#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/68/2226809.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_2226809_Fobs loop_ _publ_author_name 'Kaabi, Kamel' 'El Glaoui, Meher' 'Jeanneau, Erwann' 'Lefebvre, Frederic' 'Ben Nasr, Cherif' _publ_section_title ; Furfurylammonium chloridozincophosphate ; _journal_coeditor_code BX2290 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1046 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_date 10-07-02 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 106.233(3) _cell_angle_gamma 90 _cell_length_a 12.7588(4) _cell_length_b 9.6339(2) _cell_length_c 8.6281(2) _[local]_cod_data_source_file bx2290Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 2 0 0 9458.50 9602.68 26.75 o 3 0 0 1672.24 1459.66 10.05 o 4 0 0 37.45 25.50 2.76 o 5 0 0 8389.37 8437.55 28.64 o 6 0 0 5410.37 5522.24 32.56 o 7 0 0 8.61 2.37 6.39 o 8 0 0 1081.63 1147.70 24.54 o 9 0 0 583.56 608.45 20.16 o 10 0 0 1447.27 1396.12 30.87 o 11 0 0 3978.75 3793.39 52.41 o 12 0 0 319.72 335.65 20.64 o 13 0 0 754.53 737.68 29.14 o 14 0 0 74.31 54.62 17.59 o 15 0 0 83.91 52.81 18.87 o 16 0 0 272.19 308.86 40.22 o 2 1 0 2075.55 2058.78 6.85 o 3 1 0 4035.59 3956.39 13.16 o 4 1 0 286.91 306.80 4.27 o 5 1 0 135.08 91.28 3.66 o 6 1 0 1431.72 1480.48 11.38 o 7 1 0 4139.78 4171.09 20.56 o 8 1 0 946.24 991.93 13.71 o 9 1 0 3151.77 3125.00 25.09 o 10 1 0 2060.35 2120.10 25.94 o 11 1 0 418.60 370.11 15.13 o 12 1 0 19.82 13.67 10.05 o 13 1 0 13.91 12.50 10.76 o 14 1 0 22.81 14.53 11.20 o 15 1 0 1.97 3.24 11.31 o 16 1 0 -4.18 2.79 19.20 o 0 2 0 645.89 694.34 7.57 o 1 2 0 109.97 99.97 2.20 o 2 2 0 8241.58 8297.70 15.91 o 3 2 0 1369.40 1395.25 7.17 o 4 2 0 1129.87 1249.22 7.98 o 5 2 0 2514.09 2626.44 12.76 o 6 2 0 5732.04 5668.98 24.71 o 7 2 0 181.98 209.87 7.36 o 8 2 0 109.73 104.43 7.16 o 9 2 0 81.62 68.33 7.39 o 10 2 0 935.22 893.44 15.86 o 11 2 0 1339.12 1290.27 19.75 o 12 2 0 452.89 396.57 14.13 o 13 2 0 77.35 66.66 12.00 o 14 2 0 24.04 21.11 10.57 o 15 2 0 30.02 26.60 11.68 o 1 3 0 19738.06 19535.33 59.62 o 2 3 0 11783.86 12053.14 24.07 o 3 3 0 1678.59 1785.80 8.90 o 4 3 0 3692.16 3750.17 15.90 o 5 3 0 1258.97 1274.87 12.52 o 6 3 0 2958.68 2983.99 23.86 o 7 3 0 2844.84 2897.48 22.19 o 8 3 0 257.76 281.43 8.87 o 9 3 0 11.21 5.19 6.60 o 10 3 0 81.42 93.44 8.41 o 11 3 0 1464.00 1404.04 20.85 o 12 3 0 2850.40 2717.05 29.31 o 13 3 0 964.00 940.81 19.30 o 14 3 0 95.80 85.42 14.41 o 15 3 0 56.32 58.01 30.52 o 0 4 0 17.83 0.16 2.97 o 1 4 0 120.62 59.24 3.75 o 2 4 0 150.13 208.95 3.92 o 3 4 0 442.33 393.03 6.08 o 4 4 0 586.28 572.83 6.91 o 5 4 0 387.73 407.84 6.69 o 6 4 0 306.33 316.80 9.50 o 7 4 0 191.19 196.81 10.47 o 8 4 0 9.03 4.98 6.60 o 9 4 0 426.67 399.74 13.27 o 10 4 0 10.47 8.05 8.48 o 11 4 0 203.82 208.18 12.14 o 12 4 0 215.43 229.29 14.72 o 13 4 0 -1.59 0.78 16.44 o 14 4 0 77.53 77.26 19.64 o 1 5 0 1369.96 1414.09 10.82 o 2 5 0 4785.95 4810.10 21.40 o 3 5 0 314.39 364.79 5.75 o 4 5 0 1204.08 1246.73 12.46 o 5 5 0 28.16 24.67 4.58 o 6 5 0 627.71 640.22 12.19 o 7 5 0 2700.91 2622.43 33.05 o 8 5 0 2241.05 2141.44 25.12 o 9 5 0 2188.14 2167.57 26.56 o 10 5 0 866.71 847.09 21.84 o 11 5 0 25.62 37.29 11.54 o 12 5 0 222.12 237.52 15.78 o 13 5 0 274.86 262.03 23.22 o 14 5 0 44.16 36.54 27.80 o 0 6 0 11236.39 11366.06 42.47 o 1 6 0 2771.77 2997.24 16.32 o 2 6 0 49.23 50.84 4.79 o 3 6 0 18.77 16.27 3.75 o 4 6 0 381.85 370.95 8.09 o 5 6 0 1420.06 1440.42 17.30 o 6 6 0 632.41 619.93 12.83 o 7 6 0 51.13 75.53 8.05 o 8 6 0 489.01 473.57 17.45 o 9 6 0 475.69 509.07 15.46 o 10 6 0 375.69 415.70 14.78 o 11 6 0 880.31 827.37 24.11 o 12 6 0 0.93 2.13 5.22 o 13 6 0 307.53 301.47 24.87 o 14 6 0 120.03 154.20 23.99 o 1 7 0 326.35 342.60 6.38 o 2 7 0 2246.11 2296.86 21.80 o 3 7 0 2353.29 2367.35 23.35 o 4 7 0 663.70 691.35 14.13 o 5 7 0 40.52 44.58 7.27 o 6 7 0 161.55 134.26 8.57 o 7 7 0 72.69 74.73 7.77 o 8 7 0 128.90 124.90 10.47 o 9 7 0 1.69 2.38 8.40 o 10 7 0 134.73 132.57 11.35 o 11 7 0 139.22 145.24 12.15 o 12 7 0 32.15 39.21 10.42 o 0 8 0 1221.59 1165.75 19.81 o 1 8 0 318.91 324.03 7.79 o 2 8 0 68.34 73.22 5.30 o 3 8 0 949.31 950.41 16.15 o 4 8 0 3214.94 3303.75 29.84 o 5 8 0 2821.00 2806.25 29.59 o 6 8 0 2033.72 2147.51 26.94 o 7 8 0 1190.91 1160.02 19.06 o 8 8 0 67.57 66.16 9.51 o 9 8 0 239.09 257.30 15.05 o 10 8 0 905.81 853.16 24.54 o 11 8 0 718.40 686.45 23.32 o 12 8 0 177.15 171.83 24.90 o 1 9 0 595.30 644.11 13.27 o 2 9 0 1458.73 1477.89 19.68 o 3 9 0 1041.35 1041.77 23.14 o 4 9 0 709.56 690.34 20.24 o 5 9 0 432.02 457.70 17.28 o 6 9 0 95.09 78.96 10.18 o 7 9 0 125.92 127.07 10.57 o 8 9 0 24.95 25.93 11.35 o 9 9 0 63.79 37.92 11.99 o 10 9 0 6.07 2.66 11.64 o 11 9 0 72.53 71.90 13.39 o 0 10 0 920.78 930.96 37.71 o 1 10 0 985.08 953.70 38.25 o 2 10 0 386.34 417.56 25.96 o 3 10 0 123.64 119.81 11.69 o 4 10 0 337.26 343.31 16.01 o 5 10 0 176.13 181.14 13.50 o 6 10 0 66.75 74.88 9.35 o 7 10 0 68.84 55.16 9.55 o 8 10 0 -1.79 0.98 10.44 o 9 10 0 251.24 237.83 16.77 o 10 10 0 232.35 256.29 16.48 o 11 10 0 32.07 36.09 15.17 o 1 11 0 297.61 327.63 25.59 o 2 11 0 1103.37 1104.96 43.23 o 3 11 0 1177.17 1174.87 44.16 o 4 11 0 348.26 359.47 27.07 o 5 11 0 -4.47 6.20 12.44 o 6 11 0 67.22 44.80 11.65 o 7 11 0 345.36 362.50 17.75 o 8 11 0 537.55 585.27 27.00 o 9 11 0 427.43 409.08 40.25 o 0 12 0 0.77 1.06 8.63 o 1 12 0 4.11 5.41 10.73 o -17 1 1 97.82 124.12 33.13 o -16 1 1 -1.34 0.26 15.32 o -15 1 1 9.64 6.51 11.70 o -14 1 1 222.66 214.72 14.76 o -13 1 1 961.36 915.81 22.43 o -12 1 1 697.78 668.40 18.81 o -11 1 1 10.53 6.67 9.07 o -10 1 1 573.51 588.93 15.19 o -9 1 1 329.28 323.87 7.46 o -8 1 1 3260.40 3200.04 18.04 o -7 1 1 9844.39 9942.05 28.31 o -6 1 1 2002.26 2136.95 11.19 o -5 1 1 839.07 887.78 6.56 o -4 1 1 5329.71 5801.32 15.35 o -3 1 1 6546.78 6861.12 14.31 o -2 1 1 22973.19 23038.85 62.11 o -1 1 1 769.18 640.59 7.54 o 0 1 1 78.28 82.21 2.63 o 1 1 1 1761.06 1608.03 7.53 o 2 1 1 7399.04 7328.94 15.98 o 3 1 1 5413.47 5369.11 15.26 o 4 1 1 18518.59 18557.76 30.88 o 5 1 1 1601.57 1489.14 13.32 o 6 1 1 1799.64 1874.38 20.46 o 7 1 1 1800.69 1775.67 21.91 o 8 1 1 781.85 785.90 14.28 o 9 1 1 1085.83 1110.94 17.58 o 10 1 1 277.82 269.68 11.52 o 11 1 1 440.65 461.22 16.03 o 12 1 1 555.81 535.26 19.84 o 13 1 1 282.98 270.42 15.15 o 14 1 1 155.75 152.29 13.81 o 15 1 1 136.70 129.92 16.96 o -16 2 1 74.88 97.58 18.16 o -15 2 1 42.12 42.16 12.22 o -14 2 1 172.41 159.00 14.54 o -13 2 1 44.51 53.35 11.26 o -12 2 1 1590.88 1597.00 26.09 o -11 2 1 1958.58 1891.43 22.62 o -10 2 1 891.19 865.68 14.98 o -9 2 1 2320.05 2307.00 21.27 o -8 2 1 3089.95 3188.76 19.93 o -7 2 1 21.27 20.82 5.14 o -6 2 1 2723.18 2920.50 16.18 o -5 2 1 4574.83 4602.24 17.48 o -4 2 1 476.05 516.32 4.90 o -3 2 1 769.47 763.34 5.81 o -2 2 1 7.56 1.28 2.25 o -1 2 1 3936.47 3753.38 14.92 o 0 2 1 15718.30 15244.83 43.26 o 1 2 1 753.77 728.21 6.16 o 2 2 1 2681.98 2614.94 11.57 o 3 2 1 1494.33 1462.15 8.55 o 4 2 1 708.89 805.57 7.55 o 5 2 1 5541.45 5696.28 30.58 o 6 2 1 1505.44 1598.15 14.19 o 7 2 1 16.78 18.45 5.62 o 8 2 1 237.70 222.03 9.36 o 9 2 1 19.04 15.04 7.01 o 10 2 1 1263.79 1219.10 19.93 o 11 2 1 1135.07 1156.72 21.35 o 12 2 1 31.77 26.29 8.87 o 13 2 1 54.20 50.71 11.26 o 14 2 1 31.10 43.02 11.66 o 15 2 1 110.70 71.92 28.87 o -16 3 1 -2.96 20.30 19.64 o -15 3 1 28.64 29.51 12.98 o -14 3 1 66.45 62.73 11.94 o -13 3 1 79.15 76.80 11.75 o -12 3 1 41.80 40.29 8.68 o -11 3 1 313.45 289.55 11.35 o -10 3 1 6.95 0.88 6.65 o -9 3 1 4.27 5.21 6.14 o -8 3 1 477.32 479.96 10.50 o -7 3 1 5.24 3.99 5.17 o -6 3 1 408.30 399.27 6.68 o -5 3 1 573.24 583.25 6.97 o -4 3 1 996.96 1009.28 11.13 o -3 3 1 87.92 114.28 2.94 o -2 3 1 214.27 151.97 3.34 o -1 3 1 2143.63 2174.94 11.75 o 0 3 1 482.00 421.83 4.71 o 1 3 1 94.70 85.80 3.52 o 2 3 1 1724.53 1875.47 10.35 o 3 3 1 253.78 272.29 4.65 o 4 3 1 94.50 68.19 3.72 o 5 3 1 1141.25 1159.57 14.75 o 6 3 1 244.69 211.63 8.88 o 7 3 1 1703.61 1640.60 21.05 o 8 3 1 1246.48 1204.56 19.57 o 9 3 1 91.39 93.21 9.21 o 10 3 1 0.75 1.07 4.98 o 11 3 1 33.24 26.57 10.36 o 12 3 1 4.94 1.17 9.46 o 13 3 1 148.36 130.50 14.52 o 14 3 1 55.98 57.07 17.86 o -14 4 1 452.45 413.54 26.83 o -13 4 1 205.85 210.63 15.80 o -12 4 1 239.27 257.10 11.59 o -11 4 1 378.87 352.52 12.21 o -10 4 1 154.96 144.50 8.63 o -9 4 1 387.49 373.93 10.77 o -8 4 1 77.50 91.34 7.87 o -7 4 1 191.13 187.98 7.58 o -6 4 1 6780.06 6803.19 33.36 o -5 4 1 3673.11 3805.96 23.15 o -4 4 1 2782.95 2710.12 17.01 o -3 4 1 15.31 19.80 2.48 o -2 4 1 1348.09 1309.98 9.65 o -1 4 1 6961.64 7193.64 23.46 o 0 4 1 10594.95 10565.52 25.27 o 1 4 1 1778.22 1877.96 11.85 o 2 4 1 1292.59 1365.84 9.89 o 3 4 1 198.27 199.48 5.35 o 4 4 1 3273.81 3225.69 22.86 o 5 4 1 6708.56 6773.47 28.96 o 6 4 1 3191.87 3154.39 24.53 o 7 4 1 40.21 45.21 6.70 o 8 4 1 350.06 334.61 12.09 o 9 4 1 1906.39 1888.90 25.77 o 10 4 1 2128.60 2090.55 28.77 o 11 4 1 2145.27 2054.05 36.84 o 12 4 1 204.10 201.43 15.29 o 13 4 1 11.31 2.74 11.90 o 14 4 1 13.89 12.37 17.42 o -14 5 1 1.47 10.44 16.31 o -13 5 1 203.11 195.90 21.79 o -12 5 1 123.64 117.99 13.08 o -11 5 1 145.03 148.75 12.58 o -10 5 1 392.42 422.19 13.85 o -9 5 1 6.36 3.80 7.36 o -8 5 1 996.25 983.03 20.08 o -7 5 1 2955.25 2985.30 30.60 o -6 5 1 538.89 516.78 9.59 o -5 5 1 348.98 351.10 6.50 o -4 5 1 21.70 14.44 3.16 o -3 5 1 186.05 163.34 4.77 o -2 5 1 469.12 499.87 8.24 o -1 5 1 70.03 84.80 3.05 o 0 5 1 4572.93 4499.29 16.59 o 1 5 1 4803.99 4833.98 25.52 o 2 5 1 859.62 857.64 8.83 o 3 5 1 1710.44 1600.51 16.84 o 4 5 1 3276.43 3251.44 24.12 o 5 5 1 294.40 280.62 9.30 o 6 5 1 1282.65 1230.05 17.62 o 7 5 1 351.87 368.11 10.69 o 8 5 1 5.69 9.46 6.97 o 9 5 1 386.24 355.18 15.12 o 10 5 1 325.15 371.70 14.50 o 11 5 1 115.62 141.97 12.38 o 12 5 1 111.52 121.43 12.15 o 13 5 1 1.78 0.78 10.47 o 14 5 1 5.08 1.78 19.50 o -13 6 1 75.82 63.35 19.11 o -12 6 1 191.90 162.68 20.53 o -11 6 1 554.35 558.40 18.88 o -10 6 1 1076.42 1002.77 23.95 o -9 6 1 782.22 855.15 16.79 o -8 6 1 6.66 1.23 7.44 o -7 6 1 167.85 186.68 9.29 o -6 6 1 769.41 828.65 10.92 o -5 6 1 3571.01 3590.03 18.74 o -4 6 1 3604.69 3779.28 17.63 o -3 6 1 7.38 6.58 4.87 o -2 6 1 593.90 619.77 9.80 o -1 6 1 447.06 474.94 5.97 o 0 6 1 1072.63 1082.50 9.06 o 1 6 1 575.00 644.58 7.64 o 2 6 1 508.42 505.34 8.75 o 3 6 1 1013.95 991.69 16.17 o 4 6 1 3353.31 3244.33 25.97 o 5 6 1 2071.34 1970.08 21.76 o 6 6 1 3460.58 3471.39 28.88 o 7 6 1 2176.27 2133.70 32.84 o 8 6 1 219.32 211.77 12.42 o 9 6 1 4.64 2.22 9.35 o 10 6 1 7.76 14.58 9.38 o 11 6 1 23.46 26.99 10.32 o 12 6 1 -0.25 0.93 10.26 o 13 6 1 -7.75 1.57 14.97 o 14 6 1 74.68 106.60 23.49 o -13 7 1 613.51 616.23 36.18 o -12 7 1 610.25 632.84 29.05 o -11 7 1 226.22 250.00 12.74 o -10 7 1 6.89 5.46 8.46 o -9 7 1 11.27 11.84 8.23 o -8 7 1 133.89 147.50 9.66 o -7 7 1 1463.57 1452.76 20.78 o -6 7 1 126.53 142.79 8.61 o -5 7 1 1032.21 1036.47 16.24 o -4 7 1 1822.88 1805.73 16.75 o -3 7 1 4655.88 4816.38 28.26 o -2 7 1 7124.22 7281.48 33.28 o -1 7 1 2963.57 3051.85 17.20 o 0 7 1 607.16 564.87 7.28 o 1 7 1 37.29 47.78 4.04 o 2 7 1 617.58 610.34 10.07 o 3 7 1 658.12 660.39 14.12 o 4 7 1 1368.40 1379.37 18.00 o 5 7 1 4.49 0.41 6.18 o 6 7 1 2313.11 2398.18 29.08 o 7 7 1 1595.36 1654.69 25.78 o 8 7 1 1008.57 1052.19 22.31 o 9 7 1 700.19 702.97 19.86 o 10 7 1 2.96 8.24 10.08 o 11 7 1 234.17 278.53 15.16 o 12 7 1 596.47 561.44 22.61 o 13 7 1 348.69 458.39 34.62 o -12 8 1 271.17 243.19 23.60 o -11 8 1 337.99 324.15 17.40 o -10 8 1 13.76 3.77 10.57 o -9 8 1 122.07 119.97 12.85 o -8 8 1 373.56 361.37 15.93 o -7 8 1 0.49 0.89 5.26 o -6 8 1 46.27 51.04 9.26 o -5 8 1 3.03 6.44 7.96 o -4 8 1 260.62 248.27 11.56 o -3 8 1 1.08 0.97 5.34 o -2 8 1 309.26 333.33 8.40 o -1 8 1 274.31 294.32 7.80 o 0 8 1 140.65 128.16 5.59 o 1 8 1 699.35 676.76 11.62 o 2 8 1 684.98 700.30 12.67 o 3 8 1 12.65 13.46 6.56 o 4 8 1 656.00 663.47 13.87 o 5 8 1 1051.85 1063.55 17.50 o 6 8 1 314.98 325.12 11.35 o 7 8 1 62.60 62.60 8.21 o 8 8 1 164.02 158.49 12.22 o 9 8 1 481.84 498.39 17.83 o 10 8 1 6.56 10.06 9.81 o 11 8 1 20.26 9.65 12.70 o 12 8 1 92.60 83.93 19.14 o -11 9 1 120.19 105.76 18.78 o -10 9 1 38.99 46.00 11.28 o -9 9 1 685.43 671.12 21.26 o -8 9 1 1793.34 1668.58 39.61 o -7 9 1 1560.11 1607.68 28.42 o -6 9 1 1454.48 1473.95 26.33 o -5 9 1 457.35 462.08 19.07 o -4 9 1 281.98 279.71 12.52 o -3 9 1 761.62 812.88 17.35 o -2 9 1 366.59 362.99 11.40 o -1 9 1 5.75 3.72 6.22 o 0 9 1 79.41 103.82 9.00 o 1 9 1 673.22 677.73 11.76 o 2 9 1 2243.12 2126.54 25.37 o 3 9 1 2082.54 2021.59 25.49 o 4 9 1 717.72 720.33 14.93 o 5 9 1 39.04 30.77 8.30 o 6 9 1 57.64 60.61 9.34 o 7 9 1 808.32 832.13 23.69 o 8 9 1 935.08 861.61 26.94 o 9 9 1 232.38 245.78 16.50 o 10 9 1 24.10 24.94 12.00 o 11 9 1 -3.10 3.58 12.09 o -10 10 1 5.06 10.73 10.94 o -9 10 1 3.09 2.85 10.50 o -8 10 1 38.72 32.49 10.51 o -7 10 1 438.83 436.03 17.54 o -6 10 1 1563.46 1563.76 28.50 o -5 10 1 1776.32 1765.63 33.34 o -4 10 1 930.84 926.29 20.65 o -3 10 1 240.71 238.50 13.87 o -2 10 1 27.40 20.08 9.75 o -1 10 1 1069.09 1138.64 24.57 o 0 10 1 2204.36 2226.13 34.00 o 1 10 1 1464.36 1426.41 45.71 o 2 10 1 946.47 921.39 37.41 o 3 10 1 297.29 333.63 24.28 o 4 10 1 47.22 46.05 12.43 o 5 10 1 506.49 484.59 21.32 o 6 10 1 269.64 238.40 17.44 o 7 10 1 13.19 8.96 10.44 o 8 10 1 34.69 40.19 11.70 o 9 10 1 195.10 204.10 16.40 o 10 10 1 359.24 346.21 27.94 o -9 11 1 -1.75 0.26 10.83 o -8 11 1 13.31 13.14 9.92 o -7 11 1 125.21 115.39 14.31 o -6 11 1 55.22 73.11 17.94 o -5 11 1 71.46 75.45 17.96 o -4 11 1 536.42 521.37 33.00 o -3 11 1 760.39 791.96 36.76 o -2 11 1 300.92 302.61 27.35 o -1 11 1 153.57 146.69 22.84 o 0 11 1 265.83 233.79 17.62 o 1 11 1 88.98 89.50 13.42 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