#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/42/2224248.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_2224248_Fobs loop_ _publ_author_name 'Howie, R. Alan' 'de Lima, Geraldo M.' 'Tiekink, Edward R. T.' 'Wardell, James L.' 'Wardell, Solange M. S. V.' _publ_section_title ; Bis[2-(ethoxycarbonylamino)ethanaminium] hexabromidostannate ; _journal_coeditor_code HB5214 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1562 _journal_volume 65 _journal_year 2009 _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 105.934 _cell_angle_gamma 90.000 _cell_length_a 21.8907 _cell_length_b 7.4428 _cell_length_c 15.5318 _exptl_crystal_F_000 1623.69 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hb5214Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sn in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 777.83 _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 77265.76 73406.29 2129.07 o 6 0 0 42767.34 41180.34 877.72 o 8 0 0 152521.28 144281.06 2811.15 o 10 0 0 10951.74 11819.83 242.17 o 12 0 0 57695.02 56521.99 1135.91 o 14 0 0 92854.35 92393.45 2079.85 o 16 0 0 9071.36 8831.30 253.32 o 18 0 0 1108.84 1345.40 165.11 o 20 0 0 6418.27 7311.75 246.21 o 22 0 0 5370.53 5581.67 252.00 o 24 0 0 4946.42 5062.27 409.99 o 26 0 0 57591.02 58798.13 3843.37 o 3 1 0 129.70 221.43 34.15 o 5 1 0 483.81 413.72 26.79 o 7 1 0 1468.16 1613.15 45.92 o 9 1 0 522.86 515.11 41.65 o 11 1 0 7775.52 8137.67 128.53 o 13 1 0 2034.42 2280.59 115.97 o 15 1 0 1010.71 912.55 87.04 o 17 1 0 7117.52 6923.12 158.00 o 19 1 0 5242.02 5293.24 162.64 o 21 1 0 4375.85 4542.60 163.30 o 23 1 0 7.11 -40.87 96.78 o 25 1 0 9.93 119.97 145.34 o 27 1 0 111.50 219.74 137.58 o 0 2 0 49141.80 46878.60 942.42 o 2 2 0 137197.70 136142.92 2535.95 o 4 2 0 95959.74 92537.91 1567.12 o 6 2 0 19246.79 19901.21 336.15 o 8 2 0 135383.91 129538.14 2023.77 o 10 2 0 155077.75 148748.61 3420.38 o 12 2 0 53070.57 54315.59 4442.37 o 14 2 0 54699.72 53923.41 701.55 o 16 2 0 167756.06 169487.52 2654.43 o 18 2 0 168471.33 173356.63 3407.59 o 20 2 0 28063.18 28064.57 670.52 o 22 2 0 615.07 654.81 108.23 o 24 2 0 1384.46 1212.02 127.98 o 26 2 0 9016.91 8600.59 421.74 o 1 3 0 182.24 152.59 42.78 o 3 3 0 16864.23 16964.90 271.63 o 5 3 0 518.44 573.41 58.44 o 7 3 0 1315.30 1213.16 103.47 o 9 3 0 828.56 814.92 83.41 o 11 3 0 11279.47 11984.31 231.26 o 13 3 0 2796.18 2787.97 129.29 o 15 3 0 17715.81 18228.32 375.55 o 17 3 0 1309.55 1405.25 135.02 o 19 3 0 1568.49 1741.28 192.38 o 21 3 0 18.32 -131.46 153.83 o 23 3 0 6097.04 6302.98 326.15 o 25 3 0 386.31 795.91 227.17 o 0 4 0 388770.88 377944.28 6433.14 o 2 4 0 158621.72 158610.13 2085.07 o 4 4 0 52106.27 52415.30 765.38 o 6 4 0 10673.74 10314.35 182.19 o 8 4 0 64988.53 65472.72 992.10 o 10 4 0 10807.44 12470.06 531.55 o 12 4 0 24117.92 23724.70 437.67 o 14 4 0 43856.36 43758.88 798.80 o 16 4 0 1262.39 1571.37 148.33 o 18 4 0 946.44 972.30 149.99 o 20 4 0 1179.63 1647.54 212.95 o 22 4 0 1338.39 1204.27 205.02 o 24 4 0 5536.78 5493.47 350.46 o 1 5 0 1633.73 1685.29 84.90 o 3 5 0 8151.73 8289.45 177.01 o 5 5 0 11580.10 12199.46 241.93 o 7 5 0 7746.81 7794.27 213.83 o 9 5 0 241.50 575.51 143.20 o 11 5 0 11330.04 11328.35 273.34 o 13 5 0 22.84 176.67 131.31 o 15 5 0 2305.67 2545.21 203.31 o 17 5 0 2861.79 2638.81 275.69 o 19 5 0 4265.14 4848.88 311.65 o 21 5 0 7164.38 6154.63 371.10 o 23 5 0 1239.53 1390.15 211.58 o 0 6 0 47.38 -61.84 133.35 o 2 6 0 1644.38 1713.98 126.47 o 4 6 0 8433.69 8546.17 201.20 o 6 6 0 173.87 336.83 66.94 o 8 6 0 35467.45 36026.94 783.01 o 10 6 0 39336.54 39889.87 1084.34 o 12 6 0 21070.57 21367.16 635.95 o 14 6 0 19100.60 19438.62 725.07 o 16 6 0 46888.97 47254.93 1812.83 o 18 6 0 38587.42 40356.61 1500.19 o 20 6 0 13289.31 12017.40 633.29 o 1 7 0 4128.03 4106.46 151.04 o 3 7 0 10963.55 10926.06 283.02 o 5 7 0 1244.08 1301.94 98.21 o 7 7 0 808.30 924.46 88.28 o 9 7 0 1318.77 1292.70 98.86 o 11 7 0 9104.14 8513.87 565.15 o 13 7 0 38.07 92.09 190.68 o 15 7 0 6337.54 6204.90 328.40 o 17 7 0 468.59 473.14 319.73 o 0 8 0 30844.93 30447.27 1146.03 o 2 8 0 26753.09 25449.74 698.77 o 4 8 0 5961.21 5582.77 224.01 o 6 8 0 5870.69 5491.46 262.50 o 8 8 0 9163.23 8212.64 547.02 o 10 8 0 1467.30 1211.13 162.59 o 12 8 0 50.18 13.81 411.51 o 14 8 0 666.73 393.55 287.07 o 1 9 0 999.28 1000.09 212.96 o 3 9 0 1196.78 682.88 196.53 o 5 9 0 3089.81 2856.35 241.07 o 7 9 0 5234.29 4787.67 327.18 o 9 9 0 318.43 83.79 235.24 o -27 1 1 15785.73 14353.89 642.14 o -25 1 1 8606.98 8253.76 412.71 o -23 1 1 1314.02 1530.96 135.47 o -21 1 1 2433.12 2339.73 149.46 o -19 1 1 19442.36 19995.80 324.41 o -17 1 1 56457.92 56363.61 834.54 o -15 1 1 1862.86 1918.95 79.83 o -13 1 1 1019.25 7698.63 1151.43 o -11 1 1 42846.59 42101.21 571.16 o -9 1 1 59947.12 56419.35 790.00 o -7 1 1 43171.99 41754.71 617.02 o -5 1 1 546.20 509.66 38.42 o -3 1 1 30334.59 29941.35 653.38 o -1 1 1 71215.69 68785.77 3709.25 o 1 1 1 105449.20 103650.45 4803.46 o 3 1 1 2746.52 2775.24 71.60 o 5 1 1 3246.87 2959.95 75.73 o 7 1 1 96428.49 93518.65 1367.21 o 9 1 1 95539.37 92856.52 1262.24 o 11 1 1 508.52 639.96 49.37 o 13 1 1 4714.73 5333.00 249.84 o 15 1 1 23006.25 23891.56 484.21 o 17 1 1 52529.64 54348.75 818.19 o 19 1 1 4593.16 4766.35 143.15 o 21 1 1 2393.85 2377.11 110.43 o 23 1 1 6112.94 5818.04 263.39 o 25 1 1 18276.12 18381.34 823.71 o -26 2 1 2186.07 1838.46 222.26 o -24 2 1 1495.90 1226.95 116.61 o -22 2 1 1903.74 1789.35 117.15 o -20 2 1 839.81 830.80 75.00 o -18 2 1 3788.50 3446.20 107.06 o -16 2 1 4670.80 4827.60 132.23 o -14 2 1 816.10 808.45 55.55 o -12 2 1 1996.43 1952.61 60.15 o -10 2 1 11333.27 11151.30 260.64 o -8 2 1 1219.56 1118.17 88.95 o -6 2 1 1136.28 1004.34 40.45 o -4 2 1 50810.05 48472.52 760.29 o -2 2 1 37139.09 38100.85 1328.26 o 0 2 1 6312.97 6064.52 114.75 o 2 2 1 9697.50 9786.82 166.39 o 4 2 1 2519.57 2560.09 75.66 o 6 2 1 199.59 220.11 39.98 o 8 2 1 5024.61 4965.98 97.39 o 10 2 1 19291.16 18813.60 274.80 o 12 2 1 7251.64 7706.17 141.28 o 14 2 1 1453.29 1515.31 63.13 o 16 2 1 20.24 227.25 70.87 o 18 2 1 2462.78 2527.94 89.93 o 20 2 1 215.42 179.49 70.02 o 22 2 1 1454.88 1291.59 162.89 o 24 2 1 2908.92 2536.64 184.46 o 26 2 1 468.04 582.86 208.10 o -25 3 1 9697.48 10407.09 593.33 o -23 3 1 152.03 280.50 194.44 o -21 3 1 6496.98 6053.59 293.53 o -19 3 1 22874.52 23831.41 623.38 o -17 3 1 47487.74 47440.35 1022.15 o -15 3 1 841.79 1171.35 155.80 o -13 3 1 2230.82 2616.21 156.12 o -11 3 1 24138.38 25417.97 5282.01 o -9 3 1 70378.45 70650.38 987.34 o -7 3 1 18985.17 20135.04 843.53 o -5 3 1 915.09 916.51 48.86 o -3 3 1 28417.07 30124.67 748.88 o -1 3 1 78849.84 75214.43 1166.19 o 1 3 1 29232.56 28667.55 421.59 o 3 3 1 199.34 260.45 51.41 o 5 3 1 6289.07 6460.58 123.30 o 7 3 1 30062.64 29602.39 524.96 o 9 3 1 34081.75 34407.74 516.81 o 11 3 1 632.77 48259.04 9969.33 o 13 3 1 344.52 522.95 99.02 o 15 3 1 8866.16 9494.17 366.14 o 17 3 1 34957.90 34040.38 729.06 o 19 3 1 4068.35 4305.54 189.85 o 21 3 1 38.35 -191.15 153.44 o 23 3 1 8178.69 8314.62 370.60 o 25 3 1 26309.25 25750.43 1302.67 o -24 4 1 1511.49 1438.34 185.87 o -22 4 1 8480.23 8265.93 374.36 o -20 4 1 21384.85 20736.09 748.10 o -18 4 1 5262.12 5152.53 395.10 o -16 4 1 204.79 5.60 133.95 o -14 4 1 883.40 851.77 130.82 o -12 4 1 972.03 1181.55 126.50 o -10 4 1 2465.49 3158.77 218.37 o -8 4 1 41813.96 40949.36 750.44 o -6 4 1 59174.08 58493.64 717.83 o -4 4 1 12881.37 13223.17 240.58 o -2 4 1 4580.16 4816.36 110.21 o 0 4 1 46061.68 45243.96 532.40 o 2 4 1 3183.43 2987.33 81.33 o 4 4 1 40.52 208.55 55.39 o 6 4 1 36125.25 36140.94 456.54 o 8 4 1 17581.85 17808.14 338.53 o 10 4 1 2803.82 3071.48 208.75 o 12 4 1 15606.07 15039.08 351.44 o 14 4 1 23862.75 23322.34 478.55 o 16 4 1 10873.44 10387.21 328.90 o 18 4 1 1501.00 1507.32 171.62 o 20 4 1 1889.75 2173.54 220.39 o 22 4 1 58.80 102.01 164.84 o 24 4 1 361.98 88.94 164.80 o -23 5 1 475.08 445.33 233.02 o -21 5 1 360.79 522.06 230.28 o -19 5 1 6794.98 7470.91 513.04 o -17 5 1 10417.53 10747.52 364.17 o -15 5 1 549.96 688.59 165.52 o -13 5 1 848.56 891.37 138.29 o -11 5 1 8459.56 8609.43 300.32 o -9 5 1 41958.24 45763.64 1494.14 o -7 5 1 6029.61 6480.29 154.80 o -5 5 1 369.48 397.67 71.64 o -3 5 1 14349.52 14073.96 234.93 o -1 5 1 45817.21 45572.24 685.51 o 1 5 1 17198.80 17017.97 264.81 o 3 5 1 2995.92 3454.55 105.58 o 5 5 1 14069.49 14847.17 286.68 o 7 5 1 36654.65 36459.33 721.54 o 9 5 1 43491.55 45847.98 871.67 o 11 5 1 8239.89 8126.72 273.91 o 13 5 1 7018.04 6874.07 230.31 o 15 5 1 17286.72 16943.10 519.32 o 17 5 1 26559.66 27580.85 917.44 o 19 5 1 1350.41 1273.53 176.16 o 21 5 1 101.50 365.50 156.03 o -20 6 1 1977.04 2227.01 228.98 o -18 6 1 15112.11 15131.28 653.57 o -16 6 1 19909.78 20030.39 841.31 o -14 6 1 633.74 701.06 167.74 o -12 6 1 9049.72 8844.82 337.04 o -10 6 1 10026.05 10213.64 342.62 o -8 6 1 7839.76 8631.83 236.87 o -6 6 1 18362.86 18455.77 395.40 o -4 6 1 60260.62 59248.50 967.53 o -2 6 1 61291.55 61194.80 951.47 o 0 6 1 2772.12 2758.24 120.75 o 2 6 1 217.03 399.81 83.15 o 4 6 1 1627.74 1664.98 105.65 o 6 6 1 428.35 453.37 92.86 o 8 6 1 21789.64 21893.55 501.04 o 10 6 1 58857.00 58529.63 1708.18 o 12 6 1 23085.32 22263.18 676.57 o 14 6 1 2062.16 2001.54 196.42 o 16 6 1 914.29 916.76 197.43 o 18 6 1 6059.07 5153.29 378.61 o 20 6 1 212.72 -35.84 240.72 o -19 7 1 14533.32 13727.88 807.11 o -17 7 1 9505.23 9877.63 555.64 o -15 7 1 3389.33 3039.37 269.97 o -13 7 1 3456.62 3637.08 253.00 o -11 7 1 6099.54 7357.93 508.98 o -9 7 1 15991.09 16257.27 473.76 o -7 7 1 3130.04 3439.82 678.34 o -5 7 1 3917.11 3653.41 154.28 o -3 7 1 6266.28 6571.61 202.13 o -1 7 1 16859.22 16491.55 356.38 o 1 7 1 8276.85 7794.69 243.16 o 3 7 1 1566.49 1625.44 123.07 o 5 7 1 1841.67 1703.26 97.80 o 7 7 1 5316.46 5065.95 194.20 o 9 7 1 4513.12 4227.40 175.75 o 11 7 1 36.96 90.73 214.67 o 13 7 1 58.46 474.50 310.04 o 15 7 1 3216.08 2744.94 352.36 o 17 7 1 6463.69 6892.33 609.89 o -14 8 1 819.88 1312.97 370.79 o -12 8 1 1700.80 2024.89 274.95 o -10 8 1 3975.03 3367.02 415.52 o -8 8 1 31826.05 29472.27 1270.32 o -6 8 1 37556.27 34337.13 1421.22 o -4 8 1 12346.54 10890.54 386.56 o -2 8 1 7270.55 6590.71 222.08 o 0 8 1 18724.32 17879.71 460.83 o 2 8 1 9319.65 8599.10 317.83 o 4 8 1 1642.41 1711.72 127.75 o 6 8 1 27603.97 26093.32 902.58 o 8 8 1 10982.61 10420.44 533.69 o 10 8 1 5839.18 5156.49 379.40 o 12 8 1 11978.81 10879.70 662.93 o 14 8 1 19925.33 18450.84 1216.97 o -9 9 1 6276.17 5756.60 343.86 o -7 9 1 2615.03 2178.99 230.19 o -5 9 1 4209.17 3562.96 286.23 o -3 9 1 2156.48 2219.46 553.31 o -1 9 1 4679.30 4357.60 350.90 o 1 9 1 3466.98 3438.16 330.84 o 3 9 1 2943.90 2481.48 224.92 o 5 9 1 4451.47 3934.23 318.19 o 7 9 1 8162.78 7234.37 406.89 o 9 9 1 7882.68 6907.21 641.36 o -26 0 2 45951.91 47056.83 2341.16 o -24 0 2 23384.15 23874.58 1180.60 o -22 0 2 41480.12 39935.20 1463.49 o -20 0 2 94051.89 94786.20 2472.81 o -18 0 2 45873.79 45168.37 1056.11 o -16 0 2 7676.86 8025.21 265.63 o -14 0 2 52200.84 57693.43 1148.07 o -12 0 2 5386.36 5317.11 159.82 o -10 0 2 244.94 90.19 74.07 o -8 0 2 149480.52 142555.92 3276.75 o -6 0 2 319125.59 280057.97 8176.48 o -4 0 2 63820.32 56064.77 1502.27 o 2 0 2 53975.65 49959.49 1905.13 o 4 0 2 218555.25 197525.41 4163.05 o 6 0 2 588526.31 479502.88 9155.11 o 8 0 2 477429.41 424313.06 8490.09 o 10 0 2 46711.36 45935.05 912.58 o 12 0 2 11003.83 11995.64 261.31 o 14 0 2 18209.78 19232.86 397.75 o 16 0 2 29689.82 30960.57 613.02 o 18 0 2 7135.73 7160.62 245.84 o 20 0 2 37415.03 40160.97 988.85 o 22 0 2 7749.15 7917.39 350.93 o 24 0 2 1291.54 1688.25 224.67 o 26 0 2 3009.48 2979.58 291.25 o -27 1 2 2356.18 2071.53 282.03 o -25 1 2 2701.36 2176.34 206.69 o -23 1 2 465.64 517.15 93.40 o -21 1 2 270.99 304.51 72.25 o -19 1 2 111.48 152.10 66.41 o -17 1 2 53.41 67.24 63.27 o -15 1 2 938.41 1034.33 70.32 o -13 1 2 825.60 919.90 83.65 o -11 1 2 28.04 69.52 49.36 o -9 1 2 74.74 27.02 43.69 o -7 1 2 4905.31 4918.09 115.32 o -5 1 2 153.35 153.57 37.31 o -3 1 2 861.21 824.77 49.87 o -1 1 2 3.11 -76.47 50.98 o 1 1 2 246.29 334.41 54.09 o 3 1 2 9905.59 9768.98 149.73 o 5 1 2 33330.97 32662.24 454.66 o 7 1 2 4467.35 4276.63 78.09 o 9 1 2 9724.54 9890.48 137.99 o 11 1 2 4521.08 4415.44 87.18 o 13 1 2 2975.10 3183.33 83.70 o 15 1 2 54.92 313.40 68.73 o 17 1 2 4608.21 4796.74 116.41 o 19 1 2 5776.53 5621.88 156.36 o 21 1 2 5362.17 5355.02 164.20 o 23 1 2 7099.48 7094.91 358.66 o 25 1 2 5367.43 5569.71 343.34 o -26 2 2 4588.39 4712.89 274.05 o -24 2 2 29815.71 29324.15 950.74 o -22 2 2 9833.38 10033.32 419.49 o -20 2 2 8098.81 8394.69 313.23 o -18 2 2 18313.98 19093.86 335.63 o -16 2 2 4721.68 5118.75 201.51 o -14 2 2 34241.73 33162.65 491.61 o -12 2 2 259627.48 245861.56 3649.92 o -10 2 2 441543.13 390954.78 7171.13 o -8 2 2 186085.83 166548.86 2513.66 o -6 2 2 30101.54 29135.32 499.92 o -4 2 2 234487.98 213339.13 3409.81 o -2 2 2 118627.87 115574.63 6979.95 o 0 2 2 19878.25 19412.89 336.83 o 2 2 2 167666.39 164028.63 3173.03 o 4 2 2 96362.04 92245.80 1428.42 o 6 2 2 1969.47 1992.27 74.93 o 8 2 2 143.77 136.93 47.95 o 10 2 2 51119.29 51408.93 674.60 o 12 2 2 9853.53 11252.91 541.13 o 14 2 2 22400.14 22715.28 328.12 o 16 2 2 109237.15 113704.61 1958.44 o 18 2 2 40132.59 42027.94 747.13 o 20 2 2 17900.95 18186.13 408.84 o 22 2 2 37115.24 37097.70 1024.99 o 24 2 2 52352.90 52919.39 2104.12 o -25 3 2 10.01 364.27 291.19 o -23 3 2 541.43 568.55 218.79 o -21 3 2 5005.21 5147.99 304.86 o -19 3 2 929.98 1154.44 210.10 o -17 3 2 6449.28 6095.64 224.44 o -15 3 2 14.18 117.73 101.21 o -13 3 2 630.66 497.34 113.44 o -11 3 2 126.96 163.15 95.90 o -9 3 2 371.51 286.14 115.07 o -7 3 2 2382.24 2512.69 129.74 o -5 3 2 9688.32 9730.20 174.02 o -3 3 2 8020.77 8400.08 294.11 o -1 3 2 2917.00 2705.84 79.26 o 1 3 2 10340.44 10168.83 176.00 o 3 3 2 345.38 361.86 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