 643.09 30.86 o -13 7 1 12.68 6.58 9.37 o -12 7 1 685.18 622.89 43.35 o -11 7 1 10.31 1.27 8.50 o -10 7 1 782.73 770.03 29.58 o -9 7 1 2044.20 2005.43 49.93 o -8 7 1 84.57 51.03 10.77 o -7 7 1 586.39 545.78 21.59 o -6 7 1 27.64 24.50 4.64 o -5 7 1 704.96 678.88 15.14 o -4 7 1 617.61 624.88 12.28 o -3 7 1 463.07 486.03 10.51 o -2 7 1 806.19 791.95 13.25 o -1 7 1 128.33 113.45 4.62 o 0 7 1 32.68 34.75 3.28 o 1 7 1 1355.10 1330.99 16.83 o 2 7 1 742.03 693.22 10.98 o 3 7 1 269.29 282.74 11.11 o 4 7 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