#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:08:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181145 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/24/2222417.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_2222417_Fobs loop_ _publ_author_name 'Yan, Yong' 'Mague, Joel T.' 'Donahue, James P.' _publ_section_title ; A polymorph of tetraethylammonium chloride ; _journal_coeditor_code PK2163 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1491 _journal_volume 65 _journal_year 2009 _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 91.378 _cell_angle_gamma 90.000 _cell_length_a 8.4289 _cell_length_b 8.1093 _cell_length_c 14.4987 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.7633 _cod_data_source_file pk2163Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JPD279_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 97.73 _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 6.40 9.53 0.53 o 2 0 0 9551.96 7947.90 174.85 o 3 0 0 450.73 466.22 10.52 o 4 0 0 1371.69 1399.41 30.96 o 5 0 0 44.96 44.32 2.49 o 6 0 0 1100.01 1226.72 44.33 o 7 0 0 16.40 15.47 3.02 o 8 0 0 233.13 236.97 12.09 o 9 0 0 24.41 26.85 2.45 o 10 0 0 19.97 21.78 2.67 o 1 1 0 2221.38 2192.32 37.53 o 2 1 0 284.47 317.74 5.11 o 3 1 0 1577.81 1675.46 26.10 o 4 1 0 0.17 0.28 0.27 o 5 1 0 89.59 95.78 2.68 o 6 1 0 45.60 54.34 1.93 o 7 1 0 265.59 253.63 6.02 o 8 1 0 15.03 14.36 1.33 o 9 1 0 41.26 39.82 2.10 o 10 1 0 11.44 9.92 1.39 o 0 2 0 721.36 790.87 17.60 o 1 2 0 50.12 52.06 1.08 o 2 2 0 7399.46 7229.31 111.57 o 3 2 0 600.46 614.72 9.90 o 4 2 0 2813.50 2864.97 44.66 o 5 2 0 1126.67 1139.87 20.09 o 6 2 0 300.83 294.34 8.48 o 7 2 0 101.63 112.79 3.31 o 8 2 0 172.83 178.69 4.79 o 9 2 0 0.54 0.99 1.04 o 10 2 0 262.27 255.22 6.73 o 1 3 0 595.39 674.17 16.40 o 2 3 0 1763.61 1919.05 29.91 o 3 3 0 1373.10 1400.19 23.03 o 4 3 0 166.83 162.53 3.05 o 5 3 0 118.65 135.36 3.04 o 6 3 0 51.49 49.92 1.93 o 7 3 0 0.56 0.61 0.72 o 8 3 0 100.43 102.11 3.31 o 9 3 0 11.86 10.95 1.84 o 10 3 0 0.30 0.65 0.95 o 0 4 0 1095.62 1151.46 25.83 o 1 4 0 642.02 689.94 19.39 o 2 4 0 1152.06 1150.40 18.23 o 3 4 0 252.81 266.50 4.67 o 4 4 0 211.91 184.68 3.46 o 5 4 0 5.61 5.46 0.70 o 6 4 0 254.05 268.47 6.35 o 7 4 0 77.18 88.24 2.92 o 8 4 0 161.19 162.96 4.59 o 9 4 0 64.65 73.38 3.29 o 10 4 0 79.59 83.06 7.69 o 1 5 0 0.17 0.57 0.37 o 2 5 0 172.85 189.18 5.23 o 3 5 0 14.67 13.11 0.79 o 4 5 0 124.29 114.02 2.47 o 5 5 0 0.03 0.62 0.74 o 6 5 0 34.47 33.88 1.97 o 7 5 0 32.87 51.41 2.55 o 8 5 0 0.80 0.52 0.95 o 9 5 0 16.49 17.18 1.91 o 0 6 0 642.01 619.36 18.85 o 1 6 0 145.99 149.99 3.95 o 2 6 0 69.53 66.28 1.90 o 3 6 0 41.98 44.24 1.56 o 4 6 0 285.37 303.68 6.01 o 5 6 0 217.33 230.87 5.47 o 6 6 0 251.44 225.94 6.42 o 7 6 0 24.71 34.36 2.23 o 8 6 0 168.26 171.14 6.34 o 9 6 0 0.03 3.56 2.40 o 1 7 0 10.95 11.32 1.04 o 2 7 0 5.01 5.09 0.83 o 3 7 0 75.66 60.80 2.15 o 4 7 0 145.16 142.12 3.44 o 5 7 0 21.49 22.13 1.65 o 6 7 0 33.96 42.03 2.77 o 7 7 0 5.65 2.49 2.05 o 8 7 0 5.33 3.69 1.87 o 0 8 0 86.43 89.55 3.94 o 1 8 0 32.73 34.42 1.69 o 2 8 0 388.65 387.15 8.27 o 3 8 0 4.75 2.74 0.86 o 4 8 0 230.99 246.23 6.79 o 5 8 0 6.10 5.69 1.57 o 6 8 0 256.15 278.60 13.25 o 7 8 0 1.45 0.89 1.87 o 1 9 0 77.07 80.41 3.59 o 2 9 0 2.93 2.21 1.11 o 3 9 0 46.24 38.84 2.31 o 4 9 0 24.30 20.10 1.93 o 5 9 0 0.89 1.09 1.32 o 0 10 0 352.67 318.35 15.38 o 1 10 0 0.72 -0.53 1.38 o 2 10 0 327.70 348.86 11.69 o 3 10 0 40.58 37.94 3.16 o -10 1 1 1.02 0.31 0.90 o -9 1 1 573.81 569.75 12.59 o -8 1 1 16.70 17.32 1.41 o -7 1 1 805.71 745.49 26.27 o -6 1 1 303.66 310.89 6.98 o -5 1 1 1487.76 1443.14 25.12 o -4 1 1 540.91 536.05 10.99 o -3 1 1 299.67 263.93 4.88 o -2 1 1 3362.87 3477.30 53.97 o -1 1 1 663.17 573.21 9.00 o 0 1 1 3649.35 3464.15 57.70 o 1 1 1 389.99 315.73 5.62 o 2 1 1 2535.74 2608.98 40.61 o 3 1 1 535.43 530.48 8.50 o 4 1 1 639.80 687.04 11.57 o 5 1 1 370.76 332.61 5.63 o 6 1 1 527.89 510.06 10.77 o 7 1 1 417.22 384.08 8.55 o 8 1 1 518.83 496.67 10.95 o 9 1 1 418.16 409.88 9.50 o 10 1 1 113.78 112.98 3.81 o -10 2 1 9.63 12.34 1.52 o -9 2 1 5.90 3.40 1.86 o -8 2 1 150.91 143.65 4.10 o -7 2 1 93.87 84.21 2.75 o -6 2 1 2.68 -0.01 0.57 o -5 2 1 1.08 0.74 0.45 o -4 2 1 22.24 29.95 0.99 o -3 2 1 200.88 209.32 4.61 o -2 2 1 1418.29 1546.43 26.71 o -1 2 1 5.93 10.33 0.55 o 0 2 1 193.03 211.68 3.78 o 1 2 1 0.36 0.83 0.24 o 2 2 1 3.56 4.75 0.37 o 3 2 1 618.65 655.67 14.37 o 4 2 1 7.71 6.39 0.49 o 5 2 1 66.81 71.47 1.63 o 6 2 1 70.77 74.61 2.38 o 7 2 1 450.62 411.53 9.14 o 8 2 1 31.97 35.86 1.84 o 9 2 1 109.39 111.51 3.61 o 10 2 1 0.34 0.67 0.94 o -10 3 1 1.48 -0.43 0.95 o -9 3 1 479.27 461.09 10.55 o -8 3 1 29.14 33.86 1.85 o -7 3 1 1387.88 1355.78 27.33 o -6 3 1 96.96 101.58 2.98 o -5 3 1 451.21 427.33 12.84 o -4 3 1 1768.17 1808.55 28.44 o -3 3 1 2796.54 2975.60 46.21 o -2 3 1 480.76 479.53 7.80 o -1 3 1 2471.02 2540.35 39.55 o 0 3 1 359.32 381.16 6.24 o 1 3 1 1009.09 1015.48 16.95 o 2 3 1 130.86 151.58 2.75 o 3 3 1 147.93 108.54 2.15 o 4 3 1 142.55 130.82 2.56 o 5 3 1 786.75 768.76 11.74 o 6 3 1 123.88 126.89 3.81 o 7 3 1 376.07 351.63 8.04 o 8 3 1 32.30 32.77 1.80 o 9 3 1 49.00 48.63 2.31 o 10 3 1 404.66 392.58 13.16 o -10 4 1 3.28 3.24 2.23 o -9 4 1 6.22 8.48 1.29 o -8 4 1 181.09 179.73 4.96 o -7 4 1 55.37 57.60 2.32 o -6 4 1 42.91 47.43 1.95 o -5 4 1 7.52 7.32 0.75 o -4 4 1 370.75 379.05 6.50 o -3 4 1 1.80 0.70 0.42 o -2 4 1 23.33 32.01 0.99 o -1 4 1 140.87 170.06 3.11 o 0 4 1 163.02 180.83 3.24 o 1 4 1 141.89 137.94 2.82 o 2 4 1 20.28 19.98 0.78 o 3 4 1 83.59 86.71 1.88 o 4 4 1 46.13 40.93 1.31 o 5 4 1 672.10 662.06 10.89 o 6 4 1 453.93 429.46 10.91 o 7 4 1 6.75 9.66 1.28 o 8 4 1 13.64 11.51 1.45 o 9 4 1 34.52 34.58 3.14 o 10 4 1 4.90 4.09 2.22 o -9 5 1 325.54 347.83 9.64 o -8 5 1 7.73 10.30 1.48 o -7 5 1 194.68 208.60 6.14 o -6 5 1 33.70 40.25 2.12 o -5 5 1 1188.83 1244.20 24.81 o -4 5 1 25.59 25.74 1.09 o -3 5 1 558.59 599.04 9.96 o -2 5 1 270.09 263.13 6.16 o -1 5 1 633.23 671.15 10.97 o 0 5 1 62.49 57.73 1.44 o 1 5 1 1147.69 1192.44 20.46 o 2 5 1 198.46 199.45 4.02 o 3 5 1 1567.36 1573.66 26.79 o 4 5 1 0.19 0.43 0.53 o 5 5 1 721.11 713.92 12.76 o 6 5 1 20.19 17.78 1.53 o 7 5 1 406.01 378.23 9.87 o 8 5 1 189.81 183.42 5.73 o 9 5 1 132.14 146.35 5.13 o -9 6 1 55.58 55.68 3.03 o -8 6 1 0.19 -0.36 1.26 o -7 6 1 18.84 19.60 1.77 o -6 6 1 19.77 19.26 1.71 o -5 6 1 1.50 3.80 0.84 o -4 6 1 259.35 240.62 4.93 o -3 6 1 26.33 32.61 1.32 o -2 6 1 184.94 178.12 3.78 o -1 6 1 45.38 51.11 1.57 o 0 6 1 229.39 228.61 4.57 o 1 6 1 283.07 280.82 5.48 o 2 6 1 216.46 196.47 4.10 o 3 6 1 63.64 62.28 1.88 o 4 6 1 134.81 117.13 3.87 o 5 6 1 33.04 30.00 1.62 o 6 6 1 55.83 48.54 2.61 o 7 6 1 41.50 41.22 2.44 o 8 6 1 5.19 5.73 2.40 o 9 6 1 45.06 53.71 5.87 o -8 7 1 13.07 17.58 1.95 o -7 7 1 186.77 210.73 6.45 o -6 7 1 377.99 406.40 10.54 o -5 7 1 270.32 291.14 13.92 o -4 7 1 98.73 101.11 2.99 o -3 7 1 261.70 249.50 5.64 o -2 7 1 8.33 12.64 1.13 o -1 7 1 698.24 715.02 13.97 o 0 7 1 20.98 26.64 1.40 o 1 7 1 676.42 652.17 12.82 o 2 7 1 12.36 15.67 1.19 o 3 7 1 552.96 559.45 10.34 o 4 7 1 6.04 10.16 1.68 o 5 7 1 124.59 128.80 4.40 o 6 7 1 116.09 110.35 4.08 o 7 7 1 23.79 24.31 2.70 o 8 7 1 207.21 210.56 8.46 o -7 8 1 36.53 39.93 4.27 o -6 8 1 125.53 145.30 8.27 o -5 8 1 74.22 71.17 3.09 o -4 8 1 12.76 15.13 1.38 o -3 8 1 6.93 8.18 1.09 o -2 8 1 9.94 8.46 1.08 o -1 8 1 8.30 10.96 1.39 o 0 8 1 121.30 114.32 3.24 o 1 8 1 4.70 3.05 1.01 o 2 8 1 174.15 168.84 5.06 o 3 8 1 4.47 4.53 1.14 o 4 8 1 211.53 226.01 10.33 o 5 8 1 34.18 39.08 2.89 o 6 8 1 1.33 -1.24 1.60 o 7 8 1 3.45 1.33 2.13 o -5 9 1 0.12 -1.96 1.96 o -4 9 1 43.23 43.74 3.14 o -3 9 1 99.20 102.17 4.78 o -2 9 1 63.05 58.86 5.16 o -1 9 1 16.48 17.56 1.90 o 0 9 1 55.43 56.61 2.97 o 1 9 1 52.61 60.39 2.81 o 2 9 1 77.89 75.84 3.19 o 3 9 1 65.74 65.41 2.99 o 4 9 1 291.41 303.03 8.25 o 5 9 1 267.95 285.96 9.77 o -3 10 1 143.19 141.25 6.13 o -2 10 1 51.78 54.57 6.09 o -1 10 1 41.80 47.57 9.51 o 0 10 1 0.34 0.09 1.39 o 1 10 1 3.70 2.83 1.57 o 2 10 1 1.34 1.82 1.60 o 3 10 1 7.31 8.59 3.96 o -10 0 2 139.67 130.75 5.94 o -9 0 2 173.55 182.66 7.20 o -8 0 2 58.33 56.57 3.29 o -7 0 2 399.32 376.91 25.30 o -6 0 2 310.87 309.83 10.72 o -5 0 2 377.04 347.64 10.70 o -4 0 2 1155.51 1179.75 47.66 o -3 0 2 3127.37 3156.61 86.73 o -2 0 2 6055.03 5829.71 165.21 o -1 0 2 1563.69 1405.83 83.90 o 0 0 2 687.15 756.13 16.64 o 1 0 2 1992.96 1794.17 42.01 o 2 0 2 1771.00 1783.98 63.00 o 3 0 2 2392.58 2383.37 52.45 o 4 0 2 165.39 199.11 6.02 o 5 0 2 182.91 146.41 5.52 o 6 0 2 375.48 374.46 11.57 o 7 0 2 47.07 44.40 2.67 o 8 0 2 10.41 11.20 1.71 o 9 0 2 333.75 343.60 11.57 o 10 0 2 10.53 11.39 3.51 o -10 1 2 45.76 45.72 2.64 o -9 1 2 0.79 1.61 0.89 o -8 1 2 114.98 101.24 3.26 o -7 1 2 19.55 20.45 1.37 o -6 1 2 64.89 65.29 2.39 o -5 1 2 0.51 0.90 0.53 o -4 1 2 82.86 92.22 2.45 o -3 1 2 20.02 25.40 1.02 o -2 1 2 1859.45 1988.30 30.94 o -1 1 2 54.35 59.16 1.20 o 0 1 2 2719.84 2682.34 53.06 o 1 1 2 1.81 2.99 0.27 o 2 1 2 750.41 775.25 12.21 o 3 1 2 2142.47 2234.26 34.76 o 4 1 2 33.14 45.61 1.14 o 5 1 2 45.91 35.84 1.26 o 6 1 2 278.77 287.14 6.50 o 7 1 2 60.79 65.39 2.32 o 8 1 2 255.98 234.11 5.85 o 9 1 2 2.45 0.92 0.87 o 10 1 2 4.20 3.22 1.08 o -10 2 2 87.96 90.86 4.85 o -9 2 2 262.69 253.73 6.52 o -8 2 2 79.70 86.18 2.94 o -7 2 2 310.35 301.02 7.04 o -6 2 2 47.20 48.96 1.88 o -5 2 2 527.10 509.66 10.71 o -4 2 2 33.80 27.67 0.84 o -3 2 2 236.03 220.74 4.53 o -2 2 2 712.46 700.34 11.60 o -1 2 2 4687.63 4850.22 75.06 o 0 2 2 3744.96 3991.50 66.27 o 1 2 2 7282.62 6929.99 115.16 o 2 2 2 173.07 164.08 4.38 o 3 2 2 306.30 279.80 4.72 o 4 2 2 146.24 152.02 2.89 o 5 2 2 521.44 495.02 8.20 o 6 2 2 532.49 548.90 11.62 o 7 2 2 608.85 628.01 13.30 o 8 2 2 1.78 1.57 0.81 o 9 2 2 179.20 178.30 4.99 o 10 2 2 3.90 2.03 1.01 o -10 3 2 7.60 6.90 1.39 o -9 3 2 0.11 -0.35 0.81 o -8 3 2 2.36 1.91 0.88 o -7 3 2 25.41 27.04 1.60 o -6 3 2 0.71 1.18 0.65 o -5 3 2 128.90 125.16 2.87 o -4 3 2 19.92 29.40 0.96 o -3 3 2 876.04 978.59 15.60 o -2 3 2 170.03 175.29 3.14 o -1 3 2 2895.57 3025.00 50.68 o 0 3 2 64.88 61.60 1.31 o 1 3 2 3.47 11.17 1.13 o 2 3 2 56.60 55.52 1.17 o 3 3 2 450.03 478.29 7.88 o 4 3 2 481.16 526.51 8.69 o 5 3 2 0.81 0.17 0.41 o 6 3 2 2.48 1.61 0.68 o 7 3 2 109.65 103.56 3.17 o 8 3 2 2.60 3.22 0.95 o 9 3 2 140.21 146.32 4.92 o 10 3 2 35.95 30.51 2.29 o -10 4 2 21.87 21.16 2.77 o -9 4 2 272.68 267.66 7.52 o -8 4 2 112.79 108.99 3.54 o -7 4 2 325.82 301.06 7.13 o -6 4 2 291.18 277.29 6.51 o -5 4 2 374.17 382.44 7.36 o -4 4 2 515.06 516.02 8.60 o -3 4 2 785.30 864.01 13.93 o -2 4 2 6.58 3.63 0.45 o -1 4 2 2276.77 2245.35 35.15 o 0 4 2 320.99 296.48 5.05 o 1 4 2 1508.68 1412.15 23.90 o 2 4 2 455.03 490.31 8.13 o 3 4 2 2438.54 2460.20 38.54 o 4 4 2 34.68 35.78 1.14 o 5 4 2 2113.29 2108.37 33.18 o 6 4 2 11.01 14.80 1.19 o 7 4 2 448.91 412.46 10.42 o 8 4 2 81.25 84.88 3.38 o 9 4 2 302.50 309.60 10.94 o 10 4 2 51.41 58.33 4.80 o -9 5 2 15.07 13.97 1.78 o -8 5 2 0.33 1.06 1.03 o -7 5 2 22.31 20.81 1.54 o -6 5 2 0.79 0.58 0.72 o -5 5 2 147.45 155.17 3.57 o -4 5 2 22.82 23.34 1.02 o -3 5 2 71.85 82.28 2.14 o -2 5 2 171.41 189.43 3.58 o -1 5 2 10.04 13.89 0.72 o 0 5 2 791.52 819.34 13.31 o 1 5 2 567.82 604.50 10.68 o 2 5 2 73.48 75.95 1.96 o 3 5 2 12.56 8.17 0.73 o 4 5 2 418.04 436.48 11.77 o 5 5 2 218.06 214.27 4.48 o 6 5 2 34.30 29.26 1.55 o 7 5 2 12.12 11.91 1.44 o 8 5 2 10.75 11.78 1.97 o 9 5 2 2.90 2.16 1.73 o -9 6 2 90.74 91.77 3.95 o -8 6 2 90.29 86.20 4.08 o -7 6 2 129.05 133.66 5.76 o -6 6 2 97.76 86.21 3.33 o -5 6 2 78.52 83.14 2.67 o -4 6 2 125.10 121.34 2.92 o -3 6 2 527.63 505.37 8.65 o -2 6 2 701.52 669.14 11.97 o -1 6 2 632.19 632.23 11.31 o 0 6 2 7.06 7.38 0.73 o 1 6 2 1604.29 1675.08 28.43 o 2 6 2 52.53 57.58 1.76 o 3 6 2 1862.40 1813.08 30.94 o 4 6 2 111.02 108.78 2.74 o 5 6 2 526.33 534.41 13.43 o 6 6 2 2.43 4.35 1.09 o 7 6 2 516.67 527.70 16.94 o 8 6 2 0.65 0.28 1.41 o -8 7 2 14.30 8.91 4.98 o -7 7 2 2.58 3.24 1.32 o -6 7 2 0.10 2.00 1.26 o -5 7 2 0.19 1.72 1.10 o -4 7 2 12.00 10.50 1.12 o -3 7 2 37.45 31.34 1.59 o -2 7 2 304.16 289.74 6.34 o -1 7 2 86.10 99.12 2.83 o 0 7 2 262.32 286.77 6.23 o 1 7 2 82.78 81.38 2.65 o 2 7 2 1016.98 986.96 19.72 o 3 7 2 13.02 10.32 1.15 o 4 7 2 240.96 237.60 5.78 o 5 7 2 3.31 6.62 1.24 o 6 7 2 100.60 113.87 5.94 o 7 7 2 0.11 -0.39 1.30 o 8 7 2 25.53 20.99 4.09 o -7 8 2 0.43 0.11 1.32 o -6 8 2 127.57 143.74 5.78 o -5 8 2 90.29 88.66 5.30 o -4 8 2 145.05 147.13 3.99 o -3 8 2 94.51 91.25 3.79 o -2 8 2 63.85 65.74 2.75 o -1 8 2 423.92 396.23 9.87 o 0 8 2 222.74 214.94 6.03 o 1 8 2 536.61 497.31 11.99 o 2 8 2 105.30 100.63 4.43 o 3 8 2 298.33 301.29 7.97 o 4 8 2 1.02 0.17 0.96 o 5 8 2 210.64 206.87 7.51 o 6 8 2 1.01 -1.26 1.26 o 7 8 2 21.80 28.37 2.87 o -5 9 2 19.74 16.63 3.20 o -4 9 2 13.07 10.40 1.54 o -3 9 2 13.42 15.87 1.68 o -2 9 2 4.26 3.94 1.77 o -1 9 2 5.73 4.67 1.17 o 0 9 2 26.07 23.25 1.87 o 1 9 2 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