#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:29:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181056 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/36/2213630.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_2213630_Fobs loop_ _publ_author_name 'Khedhiri, Lamia' 'Bel Haj Salah Raoudha' 'Belam, Wahid' 'Rzaigui, Mohamed' _publ_section_title ; Hexakis(3,4-dichlorobenzylammonium) cyclohexaphosphate hexahydrate ; _journal_coeditor_code ZL2005 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2269 _journal_page_last o2271 _journal_volume 63 _journal_year 2007 _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 111.230 _cell_angle_gamma 90.000 _cell_length_a 19.3840 _cell_length_b 11.7880 _cell_length_c 15.4470 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.7579 _cod_data_source_file zl2005Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cad4 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 339.37 _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 28954.75 23378.03 64.54 o 3 0 0 37876.16 31718.83 92.10 o 4 0 0 88.43 106.72 9.53 o 5 0 0 0.76 29.89 9.47 o 6 0 0 5585.66 4077.46 42.70 o 7 0 0 114.51 84.31 12.17 o 8 0 0 20578.22 18099.49 116.96 o 9 0 0 3020.91 2927.91 37.68 o 10 0 0 1172.83 869.05 24.80 o 11 0 0 10694.83 10846.85 95.65 o 12 0 0 1611.17 1509.27 34.39 o 13 0 0 13456.14 12850.06 117.03 o 14 0 0 348.01 396.30 26.02 o 15 0 0 18216.59 17940.66 175.00 o 16 0 0 521.11 628.94 30.85 o 17 0 0 5682.81 5703.12 78.96 o 18 0 0 328.65 350.31 29.63 o 19 0 0 57.02 34.65 22.54 o 20 0 0 183.21 178.73 29.82 o 21 0 0 892.61 958.97 45.47 o 22 0 0 400.81 385.29 38.39 o 23 0 0 451.69 584.11 41.87 o 1 1 0 602.66 701.62 6.54 o 2 1 0 965.60 944.93 12.24 o 3 1 0 23.12 25.05 8.18 o 4 1 0 3541.02 3146.32 31.82 o 5 1 0 107.65 92.68 10.69 o 6 1 0 132.99 131.91 11.72 o 7 1 0 21183.22 18669.43 112.07 o 8 1 0 21.14 12.43 17.20 o 9 1 0 5271.08 4666.92 46.76 o 10 1 0 1417.22 1448.40 29.37 o 11 1 0 2692.66 2322.93 38.64 o 12 1 0 71.60 85.60 17.97 o 13 1 0 263.37 229.87 22.16 o 14 1 0 413.95 383.93 25.57 o 15 1 0 374.35 348.51 27.76 o 16 1 0 4.00 -1.61 32.01 o 17 1 0 282.49 258.02 27.63 o 18 1 0 56.82 -35.10 35.10 o 19 1 0 0.86 -30.66 34.20 o 20 1 0 92.33 93.58 28.21 o 21 1 0 86.71 117.54 29.89 o 22 1 0 0.04 5.02 38.71 o 23 1 0 19.89 18.81 41.74 o 0 2 0 224.24 254.35 9.53 o 1 2 0 60.95 86.95 5.99 o 2 2 0 401.94 477.00 12.24 o 3 2 0 4536.97 4523.68 43.28 o 4 2 0 1135.27 963.93 17.52 o 5 2 0 0.67 21.96 9.92 o 6 2 0 4770.12 4083.39 40.38 o 7 2 0 1746.75 1751.83 27.05 o 8 2 0 859.68 806.32 21.96 o 9 2 0 5626.92 5127.89 49.98 o 10 2 0 485.78 459.68 21.00 o 11 2 0 1009.77 975.33 28.15 o 12 2 0 3998.17 3742.67 51.72 o 13 2 0 1352.58 1393.14 36.07 o 14 2 0 246.02 237.60 23.57 o 15 2 0 673.05 735.99 32.46 o 16 2 0 205.30 191.94 25.18 o 17 2 0 2.56 32.78 20.48 o 18 2 0 161.25 150.01 26.73 o 19 2 0 54.79 35.23 37.61 o 20 2 0 145.25 124.82 28.98 o 21 2 0 32.60 76.07 27.24 o 22 2 0 352.01 402.23 35.94 o 23 2 0 4.07 46.12 30.01 o 1 3 0 6387.07 6848.82 38.87 o 2 3 0 94213.77 98690.16 210.74 o 3 3 0 23799.73 25393.15 112.39 o 4 3 0 1962.46 2029.81 26.34 o 5 3 0 5489.94 5507.38 52.36 o 6 3 0 29.26 70.27 12.37 o 7 3 0 811.24 805.68 21.77 o 8 3 0 537.93 527.89 20.10 o 9 3 0 8605.23 8204.33 79.03 o 10 3 0 238.11 245.59 19.39 o 11 3 0 8217.88 7662.98 76.07 o 12 3 0 741.09 699.47 27.50 o 13 3 0 6307.63 5874.05 68.59 o 14 3 0 0.43 28.15 18.87 o 15 3 0 1096.28 1093.13 37.94 o 16 3 0 572.40 505.99 32.14 o 17 3 0 162.54 184.46 24.15 o 18 3 0 1.19 19.84 37.16 o 19 3 0 17.46 23.32 38.45 o 20 3 0 6.67 9.08 42.70 o 21 3 0 189.74 220.47 33.23 o 22 3 0 0.65 0.00 41.61 o 23 3 0 2.82 -5.54 41.99 o 0 4 0 28343.26 29485.69 127.98 o 1 4 0 2568.31 2671.88 31.50 o 2 4 0 1980.96 2217.75 27.63 o 3 4 0 10339.27 10934.44 83.54 o 4 4 0 7043.71 7528.43 73.10 o 5 4 0 1408.18 1443.19 26.21 o 6 4 0 65.55 50.95 13.14 o 7 4 0 2601.94 2493.74 35.30 o 8 4 0 1133.35 1120.57 26.73 o 9 4 0 7274.92 6930.15 68.79 o 10 4 0 2870.07 2802.58 43.93 o 11 4 0 512.63 510.24 25.18 o 12 4 0 219.19 195.86 23.06 o 13 4 0 294.36 316.50 25.70 o 14 4 0 408.25 371.44 26.86 o 15 4 0 11.16 22.86 30.34 o 16 4 0 63.43 80.25 22.35 o 17 4 0 27.10 -32.40 35.94 o 18 4 0 29.12 -22.54 37.55 o 19 4 0 281.36 323.01 34.46 o 20 4 0 821.96 845.16 42.83 o 21 4 0 34.12 14.88 42.64 o 22 4 0 321.45 361.33 37.49 o 23 4 0 18.55 16.94 43.67 o 1 5 0 335.25 381.45 11.27 o 2 5 0 66.39 61.83 12.62 o 3 5 0 624.28 764.52 21.06 o 4 5 0 913.52 1144.72 25.25 o 5 5 0 281.71 298.59 17.65 o 6 5 0 363.01 452.01 19.84 o 7 5 0 5153.45 5198.67 53.07 o 8 5 0 61.79 58.42 16.75 o 9 5 0 25.84 52.81 16.30 o 10 5 0 354.62 343.81 22.61 o 11 5 0 5.07 15.46 26.34 o 12 5 0 351.18 315.98 25.25 o 13 5 0 4.65 -22.61 29.18 o 14 5 0 88.65 74.20 21.83 o 15 5 0 983.39 991.49 38.00 o 16 5 0 211.96 202.24 27.95 o 17 5 0 168.22 174.16 27.50 o 18 5 0 93.40 102.22 29.24 o 19 5 0 112.23 66.79 29.82 o 20 5 0 119.82 89.53 29.95 o 21 5 0 42.24 102.60 29.50 o 22 5 0 66.48 113.10 29.63 o 0 6 0 2391.68 2817.32 37.36 o 1 6 0 2332.44 2025.60 22.65 o 2 6 0 1415.36 1634.67 30.14 o 3 6 0 199.69 119.09 17.33 o 4 6 0 992.99 1229.93 28.98 o 5 6 0 6003.99 6330.77 64.86 o 6 6 0 1532.39 1618.31 34.84 o 7 6 0 5.18 -19.32 24.60 o 8 6 0 1222.08 1189.61 32.72 o 9 6 0 894.48 913.95 30.59 o 10 6 0 2097.94 2111.54 42.64 o 11 6 0 8.53 16.62 29.24 o 12 6 0 1422.11 1488.40 40.00 o 13 6 0 598.87 586.95 30.59 o 14 6 0 1706.09 1737.91 46.31 o 15 6 0 315.17 317.02 28.98 o 16 6 0 1837.72 1836.39 50.95 o 17 6 0 48.82 103.50 24.93 o 18 6 0 116.57 74.65 29.18 o 19 6 0 7.56 -37.81 38.13 o 20 6 0 23.20 57.90 28.53 o 21 6 0 1.77 -46.24 46.24 o 1 7 0 18.33 24.32 11.99 o 2 7 0 7.16 10.50 15.20 o 3 7 0 106.44 158.96 18.42 o 4 7 0 2254.63 2329.69 39.87 o 5 7 0 18.89 44.83 16.94 o 6 7 0 7.22 -27.63 27.63 o 7 7 0 1222.24 1350.44 35.42 o 8 7 0 333.50 327.58 25.05 o 9 7 0 838.32 878.91 31.82 o 10 7 0 975.12 1088.10 34.72 o 11 7 0 79.44 99.77 23.32 o 12 7 0 1649.38 1598.41 43.54 o 13 7 0 260.03 238.24 27.70 o 14 7 0 1413.65 1476.16 44.89 o 15 7 0 177.67 158.25 27.12 o 16 7 0 57.79 52.69 25.12 o 17 7 0 1.54 -4.44 33.62 o 18 7 0 137.09 156.06 28.47 o 19 7 0 2.56 7.41 36.71 o 20 7 0 48.26 23.70 41.54 o 21 7 0 132.27 145.75 34.07 o 0 8 0 239.55 297.50 20.61 o 1 8 0 408.12 398.56 16.14 o 2 8 0 9.07 24.41 24.60 o 3 8 0 0.17 22.54 23.96 o 4 8 0 122.75 127.01 19.64 o 5 8 0 833.62 849.60 30.40 o 6 8 0 374.56 408.54 25.96 o 7 8 0 0.62 2.06 19.84 o 8 8 0 277.37 224.91 25.51 o 9 8 0 3844.42 3709.95 59.13 o 10 8 0 101.33 100.54 22.54 o 11 8 0 107.61 121.47 25.70 o 12 8 0 37.21 -10.56 33.17 o 13 8 0 50.77 86.50 23.96 o 14 8 0 147.45 123.21 25.57 o 15 8 0 31.07 14.56 37.81 o 16 8 0 49.74 33.04 39.80 o 17 8 0 130.63 145.37 29.95 o 18 8 0 199.78 231.74 31.30 o 19 8 0 8.66 -15.65 40.96 o 20 8 0 34.34 48.37 29.89 o 1 9 0 89.07 97.73 14.73 o 2 9 0 2910.15 3041.79 51.20 o 3 9 0 301.28 329.77 26.21 o 4 9 0 1998.74 2231.60 45.54 o 5 9 0 81.88 55.58 23.06 o 6 9 0 885.88 870.92 35.62 o 7 9 0 1979.09 2051.77 47.21 o 8 9 0 2326.00 2298.52 49.92 o 9 9 0 930.06 905.64 36.45 o 10 9 0 217.64 191.16 27.31 o 11 9 0 377.03 319.40 30.85 o 12 9 0 608.31 674.35 36.58 o 13 9 0 568.83 545.86 37.42 o 14 9 0 156.61 113.94 29.69 o 15 9 0 24.01 28.98 25.83 o 16 9 0 0.02 14.11 40.00 o 17 9 0 18.61 -12.50 39.74 o 18 9 0 11.27 68.40 26.66 o 19 9 0 44.51 48.31 29.05 o 0 10 0 86.77 104.40 22.93 o 1 10 0 1392.44 1389.02 28.46 o 2 10 0 4.76 34.26 20.67 o 3 10 0 382.27 425.74 27.82 o 4 10 0 177.69 182.60 23.83 o 5 10 0 120.47 156.64 23.83 o 6 10 0 0.38 57.07 22.93 o 7 10 0 473.88 482.35 32.08 o 8 10 0 406.85 450.21 31.37 o 9 10 0 429.09 377.37 29.31 o 10 10 0 93.37 19.06 38.90 o 11 10 0 2.06 11.92 33.30 o 12 10 0 238.49 227.94 30.53 o 13 10 0 4.28 -6.63 38.84 o 14 10 0 41.62 69.43 27.76 o 15 10 0 25.27 -16.81 40.25 o 16 10 0 84.95 162.82 30.85 o 17 10 0 400.18 433.27 41.09 o 18 10 0 228.49 209.78 38.00 o 1 11 0 167.33 179.84 18.90 o 2 11 0 64.36 56.81 25.70 o 3 11 0 23.53 27.76 35.49 o 4 11 0 355.01 422.84 32.33 o 5 11 0 124.77 144.02 26.28 o 6 11 0 0.03 29.56 31.24 o 7 11 0 381.74 440.42 31.56 o 8 11 0 17.66 13.78 39.74 o 9 11 0 132.44 107.17 27.31 o 10 11 0 96.01 142.34 27.44 o 11 11 0 0.41 -6.51 35.88 o 12 11 0 4.19 27.37 38.32 o 13 11 0 34.85 38.39 39.29 o 14 11 0 24.76 0.00 43.35 o 15 11 0 24.18 80.19 28.73 o 16 11 0 51.30 54.17 31.56 o 0 12 0 10.30 13.33 36.52 o 1 12 0 1378.63 1307.34 32.08 o 2 12 0 72.75 85.92 26.73 o 3 12 0 807.30 780.56 38.90 o 4 12 0 93.10 50.43 27.37 o 5 12 0 2346.86 2437.64 58.93 o 6 12 0 405.50 443.77 37.94 o 7 12 0 2241.87 2111.67 58.61 o 8 12 0 1762.20 1871.37 55.26 o 9 12 0 1096.44 1092.23 47.15 o 10 12 0 507.07 499.93 37.42 o 11 12 0 72.34 110.33 30.98 o 12 12 0 50.65 -24.86 46.05 o 13 12 0 45.94 54.68 30.92 o 14 12 0 206.06 204.37 37.68 o 15 12 0 1.24 -22.29 45.09 o 1 13 0 18.75 24.62 21.99 o 2 13 0 70.09 105.56 26.54 o 3 13 0 87.34 117.03 28.98 o 4 13 0 102.12 154.19 28.73 o 5 13 0 74.49 72.52 30.01 o 6 13 0 116.55 143.44 31.04 o 7 13 0 43.83 33.88 29.43 o 8 13 0 255.11 201.15 35.55 o 9 13 0 61.85 78.84 29.37 o 10 13 0 412.29 457.87 40.00 o 11 13 0 12.42 31.11 38.58 o 12 13 0 75.87 76.26 33.36 o 13 13 0 83.12 178.02 33.36 o 0 14 0 150.87 174.03 31.95 o 1 14 0 125.57 107.26 21.83 o 2 14 0 206.42 205.85 34.91 o 3 14 0 0.06 -7.21 37.94 o 4 14 0 41.25 26.86 42.64 o 5 14 0 35.52 92.55 31.75 o 6 14 0 257.76 214.54 36.07 o 7 14 0 184.73 176.41 34.26 o 8 14 0 25.57 34.20 42.83 o 9 14 0 0.23 -18.61 40.58 o 10 14 0 4.89 27.24 39.87 o 1 15 0 1.91 -3.67 31.50 o 2 15 0 0.26 -15.84 47.21 o 3 15 0 510.51 505.41 45.15 o 4 15 0 132.56 144.08 35.36 o 5 15 0 87.08 131.91 33.81 o 6 15 0 337.91 264.97 40.83 o -24 1 1 4.62 -19.52 44.18 o -23 1 1 4.44 27.44 29.95 o -22 1 1 0.01 -41.87 41.87 o -21 1 1 107.07 162.18 29.18 o -20 1 1 13.92 27.82 34.01 o -19 1 1 33.34 80.38 22.99 o -18 1 1 78.11 126.69 23.77 o -17 1 1 862.43 980.09 39.03 o -16 1 1 2238.74 2231.09 48.37 o -15 1 1 4239.16 4125.96 62.02 o -14 1 1 563.41 525.89 26.66 o -13 1 1 311.52 300.98 21.64 o -12 1 1 152.80 91.78 17.20 o -11 1 1 41.13 38.64 14.88 o -10 1 1 852.34 697.92 23.25 o -9 1 1 64.93 59.19 12.95 o -8 1 1 28.80 6.25 16.30 o -7 1 1 2542.31 2335.04 28.98 o -6 1 1 2388.58 2114.64 25.70 o -5 1 1 7676.72 6257.09 53.78 o -4 1 1 6313.26 5410.77 45.41 o -3 1 1 4293.25 3844.76 34.52 o -2 1 1 6179.09 5796.83 36.71 o -1 1 1 6983.82 7417.16 25.96 o 0 1 1 5151.88 5573.25 85.44 o 1 1 1 1709.07 1791.40 132.78 o 2 1 1 1785.10 1633.90 16.68 o 3 1 1 1569.64 1442.09 18.16 o 4 1 1 1491.01 1573.22 20.74 o 5 1 1 2361.77 2300.77 26.41 o 6 1 1 37.60 62.73 11.79 o 7 1 1 322.26 412.85 16.30 o 8 1 1 151.12 119.41 13.85 o 9 1 1 141.12 124.63 14.88 o 10 1 1 19.66 12.82 20.55 o 11 1 1 81.42 89.59 16.55 o 12 1 1 1062.19 1040.83 31.43 o 13 1 1 0.25 25.18 19.52 o 14 1 1 259.51 222.08 24.35 o 15 1 1 320.02 322.17 26.21 o 16 1 1 115.96 168.49 24.93 o 17 1 1 224.22 211.77 27.44 o 18 1 1 204.40 263.17 28.40 o 19 1 1 946.82 1002.31 41.80 o 20 1 1 56.05 27.31 39.03 o 21 1 1 267.95 364.42 34.72 o 22 1 1 13.22 2.58 41.87 o 23 1 1 18.21 8.31 43.22 o -24 2 1 1.80 43.60 27.18 o -23 2 1 2.44 2.64 41.03 o -22 2 1 1.80 17.33 39.87 o -21 2 1 9.11 27.76 26.99 o -20 2 1 30.75 32.46 34.59 o -19 2 1 45.01 32.20 37.74 o -18 2 1 26.27 63.83 22.80 o -17 2 1 967.29 938.03 37.49 o -16 2 1 1763.70 1714.41 44.57 o -15 2 1 675.19 578.77 30.59 o -14 2 1 560.62 513.65 26.21 o -13 2 1 416.16 440.29 24.09 o -12 2 1 133.55 119.54 17.78 o -11 2 1 4022.24 3854.61 48.05 o -10 2 1 42.78 46.57 13.98 o -9 2 1 965.15 1009.79 24.41 o -8 2 1 0.83 22.86 11.85 o -7 2 1 120.28 92.68 12.17 o -6 2 1 1567.24 1323.64 22.54 o -5 2 1 5728.35 4840.05 44.31 o -4 2 1 20082.29 16848.30 85.73 o -3 2 1 11523.01 10762.86 63.83 o -2 2 1 715.46 834.27 14.30 o -1 2 1 589.43 736.77 9.27 o 0 2 1 317.72 333.66 7.31 o 1 2 1 395.42 315.41 27.15 o 2 2 1 1006.89 952.33 16.17 o 3 2 1 9024.00 8882.67 62.22 o 4 2 1 2439.47 2697.85 27.57 o 5 2 1 13297.47 12983.13 87.40 o 6 2 1 17.17 14.23 16.49 o 7 2 1 2298.11 2111.74 30.98 o 8 2 1 2878.46 2935.71 38.06 o 9 2 1 1335.25 1094.22 26.99 o 10 2 1 434.09 368.54 20.22 o 11 2 1 998.44 955.68 28.73 o 12 2 1 532.53 555.90 26.54 o 13 2 1 56.85 51.53 19.52 o 14 2 1 234.08 205.59 23.06 o 15 2 1 144.88 134.48 25.44 o 16 2 1 1175.22 999.61 38.52 o 17 2 1 441.44 464.96 31.37 o 18 2 1 151.85 107.37 28.73 o 19 2 1 147.83 151.29 27.63 o 20 2 1 420.38 431.08 36.33 o 21 2 1 37.54 72.46 29.63 o 22 2 1 51.68 74.84 30.46 o 23 2 1 0.77 -2.77 44.31 o -23 3 1 0.51 -32.27 41.61 o -22 3 1 52.88 91.97 29.31 o -21 3 1 378.78 427.60 36.58 o -20 3 1 1717.34 1750.93 53.33 o -19 3 1 1230.27 1342.90 47.08 o -18 3 1 656.79 703.20 35.23 o -17 3 1 7.03 0.00 33.17 o -16 3 1 158.36 131.65 24.47 o -15 3 1 169.65 180.60 24.28 o -14 3 1 197.43 250.61 23.90 o -13 3 1 404.58 366.54 25.25 o -12 3 1 1439.99 1404.60 34.78 o -11 3 1 4095.90 3467.97 47.40 o -10 3 1 453.39 496.91 21.38 o -9 3 1 10.69 48.82 13.53 o -8 3 1 1759.96 1726.84 29.43 o -7 3 1 8220.51 7269.06 66.02 o -6 3 1 11597.27 10646.16 86.31 o -5 3 1 18710.08 15849.34 98.35 o -4 3 1 113683.22 107382.77 240.31 o -3 3 1 51699.83 52777.54 159.54 o -2 3 1 343.97 503.35 14.88 o -1 3 1 61874.88 66235.70 201.43 o 0 3 1 0.15 6.04 11.98 o 1 3 1 24909.32 27433.28 115.13 o 2 3 1 1703.29 1928.43 24.09 o 3 3 1 2447.55 2380.00 27.37 o 4 3 1 3886.58 4564.71 47.34 o 5 3 1 3399.96 3080.62 33.75 o 6 3 1 480.16 489.56 17.78 o 7 3 1 11935.55 12568.02 104.08 o 8 3 1 4763.35 4902.72 49.01 o 9 3 1 20241.59 19299.72 142.66 o 10 3 1 146.64 91.65 16.30 o 11 3 1 11979.63 11155.49 104.92 o 12 3 1 143.67 126.30 19.26 o 13 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