#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/72/2227285.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227285_Fobs loop_ _publ_author_name 'Hemissi, Han\`ene' 'Rzaigui, Mohammed' 'Al-Deyab, Salem S.' _publ_section_title ; Bis(homopiperazine-1,4-diium) cyclotetraphosphate--telluric acid (1/2) ; _journal_coeditor_code BV2159 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2712 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.649 _cell_angle_gamma 90.000 _cell_length_a 20.8262 _cell_length_b 8.3600 _cell_length_c 17.0295 _exptl_crystal_F_000 1936.00 _reflns_d_resolution_high 0.6177 _[local]_cod_data_source_file bv2159Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cad4 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 771.69 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 558.56 587.37 40.89 o 6 0 0 59874.20 54572.23 316.13 o 8 0 0 16212.17 14023.38 159.81 o 12 0 0 26862.29 24773.21 320.37 o 14 0 0 1080.00 1001.49 65.23 o 16 0 0 1131.28 1193.08 75.25 o 18 0 0 22215.90 20613.73 231.28 o 20 0 0 21610.29 20133.90 245.40 o 22 0 0 2938.77 3106.05 128.84 o 24 0 0 9875.54 9433.46 207.32 o 26 0 0 15984.88 16423.88 585.90 o 28 0 0 5691.88 6117.65 396.42 o 30 0 0 4168.45 4340.32 176.29 o 32 0 0 2857.90 2890.58 183.84 o 1 1 0 605.81 612.02 30.32 o 3 1 0 3154.51 2996.72 96.24 o 5 1 0 2665.72 2718.19 58.59 o 7 1 0 4482.11 4057.81 70.68 o 9 1 0 4907.26 5206.76 105.21 o 11 1 0 7616.58 7420.53 156.07 o 13 1 0 4528.63 4333.37 120.17 o 15 1 0 813.76 863.57 172.28 o 17 1 0 334.22 447.60 69.39 o 19 1 0 1084.61 1127.32 86.76 o 21 1 0 239.22 256.69 80.03 o 23 1 0 67.98 64.30 129.89 o 25 1 0 680.86 663.08 127.90 o 27 1 0 25.10 -104.00 161.18 o 29 1 0 53.73 50.86 168.05 o 31 1 0 202.93 213.48 153.33 o 0 2 0 595505.88 569258.00 1143.37 o 2 2 0 10446.25 9594.40 84.80 o 4 2 0 3749.89 3548.34 63.10 o 6 2 0 2784.67 2450.60 121.42 o 8 2 0 119082.55 118600.81 1947.67 o 10 2 0 96606.00 88758.33 495.04 o 12 2 0 42287.34 40063.23 516.84 o 14 2 0 18268.63 17139.72 187.93 o 16 2 0 2998.65 2542.39 101.85 o 18 2 0 21409.66 20765.36 237.29 o 20 2 0 13031.82 12176.82 198.86 o 22 2 0 8223.65 7861.86 306.41 o 24 2 0 5094.76 5208.05 307.66 o 26 2 0 8703.24 8712.84 217.17 o 28 2 0 5979.75 6582.25 205.90 o 30 2 0 3114.76 3304.21 182.24 o 32 2 0 1328.60 1570.69 154.57 o 1 3 0 9437.53 10713.43 141.86 o 3 3 0 52824.47 55313.45 326.67 o 5 3 0 2247.56 2202.19 62.41 o 7 3 0 1611.89 1776.14 64.17 o 9 3 0 7111.27 6898.67 156.07 o 11 3 0 6702.15 7178.06 118.46 o 13 3 0 16413.63 16316.19 184.23 o 15 3 0 913.96 932.71 76.51 o 17 3 0 4267.95 3889.60 117.76 o 19 3 0 1302.93 1335.13 93.43 o 21 3 0 3829.05 3917.59 277.74 o 23 3 0 661.17 563.79 102.16 o 25 3 0 745.66 674.70 116.74 o 27 3 0 494.80 310.16 252.06 o 29 3 0 0.66 -114.40 173.16 o 31 3 0 30.51 188.22 148.40 o 0 4 0 128733.00 138793.50 812.78 o 2 4 0 12115.28 11395.39 124.64 o 4 4 0 11023.69 12674.07 135.56 o 6 4 0 8648.90 7957.67 116.35 o 8 4 0 53912.76 55140.23 365.28 o 10 4 0 81506.13 81215.70 700.08 o 12 4 0 11636.29 11562.57 162.54 o 14 4 0 4833.28 5196.68 190.98 o 16 4 0 14917.10 13988.58 198.86 o 18 4 0 15325.82 15052.14 224.88 o 20 4 0 16836.77 16611.76 242.40 o 22 4 0 3897.65 3651.17 142.10 o 24 4 0 986.92 1084.05 114.12 o 26 4 0 6131.61 6032.23 254.06 o 28 4 0 5051.87 4813.33 201.11 o 30 4 0 6852.14 7264.36 278.99 o 1 5 0 220.22 14.94 75.63 o 3 5 0 31669.54 34522.31 596.12 o 5 5 0 1591.06 1810.74 79.20 o 7 5 0 92.09 161.45 68.53 o 9 5 0 21305.30 21768.20 217.37 o 11 5 0 5366.48 5556.04 288.46 o 13 5 0 11422.73 11946.24 184.93 o 15 5 0 28.58 28.60 107.30 o 17 5 0 5467.11 5420.65 151.43 o 19 5 0 1219.50 1257.41 109.12 o 21 5 0 1246.40 1140.82 139.12 o 23 5 0 175.28 194.50 125.91 o 25 5 0 602.27 581.07 126.36 o 27 5 0 650.54 653.25 135.58 o 29 5 0 610.09 615.80 232.61 o 0 6 0 18111.45 18973.12 280.73 o 2 6 0 26731.68 27508.43 238.52 o 4 6 0 77.05 144.80 73.53 o 6 6 0 2196.72 2041.22 126.65 o 8 6 0 40682.33 42429.79 315.38 o 10 6 0 25576.29 25598.25 258.10 o 12 6 0 13669.95 13811.44 324.86 o 14 6 0 779.39 753.47 93.96 o 16 6 0 11963.72 12224.26 212.25 o 18 6 0 19781.97 20267.23 379.46 o 20 6 0 15759.08 15944.18 321.12 o 22 6 0 1319.04 1779.05 216.41 o 24 6 0 383.33 308.39 193.97 o 26 6 0 4451.86 4251.64 193.72 o 28 6 0 2632.35 2864.75 599.11 o 1 7 0 919.33 831.25 175.77 o 3 7 0 11210.80 12029.29 340.82 o 5 7 0 685.21 762.61 86.98 o 7 7 0 1509.36 1452.04 95.04 o 9 7 0 16335.99 16449.38 246.33 o 11 7 0 83.19 52.16 218.65 o 13 7 0 2526.25 2578.06 126.49 o 15 7 0 401.84 242.76 174.02 o 17 7 0 6539.48 6667.69 186.74 o 19 7 0 208.53 307.38 103.83 o 21 7 0 142.39 93.99 152.13 o 23 7 0 571.12 907.00 220.15 o 25 7 0 73.22 84.61 166.75 o 27 7 0 1831.16 2136.87 192.72 o 0 8 0 6107.36 6356.12 219.40 o 2 8 0 16603.51 16605.88 236.10 o 4 8 0 26.80 -26.42 176.52 o 6 8 0 2984.17 3271.41 127.27 o 8 8 0 25905.85 26680.80 486.42 o 10 8 0 11507.14 11487.24 212.96 o 12 8 0 6128.60 6396.02 177.17 o 14 8 0 133.30 170.04 109.89 o 16 8 0 5261.58 5241.07 175.24 o 18 8 0 9402.10 9697.31 295.69 o 20 8 0 11995.89 12069.56 390.93 o 22 8 0 678.18 775.48 224.14 o 24 8 0 1.74 -3.89 288.46 o 26 8 0 6479.47 6802.49 236.23 o 1 9 0 1918.93 2031.54 160.81 o 3 9 0 3021.27 3278.92 237.60 o 5 9 0 181.99 153.18 239.35 o 7 9 0 1944.38 1917.53 174.27 o 9 9 0 1323.17 1168.54 115.46 o 11 9 0 192.86 54.85 153.42 o 13 9 0 1434.69 1621.07 129.66 o 15 9 0 129.62 179.06 139.01 o 17 9 0 7030.81 7007.95 214.90 o 19 9 0 930.37 969.32 144.91 o 21 9 0 119.24 227.85 131.59 o 23 9 0 15.82 -163.94 324.86 o 0 10 0 10249.73 10553.15 317.13 o 2 10 0 16486.37 17243.08 271.98 o 4 10 0 19.10 100.86 183.50 o 6 10 0 1186.81 1062.41 123.58 o 8 10 0 7435.03 7642.64 200.41 o 10 10 0 2580.99 2860.45 148.07 o 12 10 0 2862.12 2904.18 169.04 o 14 10 0 1357.10 1313.99 135.39 o 16 10 0 2764.39 2824.35 291.70 o 18 10 0 7048.85 6529.47 228.28 o 20 10 0 4581.33 4940.53 211.19 o 22 10 0 143.57 256.23 164.28 o 1 11 0 1904.17 1948.80 166.54 o 3 11 0 220.68 -65.97 280.98 o 5 11 0 43.39 13.53 285.47 o 7 11 0 4799.42 4685.72 186.96 o 9 11 0 591.09 699.98 131.33 o 11 11 0 730.10 909.09 177.02 o 13 11 0 290.25 35.38 194.98 o 15 11 0 170.25 0.00 156.45 o 17 11 0 3527.66 3905.02 196.87 o 19 11 0 955.31 993.75 400.90 o 0 12 0 676.79 784.36 190.48 o 2 12 0 4846.29 4932.61 189.90 o 4 12 0 307.75 408.74 123.96 o 6 12 0 356.88 423.03 127.87 o 8 12 0 5841.45 6117.42 215.08 o 10 12 0 5159.92 4910.67 215.29 o 12 12 0 1579.88 1593.92 245.58 o 14 12 0 216.99 81.43 535.04 o 1 13 0 1293.58 1309.24 159.55 o 3 13 0 487.56 602.57 306.66 o 5 13 0 494.99 336.86 226.38 o 7 13 0 1639.59 1818.61 180.01 o 9 13 0 1036.76 978.75 296.94 o -33 1 1 70.02 296.01 149.36 o -31 1 1 1731.17 1764.34 159.37 o -29 1 1 515.16 577.70 135.63 o -27 1 1 8315.77 8851.71 214.18 o -25 1 1 26639.36 26496.14 531.05 o -23 1 1 1328.97 1500.75 162.80 o -21 1 1 20.80 103.54 76.26 o -19 1 1 15.61 -17.27 105.99 o -17 1 1 35157.18 32653.87 355.53 o -15 1 1 32974.97 30420.75 1309.42 o -13 1 1 10304.64 9284.51 133.21 o -11 1 1 12554.97 11760.13 134.16 o -9 1 1 18431.18 17578.41 145.09 o -7 1 1 123131.62 118552.48 1063.59 o -5 1 1 86587.09 80338.39 1313.91 o -3 1 1 14252.24 14729.98 332.09 o -1 1 1 126723.91 136032.33 2135.16 o 1 1 1 43763.48 44035.23 180.87 o 3 1 1 284501.97 262392.97 4821.57 o 5 1 1 84493.55 83770.65 2088.29 o 7 1 1 852.70 1133.42 104.71 o 9 1 1 34836.09 31194.07 449.77 o 11 1 1 63338.04 58190.67 866.38 o 13 1 1 21883.87 18860.78 187.75 o 15 1 1 20325.76 19296.87 205.73 o 17 1 1 11056.36 10900.00 170.11 o 19 1 1 8939.39 8667.71 168.31 o 21 1 1 22163.37 21681.68 269.67 o 23 1 1 3794.34 3690.34 145.68 o 25 1 1 6652.68 6947.04 281.73 o 27 1 1 3631.76 3495.96 166.42 o 29 1 1 15985.68 16565.05 629.78 o 31 1 1 9185.83 9781.80 288.96 o -32 2 1 958.07 730.05 161.29 o -30 2 1 456.36 648.01 193.72 o -28 2 1 21.46 -0.08 154.08 o -26 2 1 113.83 30.23 153.72 o -24 2 1 52.03 -304.92 304.92 o -22 2 1 1332.39 1286.65 104.88 o -20 2 1 974.06 1102.08 91.03 o -18 2 1 65.03 -95.39 105.21 o -16 2 1 0.60 87.71 78.78 o -14 2 1 1360.19 1309.90 78.24 o -12 2 1 1853.40 2043.14 75.61 o -10 2 1 762.79 803.28 55.11 o -8 2 1 237.59 391.80 144.85 o -6 2 1 758.73 760.13 48.24 o -4 2 1 1084.81 1207.11 47.77 o -2 2 1 360.26 389.34 43.13 o 0 2 1 2108.32 2441.25 71.06 o 2 2 1 29002.60 31278.07 209.09 o 4 2 1 4848.39 5740.74 209.68 o 6 2 1 18818.11 20572.56 280.98 o 8 2 1 7250.04 7652.16 255.80 o 10 2 1 2.73 76.25 69.56 o 12 2 1 5907.43 5803.92 110.87 o 14 2 1 8.20 95.06 70.10 o 16 2 1 1888.50 1806.64 116.93 o 18 2 1 515.03 371.19 134.63 o 20 2 1 773.06 921.44 89.58 o 22 2 1 266.18 206.07 94.75 o 24 2 1 158.32 97.79 145.77 o 26 2 1 332.79 409.32 109.26 o 28 2 1 22.74 42.41 164.08 o 30 2 1 85.73 9.41 172.21 o 32 2 1 32.92 212.26 193.91 o -31 3 1 1147.59 1253.81 156.71 o -29 3 1 491.64 778.99 129.57 o -27 3 1 8570.44 8510.66 322.37 o -25 3 1 12170.54 12090.52 237.12 o -23 3 1 303.33 417.65 94.31 o -19 3 1 2627.02 2226.93 127.15 o -17 3 1 32608.83 30748.24 284.89 o -15 3 1 51972.78 49432.24 725.52 o -13 3 1 7336.08 7127.32 129.21 o -11 3 1 6956.76 6504.02 115.65 o -9 3 1 40792.96 41872.72 793.58 o -7 3 1 85811.86 83302.97 2100.01 o -5 3 1 93453.71 96923.53 3067.61 o -3 3 1 27646.28 30983.92 472.71 o -1 3 1 67586.77 68522.22 355.04 o 1 3 1 29117.16 29421.08 282.48 o 3 3 1 74255.65 77266.45 392.60 o 5 3 1 48870.20 51840.29 1071.32 o 7 3 1 13723.75 15572.74 147.18 o 9 3 1 28439.96 26619.56 346.30 o 11 3 1 40237.77 38298.50 765.16 o 13 3 1 23052.80 22129.41 262.78 o 15 3 1 24748.46 23697.29 239.54 o 17 3 1 2913.46 2744.71 158.57 o 19 3 1 21888.68 20705.86 497.14 o 21 3 1 23968.95 24026.97 842.95 o 23 3 1 3462.06 3351.66 146.33 o 25 3 1 860.56 961.23 144.85 o 27 3 1 1605.10 1825.06 152.83 o 29 3 1 8171.16 8058.76 235.97 o 31 3 1 7350.30 8275.33 248.75 o -30 4 1 658.07 275.70 221.89 o -28 4 1 16.04 -17.36 167.30 o -26 4 1 715.88 674.33 134.13 o -24 4 1 30.44 -14.46 137.09 o -22 4 1 5878.59 5739.84 257.05 o -20 4 1 2426.21 2346.59 193.97 o -18 4 1 1.14 -113.89 148.34 o -16 4 1 283.74 360.35 109.95 o -14 4 1 2805.66 2556.53 102.43 o -12 4 1 5475.38 5538.76 119.32 o -10 4 1 4161.39 4336.29 132.14 o -8 4 1 5902.40 6025.03 121.42 o -6 4 1 2103.20 2554.53 78.35 o -4 4 1 7340.26 8276.83 114.24 o -2 4 1 955.14 1184.09 58.18 o 0 4 1 4.78 -3.55 75.54 o 2 4 1 5042.93 4841.06 88.50 o 4 4 1 662.27 634.48 59.84 o 6 4 1 50791.84 54562.67 348.18 o 8 4 1 663.01 871.36 61.98 o 10 4 1 381.58 377.76 92.25 o 12 4 1 19040.78 19521.25 374.73 o 14 4 1 573.91 491.59 77.39 o 16 4 1 1288.27 1244.57 95.69 o 18 4 1 1.52 26.51 152.83 o 20 4 1 1665.22 1697.27 116.24 o 22 4 1 478.86 479.37 104.15 o 24 4 1 182.75 92.14 131.45 o 26 4 1 1071.82 1010.77 132.52 o 28 4 1 6.08 -52.95 175.50 o 30 4 1 835.58 787.60 154.24 o -29 5 1 40.29 -55.97 181.85 o -27 5 1 11097.66 11395.17 261.97 o -25 5 1 9705.73 10283.47 235.95 o -23 5 1 4701.78 4653.40 236.85 o -21 5 1 7.56 46.98 117.57 o -19 5 1 8187.53 7814.16 185.60 o -17 5 1 21226.07 21065.75 259.48 o -15 5 1 15291.71 15488.58 214.37 o -13 5 1 4298.87 4339.13 119.68 o -11 5 1 795.71 859.55 78.04 o -9 5 1 14199.05 13993.84 175.04 o -7 5 1 66640.40 66116.52 1374.49 o -5 5 1 79772.20 81251.57 1146.37 o -3 5 1 7774.62 8617.38 127.75 o -1 5 1 59373.66 64046.82 819.01 o 1 5 1 37664.95 37404.78 416.61 o 3 5 1 38084.54 40066.62 283.46 o 5 5 1 35425.32 36172.09 299.43 o 7 5 1 1219.04 1378.41 73.25 o 9 5 1 18799.72 18821.33 202.03 o 11 5 1 9951.69 9978.39 159.19 o 13 5 1 15988.75 16274.69 208.02 o 15 5 1 3809.75 3606.56 122.52 o 17 5 1 347.32 355.53 87.27 o 19 5 1 25074.23 25198.65 303.38 o 21 5 1 18006.08 18182.98 766.65 o 23 5 1 7899.40 7842.65 342.31 o 25 5 1 10.97 93.12 133.63 o 27 5 1 887.77 877.65 170.78 o 29 5 1 6894.03 6930.13 381.21 o -28 6 1 28.86 -17.31 182.98 o -26 6 1 258.35 -83.01 181.54 o -24 6 1 331.23 482.77 150.09 o -22 6 1 4539.50 4574.56 173.64 o -20 6 1 3999.03 4095.32 153.89 o -18 6 1 2381.76 2371.52 128.93 o -16 6 1 714.32 790.84 98.89 o -14 6 1 72.53 236.74 93.05 o -12 6 1 1269.84 1273.94 171.78 o -10 6 1 4507.96 4689.71 124.99 o -8 6 1 4204.30 4519.81 351.04 o -6 6 1 22.10 -19.20 89.74 o -4 6 1 5578.62 5584.05 191.73 o -2 6 1 8636.96 8743.65 392.93 o 0 6 1 21.30 -21.33 78.23 o 2 6 1 16279.89 16796.57 475.45 o 4 6 1 162.79 149.59 75.51 o 6 6 1 748.35 991.45 199.45 o 8 6 1 4206.98 4088.15 117.41 o 10 6 1 3101.28 3200.98 152.08 o 12 6 1 19118.79 18991.93 234.97 o 14 6 1 32.18 191.75 86.50 o 16 6 1 124.77 90.20 101.06 o 18 6 1 349.00 35.29 151.13 o 20 6 1 1495.34 1619.47 125.52 o 22 6 1 3464.80 3502.93 164.08 o 24 6 1 8.50 16.00 158.03 o 26 6 1 1748.92 2003.71 362.26 o 28 6 1 47.06 234.45 134.49 o -27 7 1 5785.16 5766.05 218.21 o -25 7 1 4827.78 4946.38 197.59 o -23 7 1 2059.75 2201.58 192.22 o -21 7 1 459.70 441.18 114.55 o -19 7 1 8950.50 8775.15 213.32 o -17 7 1 15885.77 16031.22 257.74 o -15 7 1 26357.35 26804.87 325.61 o -13 7 1 3567.03 3654.28 237.85 o -11 7 1 145.04 375.42 80.92 o -9 7 1 30493.21 30181.31 333.34 o -7 7 1 10633.31 10848.54 179.26 o -5 7 1 36104.29 37211.05 668.67 o -3 7 1 355.06 361.50 106.21 o -1 7 1 697.37 671.58 80.21 o 1 7 1 27959.69 28107.37 480.93 o 3 7 1 8201.59 8504.85 306.66 o 5 7 1 26039.15 26363.12 953.39 o 7 7 1 2051.62 2011.38 102.60 o 9 7 1 22828.69 23195.16 261.79 o 11 7 1 17502.03 17930.82 241.35 o 13 7 1 21816.92 21965.22 379.96 o 15 7 1 1387.12 1339.79 108.16 o 17 7 1 6.15 -64.48 242.59 o 19 7 1 12645.97 12698.76 246.45 o 21 7 1 8006.38 8023.72 219.15 o 23 7 1 4079.59 4282.91 355.03 o 25 7 1 16.22 -169.89 169.89 o 27 7 1 164.78 249.15 239.59 o -26 8 1 136.66 108.88 150.59 o -24 8 1 217.27 270.59 140.94 o -22 8 1 3121.72 3046.39 215.91 o -20 8 1 502.44 332.88 126.17 o -18 8 1 3972.06 4162.49 166.76 o -16 8 1 410.58 364.01 121.42 o -14 8 1 476.50 661.26 141.36 o -12 8 1 1084.44 1209.55 111.83 o -10 8 1 6338.97 6020.85 162.51 o -8 8 1 6388.89 6782.40 164.47 o -6 8 1 21.79 -116.42 116.42 o -4 8 1 442.12 471.54 96.49 o -2 8 1 3461.34 3355.49 122.17 o 0 8 1 898.05 1044.39 86.52 o 2 8 1 4625.27 4884.82 139.87 o 4 8 1 3827.95 3598.39 162.31 o 6 8 1 265.53 339.02 85.29 o 8 8 1 208.56 315.93 137.37 o 10 8 1 73.41 81.72 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