#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:49:16 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181196 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/75/2227500.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_2227500_Fobs loop_ _publ_author_name 'Ng, Seik Weng' _publ_section_title ; Monoclinic modification of aquadi-n-butylbis(pyrazine-2-carboxylato-\k^2^N^1^,O)tin(IV) ; _journal_coeditor_code HB5604 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1141 _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 119.955 _cell_angle_gamma 90.000 _cell_length_a 18.8872 _cell_length_b 24.4940 _cell_length_c 15.4417 _exptl_crystal_F_000 3024.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file hb5604Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 760.68 _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 2 0 0 51400.55 52212.31 1674.01 o 4 0 0 266211.03 272365.41 11519.35 o 6 0 0 13958.79 13940.06 330.59 o 8 0 0 76596.89 72263.37 1544.09 o 10 0 0 73.97 175.66 46.47 o 12 0 0 71378.22 70409.77 1535.80 o 14 0 0 57.02 56.60 55.63 o 16 0 0 4669.83 4985.26 204.27 o 18 0 0 640.16 736.89 101.90 o 20 0 0 18982.54 18323.26 527.66 o 1 1 0 309.24 -40.28 26.85 o 3 1 0 43962.21 43931.04 985.20 o 5 1 0 31158.65 30272.93 467.45 o 7 1 0 69069.59 67231.28 1182.15 o 9 1 0 48289.24 48415.69 750.25 o 11 1 0 38757.97 36883.37 592.67 o 13 1 0 8777.02 8360.56 184.25 o 15 1 0 6705.48 6279.52 160.69 o 17 1 0 19105.71 18826.57 361.66 o 19 1 0 11396.48 11407.31 260.74 o 21 1 0 4505.58 4633.68 204.17 o 0 2 0 157020.02 155272.17 10583.44 o 2 2 0 235727.64 221905.47 6093.68 o 4 2 0 583.70 657.77 70.32 o 6 2 0 170771.42 166196.44 2655.31 o 8 2 0 32479.66 32710.72 516.51 o 10 2 0 113183.51 108245.14 2170.98 o 12 2 0 889.66 855.51 58.05 o 14 2 0 53702.38 50001.45 801.78 o 16 2 0 5654.84 5620.51 154.51 o 18 2 0 25106.61 24740.95 456.14 o 20 2 0 29.79 303.45 79.45 o 1 3 0 2383.93 2152.09 60.32 o 3 3 0 329.24 342.72 31.25 o 5 3 0 12563.80 12581.62 209.49 o 7 3 0 316.35 457.60 89.06 o 9 3 0 64334.88 64508.00 983.92 o 11 3 0 12452.21 13085.12 244.60 o 13 3 0 13067.34 13038.27 253.90 o 15 3 0 1682.13 1611.45 86.99 o 17 3 0 55264.26 53422.62 869.94 o 19 3 0 10097.51 9724.72 292.29 o 21 3 0 18109.30 18763.80 489.60 o 0 4 0 541861.25 476659.31 14231.79 o 2 4 0 20463.26 22193.26 790.16 o 4 4 0 43969.84 42605.57 644.76 o 6 4 0 10955.99 10373.98 195.94 o 8 4 0 116220.52 116701.95 2144.47 o 10 4 0 6235.22 6222.06 155.59 o 12 4 0 65989.40 64943.82 1008.43 o 14 4 0 1846.95 1638.97 84.37 o 16 4 0 11049.85 10757.52 267.81 o 18 4 0 172.12 509.99 80.63 o 20 4 0 11120.81 11324.52 340.77 o 1 5 0 48786.73 48009.41 711.54 o 3 5 0 79466.60 78249.72 2492.61 o 5 5 0 2335.99 2525.42 77.68 o 7 5 0 66246.96 68200.70 1029.18 o 9 5 0 14844.26 14914.13 313.90 o 11 5 0 33987.87 33906.79 678.44 o 13 5 0 1445.14 1370.07 95.25 o 15 5 0 25789.93 25199.56 484.03 o 17 5 0 5866.60 5603.96 182.76 o 19 5 0 34870.16 34651.02 769.59 o 0 6 0 51183.45 54722.18 1148.63 o 2 6 0 578628.25 584713.25 12856.83 o 4 6 0 18369.35 21114.62 330.61 o 6 6 0 108242.17 106738.38 1588.89 o 8 6 0 25896.31 26033.92 420.66 o 10 6 0 74746.78 73960.20 1130.25 o 12 6 0 12115.00 12221.25 239.62 o 14 6 0 11577.98 11323.86 236.25 o 16 6 0 322.69 473.40 67.97 o 18 6 0 9105.09 8997.44 373.41 o 20 6 0 18.45 280.91 142.52 o 1 7 0 17746.49 19312.88 308.18 o 3 7 0 11722.25 12230.43 225.67 o 5 7 0 47948.36 50982.94 770.21 o 7 7 0 39.48 102.83 27.33 o 9 7 0 56723.62 56419.71 869.07 o 11 7 0 24449.00 24218.99 411.48 o 13 7 0 28121.33 27821.21 476.07 o 15 7 0 596.48 786.56 76.26 o 17 7 0 18370.43 17639.08 443.51 o 19 7 0 2581.22 2485.45 163.80 o 0 8 0 41947.31 38359.27 819.25 o 2 8 0 88293.64 91640.13 1495.82 o 4 8 0 171837.11 176669.86 3208.19 o 6 8 0 37549.29 37781.17 869.89 o 8 8 0 145269.50 144378.69 2431.27 o 10 8 0 24081.57 24328.89 407.22 o 12 8 0 14626.90 14156.35 268.65 o 14 8 0 3438.02 3820.56 199.85 o 16 8 0 14044.92 13791.27 366.84 o 18 8 0 31.45 342.63 183.33 o 20 8 0 4397.19 4560.11 214.58 o 1 9 0 10027.87 10401.33 174.75 o 3 9 0 12732.94 12465.74 234.18 o 5 9 0 3146.36 3064.53 86.86 o 7 9 0 30234.59 31176.40 493.21 o 9 9 0 1787.85 1806.24 67.87 o 11 9 0 59933.19 58165.05 1116.38 o 13 9 0 1197.55 1221.72 85.05 o 15 9 0 42198.08 44248.42 919.46 o 17 9 0 105.72 225.69 71.05 o 19 9 0 29311.12 30355.92 701.35 o 0 10 0 56377.37 54034.71 1148.87 o 2 10 0 53708.20 51150.99 1198.41 o 4 10 0 20788.81 20429.37 385.74 o 6 10 0 38117.23 37459.29 649.57 o 8 10 0 12635.29 12773.98 239.01 o 10 10 0 70478.92 67378.06 1086.86 o 12 10 0 2699.94 2818.04 111.31 o 14 10 0 1490.43 1559.37 114.50 o 16 10 0 2773.10 3103.91 163.55 o 18 10 0 5023.49 5492.87 223.19 o 20 10 0 430.37 549.07 140.50 o 1 11 0 77177.45 80002.52 1191.69 o 3 11 0 27816.17 29979.92 521.04 o 5 11 0 61649.42 64932.82 1415.24 o 7 11 0 43.69 79.70 30.13 o 9 11 0 45578.98 45657.03 798.52 o 11 11 0 395.93 580.88 58.44 o 13 11 0 28332.38 28228.44 617.92 o 15 11 0 188.10 279.83 70.90 o 17 11 0 23598.95 23616.24 564.65 o 19 11 0 561.86 594.60 101.77 o 0 12 0 45471.93 43878.78 947.46 o 2 12 0 90429.06 91246.63 1357.24 o 4 12 0 34984.44 37029.55 640.79 o 6 12 0 13347.56 13222.80 264.03 o 8 12 0 8520.41 8356.21 192.24 o 10 12 0 9900.10 10100.79 229.98 o 12 12 0 3044.89 2938.22 197.66 o 14 12 0 2638.44 2582.96 150.40 o 16 12 0 5070.19 5532.32 273.66 o 18 12 0 1350.48 1617.69 136.31 o 1 13 0 21811.24 21909.04 352.90 o 3 13 0 30824.67 31054.50 544.68 o 5 13 0 2223.54 2494.20 85.19 o 7 13 0 19105.38 19975.64 379.75 o 9 13 0 1815.79 1581.26 82.23 o 11 13 0 70392.30 69019.20 1341.31 o 13 13 0 1639.78 1634.36 148.30 o 15 13 0 25264.13 25228.62 585.28 o 17 13 0 1.64 88.92 70.58 o 19 13 0 8284.02 7578.29 277.09 o 0 14 0 96249.35 95709.73 2023.06 o 2 14 0 6304.45 6087.23 123.17 o 4 14 0 25578.26 25520.42 461.49 o 6 14 0 4791.24 4834.11 130.77 o 8 14 0 34871.95 34372.88 619.08 o 10 14 0 13462.67 13337.18 331.20 o 12 14 0 10027.11 10387.04 287.47 o 14 14 0 146.54 574.13 425.22 o 16 14 0 4512.01 4960.03 205.04 o 18 14 0 33.98 528.74 363.51 o 1 15 0 21256.27 21054.84 345.60 o 3 15 0 13.08 24.70 28.34 o 5 15 0 9362.01 10095.59 217.28 o 7 15 0 1237.77 1357.78 87.29 o 9 15 0 16513.65 16030.67 378.69 o 11 15 0 7026.16 6713.33 215.84 o 13 15 0 11156.23 12832.41 942.34 o 15 15 0 71.88 53.42 63.76 o 17 15 0 21730.37 22139.23 551.93 o 0 16 0 13949.02 13851.96 360.54 o 2 16 0 63191.82 62893.03 957.25 o 4 16 0 534.68 679.64 53.12 o 6 16 0 16312.61 16241.60 323.30 o 8 16 0 2459.45 2625.56 123.59 o 10 16 0 5502.46 5897.68 195.32 o 12 16 0 1260.07 1489.78 183.88 o 14 16 0 7226.90 7272.22 246.21 o 16 16 0 153.79 732.41 497.81 o 18 16 0 5443.60 5532.92 271.28 o 1 17 0 3710.56 3910.55 97.57 o 3 17 0 18401.02 18255.92 350.68 o 5 17 0 6.70 39.57 65.07 o 7 17 0 10864.70 11084.40 282.99 o 9 17 0 380.92 339.85 64.86 o 11 17 0 7314.78 7350.72 270.21 o 13 17 0 3472.25 3649.43 244.83 o 15 17 0 3761.97 3949.44 245.33 o 17 17 0 22.24 27.61 73.48 o 0 18 0 60785.05 60547.22 1313.76 o 2 18 0 1221.95 1250.35 70.15 o 4 18 0 17400.72 16648.34 329.71 o 6 18 0 441.93 520.09 67.37 o 8 18 0 27540.79 27343.39 588.76 o 10 18 0 4907.44 5383.15 339.07 o 12 18 0 5583.22 5721.17 208.11 o 14 18 0 827.92 2517.06 327.64 o 16 18 0 2109.93 2084.14 157.19 o 1 19 0 8621.53 8234.67 190.92 o 3 19 0 58.32 55.92 36.13 o 5 19 0 17220.27 16885.38 340.19 o 7 19 0 177.44 152.87 53.78 o 9 19 0 15681.63 15018.09 373.30 o 11 19 0 423.13 660.28 86.52 o 13 19 0 2021.08 2836.61 280.60 o 15 19 0 435.05 450.98 89.68 o 17 19 0 2311.32 2323.56 171.13 o 0 20 0 15800.55 15270.27 501.21 o 2 20 0 40865.46 39295.64 697.58 o 4 20 0 18642.73 17488.78 349.84 o 6 20 0 10470.71 11560.42 297.74 o 8 20 0 5889.99 5665.86 194.13 o 10 20 0 6469.58 6453.75 217.16 o 12 20 0 2349.47 3047.21 519.12 o 14 20 0 3852.19 3702.85 187.64 o 16 20 0 14092.21 14743.99 435.34 o 1 21 0 488.94 402.96 62.47 o 3 21 0 5244.23 5022.46 172.03 o 5 21 0 165.57 165.01 53.89 o 7 21 0 11838.23 10986.99 295.14 o 9 21 0 216.78 173.65 109.90 o 11 21 0 2389.25 2968.71 239.28 o 13 21 0 498.95 776.05 141.41 o 15 21 0 886.23 1230.37 125.54 o 0 22 0 37624.91 35612.43 1037.23 o 2 22 0 11253.94 10752.99 241.75 o 4 22 0 12927.71 12689.99 317.87 o 6 22 0 5856.27 5798.58 194.96 o 8 22 0 5893.52 6016.15 279.27 o 10 22 0 4231.78 4606.55 387.11 o 12 22 0 5130.91 5534.71 212.96 o 14 22 0 2252.10 2682.35 196.02 o 1 23 0 6880.71 7193.27 215.06 o 3 23 0 39.46 0.88 59.44 o 5 23 0 3425.55 3216.25 143.54 o 7 23 0 416.84 473.51 87.67 o 9 23 0 136.70 319.78 71.32 o 11 23 0 280.90 1398.33 169.41 o 13 23 0 1606.94 1947.25 171.25 o 0 24 0 6650.22 6449.81 287.39 o 2 24 0 7758.57 7348.12 265.79 o 4 24 0 16398.39 15520.37 451.73 o 6 24 0 9330.83 9120.01 265.55 o 8 24 0 7133.69 7211.83 238.54 o 10 24 0 7055.82 7200.51 244.38 o 12 24 0 8953.93 9399.03 641.65 o 1 25 0 154.13 194.29 81.53 o 3 25 0 3725.68 3490.48 179.12 o 5 25 0 127.98 72.10 72.08 o 7 25 0 575.33 657.42 87.57 o 9 25 0 659.62 1861.87 186.67 o 11 25 0 1118.19 1312.30 123.15 o 13 25 0 581.87 1462.22 449.92 o 0 26 0 5245.59 5035.70 399.17 o 2 26 0 6944.29 6872.79 265.53 o 4 26 0 1152.43 1143.66 122.02 o 6 26 0 13787.27 13765.12 431.94 o 8 26 0 1346.29 1411.45 139.02 o 10 26 0 5959.39 5958.84 224.22 o 12 26 0 1926.60 2338.64 164.09 o 1 27 0 3685.95 3131.34 386.88 o 3 27 0 223.72 226.61 82.13 o 5 27 0 1581.35 1671.27 151.86 o 7 27 0 19.91 -41.05 96.37 o 9 27 0 43.11 269.62 167.95 o 11 27 0 686.61 1446.71 270.60 o 0 28 0 24641.26 24135.55 1173.14 o 2 28 0 37.18 12.81 89.63 o 4 28 0 5571.18 5139.49 328.24 o 6 28 0 105.45 2.32 75.13 o 8 28 0 3829.71 3975.42 219.31 o 10 28 0 908.89 967.65 116.12 o 1 29 0 3251.17 3291.82 391.24 o 3 29 0 12202.41 12380.54 520.43 o 5 29 0 1823.80 1662.85 255.59 o 7 29 0 2977.09 3004.14 210.77 o 0 30 0 668.73 1042.21 243.19 o 2 30 0 8910.51 8921.77 427.48 o 4 30 0 16.89 97.46 109.68 o 6 30 0 8213.47 7507.80 310.39 o 1 31 0 1892.58 2031.89 270.52 o 3 31 0 3910.02 4290.62 293.81 o -21 1 1 3780.25 3780.13 192.18 o -19 1 1 6561.26 6739.60 231.42 o -17 1 1 3055.78 3093.16 115.76 o -15 1 1 15039.41 14115.50 279.05 o -13 1 1 19198.09 18243.44 328.62 o -11 1 1 24282.48 23967.52 402.59 o -9 1 1 6113.44 5496.16 119.77 o -7 1 1 37392.16 35721.95 753.15 o -5 1 1 1175.14 1084.83 40.68 o -3 1 1 4692.89 4522.93 99.75 o -1 1 1 160230.20 134794.48 5184.65 o 1 1 1 50774.78 50740.41 1690.26 o 3 1 1 183760.80 184549.83 8168.93 o 5 1 1 34639.30 33284.90 512.31 o 7 1 1 5315.14 5178.65 111.50 o 9 1 1 17812.80 17381.50 300.44 o 11 1 1 12395.88 12089.29 232.14 o 13 1 1 17515.13 16853.44 312.94 o 15 1 1 7528.33 7454.98 182.32 o 17 1 1 1562.94 1881.07 130.37 o 19 1 1 4635.34 4870.46 216.54 o -20 2 1 1844.60 2110.73 120.56 o -18 2 1 2523.85 2842.66 260.03 o -16 2 1 43.09 36.33 40.56 o -14 2 1 2406.98 2103.21 91.86 o -12 2 1 340.18 420.67 45.74 o -10 2 1 1779.28 1975.76 74.12 o -8 2 1 1124.72 1131.59 49.86 o -6 2 1 7059.01 7134.26 133.06 o -4 2 1 6166.17 6578.45 130.99 o -2 2 1 415.27 258.93 35.08 o 0 2 1 482.33 554.53 28.00 o 2 2 1 29321.14 30082.14 539.72 o 4 2 1 4964.50 4972.92 171.83 o 6 2 1 98566.16 102491.66 1523.04 o 8 2 1 2474.67 2325.90 71.20 o 10 2 1 2735.06 2827.17 87.52 o 12 2 1 2404.21 2256.75 87.29 o 14 2 1 6019.52 5446.55 145.20 o 16 2 1 1487.24 1381.78 86.89 o 18 2 1 1191.27 1412.11 110.06 o 20 2 1 64.53 365.13 100.77 o -21 3 1 149.90 330.48 155.41 o -19 3 1 2343.24 2198.12 112.25 o -17 3 1 8.17 49.94 44.81 o -15 3 1 32582.87 31249.70 531.14 o -13 3 1 19107.84 18340.54 330.74 o -11 3 1 24352.18 24167.50 405.66 o -9 3 1 10169.19 10201.00 191.05 o -7 3 1 16686.84 15644.59 291.15 o -5 3 1 24027.69 25128.97 390.80 o -3 3 1 41669.47 44567.30 741.45 o -1 3 1 61814.43 64156.96 942.26 o 1 3 1 270.36 390.58 43.79 o 3 3 1 78.44 32.31 18.03 o 5 3 1 24804.42 26141.37 501.17 o 7 3 1 30785.90 30147.67 475.50 o 9 3 1 5665.09 6277.61 136.41 o 11 3 1 9259.60 9489.70 193.75 o 13 3 1 3038.37 2830.00 99.43 o 15 3 1 3835.91 3708.36 122.35 o 17 3 1 3310.14 3537.43 177.25 o 19 3 1 4385.57 5006.37 360.48 o -20 4 1 682.88 1594.58 369.23 o -18 4 1 758.93 961.85 90.97 o -16 4 1 18091.31 17225.16 330.24 o -14 4 1 1544.25 1533.04 80.16 o -12 4 1 10780.86 10960.43 216.86 o -10 4 1 6706.30 6171.84 151.98 o -8 4 1 54114.61 57897.09 881.76 o -6 4 1 9281.68 9422.15 166.71 o -4 4 1 85543.99 87546.84 1294.28 o -2 4 1 331.30 158.39 38.94 o 0 4 1 44936.16 44288.88 809.01 o 2 4 1 1998.18 2684.24 231.04 o 4 4 1 56333.30 54910.71 1148.91 o 6 4 1 149.24 189.45 24.72 o 8 4 1 2317.25 2267.84 86.74 o 10 4 1 174.56 200.27 34.58 o 12 4 1 209.74 221.87 44.54 o 14 4 1 2.56 28.49 40.96 o 16 4 1 8706.34 8988.69 228.55 o 18 4 1 152.97 359.27 78.55 o 20 4 1 7231.81 8009.05 434.46 o -21 5 1 16066.56 16796.93 612.77 o -19 5 1 1179.87 1121.83 98.41 o -17 5 1 14948.78 15035.77 330.06 o -15 5 1 2474.86 2478.62 194.68 o -13 5 1 5159.71 5215.95 153.98 o -11 5 1 298.40 271.04 38.61 o -9 5 1 11408.71 11268.33 207.28 o -7 5 1 1256.27 1368.48 54.17 o -5 5 1 5907.04 7256.16 130.97 o -3 5 1 87058.33 89826.67 1616.39 o -1 5 1 26885.56 27011.22 407.75 o 1 5 1 95659.29 99813.20 2793.43 o 3 5 1 36244.93 38290.02 640.43 o 5 5 1 15623.17 14884.05 245.29 o 7 5 1 3616.30 3571.52 87.66 o 9 5 1 20528.82 20619.84 348.39 o 11 5 1 3053.72 3034.61 118.44 o 13 5 1 31305.56 28390.22 686.55 o 15 5 1 575.23 649.37 91.47 o 17 5 1 7539.87 7546.69 251.12 o 19 5 1 464.87 1095.58 194.72 o -20 6 1 2487.26 2826.72 199.59 o -18 6 1 13053.05 13567.22 525.15 o -16 6 1 2692.60 2363.91 103.68 o -14 6 1 17397.48 16837.14 317.03 o -12 6 1 1018.32 917.09 59.81 o -10 6 1 27307.29 27107.21 446.70 o -8 6 1 2406.23 2478.07 77.02 o -6 6 1 46064.94 46520.13 708.62 o -4 6 1 300.55 446.91 43.35 o -2 6 1 12315.64 11831.70 213.34 o 0 6 1 20.91 95.89 20.32 o 2 6 1 77963.30 75557.23 1223.91 o 4 6 1 73.63 173.57 25.83 o 6 6 1 83960.17 88483.16 1321.81 o 8 6 1 43.27 66.19 26.67 o 10 6 1 1260.36 1330.15 65.12 o 12 6 1 411.20 417.32 47.46 o 14 6 1 12684.27 12230.50 404.28 o 16 6 1 3.66 105.44 71.30 o 18 6 1 5099.23 5523.90 241.31 o 20 6 1 503.36 1105.91 171.06 o -21 7 1 1016.13 1224.69 127.93 o -19 7 1 1992.17 1924.08 144.75 o -17 7 1 180.82 478.39 130.18 o -15 7 1 28869.38 28657.00 497.39 o -13 7 1 395.05 355.79 46.41 o -11 7 1 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