#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:32:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181064 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/44/2214438.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_2214438_Fobs loop_ _publ_author_name 'Sun, Ling-Na' 'Hu, Chang-Wen' _publ_section_title ; [\m-Pyruvic acid benzoylhydrazonato(2--)]bis[methanoldimethyltin(IV)] ; _journal_coeditor_code XU2188 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1832 _journal_page_last m1833 _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 115.346 _cell_angle_gamma 90.000 _cell_length_a 10.4076 _cell_length_b 18.9100 _cell_length_c 8.9107 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file xu2188Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050706d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 274.07 _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 1 0 0 19267.59 20002.28 240.28 o 2 0 0 890.44 796.46 39.88 o 3 0 0 428.66 413.27 27.54 o 4 0 0 3272.42 3337.21 117.79 o 5 0 0 13397.93 14950.97 341.17 o 6 0 0 6541.50 7242.35 224.36 o 7 0 0 5381.65 5486.72 203.42 o 8 0 0 265.92 241.44 65.91 o 9 0 0 204.17 175.30 67.95 o 10 0 0 1112.61 1094.08 111.92 o 11 0 0 944.81 1115.39 144.60 o 1 1 0 2666.76 2658.78 36.08 o 2 1 0 28.55 47.11 12.64 o 3 1 0 355.23 342.28 24.69 o 4 1 0 1127.51 1103.43 38.51 o 5 1 0 325.77 383.81 41.39 o 6 1 0 158.77 239.25 38.84 o 7 1 0 132.73 152.28 37.73 o 8 1 0 486.07 486.02 58.78 o 9 1 0 149.48 133.17 42.84 o 10 1 0 93.70 88.70 41.26 o 11 1 0 1.10 -9.77 39.84 o 0 2 0 36028.43 34998.61 576.45 o 1 2 0 15222.45 15796.42 122.60 o 2 2 0 30.10 39.48 7.76 o 3 2 0 536.11 520.41 19.18 o 4 2 0 4736.37 4513.58 81.50 o 5 2 0 11096.86 11406.39 161.50 o 6 2 0 6034.47 6200.81 117.21 o 7 2 0 1068.66 1209.67 68.24 o 8 2 0 82.85 40.95 34.70 o 9 2 0 169.90 169.63 49.15 o 10 2 0 391.88 379.32 61.48 o 11 2 0 495.35 489.78 72.84 o 1 3 0 5425.61 5444.05 55.79 o 2 3 0 21047.63 21614.05 170.76 o 3 3 0 10520.33 10885.25 101.56 o 4 3 0 7238.35 7393.51 82.23 o 5 3 0 702.84 718.14 29.37 o 6 3 0 48.30 64.30 18.56 o 7 3 0 753.52 776.84 38.26 o 8 3 0 2213.07 2311.81 97.13 o 9 3 0 991.09 989.32 68.96 o 10 3 0 281.98 226.33 51.92 o 11 3 0 22.39 47.44 47.43 o 0 4 0 2763.54 2972.16 80.81 o 1 4 0 3801.43 3650.67 60.72 o 2 4 0 1185.15 1190.79 23.00 o 3 4 0 2870.63 2984.79 58.18 o 4 4 0 711.36 715.65 22.96 o 5 4 0 2615.43 2636.07 47.63 o 6 4 0 490.20 507.95 38.33 o 7 4 0 7.69 -16.15 16.15 o 8 4 0 51.68 26.68 21.62 o 9 4 0 4.95 24.06 34.13 o 10 4 0 13.76 14.85 33.60 o 11 4 0 1.38 -7.82 39.21 o 1 5 0 5661.30 5743.75 115.29 o 2 5 0 6690.73 6355.48 65.50 o 3 5 0 15526.92 15902.41 140.34 o 4 5 0 4765.29 4845.23 63.87 o 5 5 0 1520.35 1510.59 48.26 o 6 5 0 18.99 3.30 15.95 o 7 5 0 1280.73 1304.48 47.26 o 8 5 0 2284.34 2306.89 69.81 o 9 5 0 879.55 1003.51 84.87 o 10 5 0 240.23 183.17 101.21 o 0 6 0 8251.27 8051.07 180.30 o 1 6 0 2785.80 2904.56 119.16 o 2 6 0 670.39 827.54 20.50 o 3 6 0 1010.33 1044.30 31.26 o 4 6 0 2462.95 2312.30 42.22 o 5 6 0 2348.63 2437.19 47.17 o 6 6 0 1766.24 1821.20 51.45 o 7 6 0 423.15 428.07 70.25 o 8 6 0 129.33 89.97 25.46 o 9 6 0 7.31 -1.09 28.81 o 10 6 0 380.71 343.57 67.27 o 1 7 0 1.95 11.51 6.42 o 2 7 0 158.30 55.95 10.49 o 3 7 0 3917.56 3637.13 51.62 o 4 7 0 1715.88 1823.68 38.21 o 5 7 0 132.19 114.82 17.40 o 6 7 0 294.01 309.61 25.67 o 7 7 0 214.52 210.81 42.00 o 8 7 0 351.10 299.98 54.57 o 9 7 0 355.40 334.39 46.73 o 10 7 0 48.43 33.17 42.44 o 0 8 0 12271.28 11993.64 261.94 o 1 8 0 16509.65 17065.61 353.51 o 2 8 0 5943.62 6231.78 140.50 o 3 8 0 32.48 9.36 9.61 o 4 8 0 2354.29 2253.13 43.81 o 5 8 0 11938.29 12871.41 136.05 o 6 8 0 4267.98 4503.98 73.44 o 7 8 0 623.49 760.80 44.58 o 8 8 0 101.79 62.29 25.00 o 9 8 0 90.60 49.63 31.56 o 10 8 0 764.40 692.68 66.39 o 1 9 0 1198.83 1248.73 50.19 o 2 9 0 438.85 420.18 17.14 o 3 9 0 569.13 563.29 21.16 o 4 9 0 87.79 65.18 14.15 o 5 9 0 722.51 617.07 28.52 o 6 9 0 248.18 266.10 25.33 o 7 9 0 159.89 109.02 26.63 o 8 9 0 107.84 28.50 24.48 o 9 9 0 6.73 -14.55 29.40 o 10 9 0 33.71 19.20 35.33 o 0 10 0 3412.74 3346.70 123.82 o 1 10 0 12165.93 12562.63 196.51 o 2 10 0 2787.66 2886.99 77.01 o 3 10 0 80.28 40.44 12.06 o 4 10 0 3461.85 3497.26 57.96 o 5 10 0 4358.94 4596.91 72.47 o 6 10 0 3802.56 4097.23 71.92 o 7 10 0 778.71 863.15 41.69 o 8 10 0 41.72 18.72 22.94 o 9 10 0 167.61 120.61 37.49 o 10 10 0 258.76 186.00 93.20 o 1 11 0 87.02 67.35 20.62 o 2 11 0 4353.57 4235.05 106.19 o 3 11 0 6775.52 6700.50 167.25 o 4 11 0 2731.78 2882.33 53.03 o 5 11 0 789.55 805.64 32.61 o 6 11 0 671.10 698.68 37.12 o 7 11 0 1349.41 1401.37 52.45 o 8 11 0 532.30 534.81 93.56 o 9 11 0 454.69 506.34 69.76 o 0 12 0 576.53 584.11 67.65 o 1 12 0 262.23 330.15 39.36 o 2 12 0 831.85 854.90 39.21 o 3 12 0 149.96 139.68 24.13 o 4 12 0 1624.32 1646.55 45.91 o 5 12 0 128.94 99.21 21.71 o 6 12 0 272.85 290.41 36.92 o 7 12 0 269.58 230.08 36.96 o 8 12 0 2.00 -0.86 26.01 o 9 12 0 29.20 9.38 41.05 o 1 13 0 1413.42 1403.80 64.31 o 2 13 0 6362.74 6261.42 114.17 o 3 13 0 5186.44 5361.86 107.19 o 4 13 0 2246.54 2231.17 68.22 o 5 13 0 491.60 522.66 44.28 o 6 13 0 0.47 -23.67 23.67 o 7 13 0 903.13 776.48 181.06 o 8 13 0 693.77 644.93 70.90 o 9 13 0 521.03 670.07 114.36 o 0 14 0 757.81 755.69 71.17 o 1 14 0 437.77 426.07 48.06 o 2 14 0 17.57 -2.61 17.46 o 3 14 0 19.35 12.90 20.31 o 4 14 0 146.18 129.97 31.16 o 5 14 0 852.63 882.06 47.18 o 6 14 0 792.61 800.70 111.00 o 7 14 0 44.93 19.11 34.56 o 8 14 0 0.42 -8.29 32.63 o 1 15 0 1541.58 1412.74 69.63 o 2 15 0 2924.99 2906.44 79.40 o 3 15 0 483.03 490.65 42.97 o 4 15 0 515.88 479.00 85.52 o 5 15 0 230.35 211.13 40.78 o 6 15 0 11.48 1.28 46.14 o 7 15 0 154.35 80.16 38.00 o 8 15 0 368.62 271.82 59.47 o 0 16 0 3755.47 3832.24 168.55 o 1 16 0 1765.30 1798.48 82.01 o 2 16 0 700.74 642.37 44.21 o 3 16 0 3.82 -1.63 21.27 o 4 16 0 776.17 733.06 50.53 o 5 16 0 1971.53 2181.59 76.45 o 6 16 0 981.23 1203.47 177.29 o 7 16 0 201.96 74.30 40.44 o 1 17 0 3.45 -7.34 24.91 o 2 17 0 25.69 -1.41 21.69 o 3 17 0 20.51 -16.86 20.12 o 4 17 0 25.76 -11.93 22.64 o 5 17 0 6.54 15.25 25.87 o 6 17 0 5.63 21.77 37.94 o 7 17 0 21.23 -35.24 35.24 o 0 18 0 3224.58 3192.23 162.75 o 1 18 0 2224.99 2131.77 94.31 o 2 18 0 366.52 399.53 57.25 o 3 18 0 19.76 1.39 24.34 o 4 18 0 973.88 922.61 55.81 o 5 18 0 525.72 592.60 83.67 o 6 18 0 915.07 874.13 167.34 o 1 19 0 547.92 549.61 62.91 o 2 19 0 791.49 858.93 77.36 o 3 19 0 608.41 762.17 103.73 o 4 19 0 185.15 184.41 37.69 o 5 19 0 30.56 -6.01 33.28 o 0 20 0 217.46 219.21 73.90 o 1 20 0 503.26 464.68 63.19 o 2 20 0 34.38 27.04 26.57 o 3 20 0 212.45 198.04 45.76 o 4 20 0 39.12 32.62 30.49 o 5 20 0 101.76 89.80 45.89 o 1 21 0 211.32 247.24 42.44 o 2 21 0 1062.56 1210.53 66.56 o 3 21 0 1201.38 1258.21 65.41 o 4 21 0 337.07 315.29 60.57 o 0 22 0 59.64 0.45 49.79 o 1 22 0 30.67 -10.35 28.12 o 2 22 0 0.13 7.39 33.93 o -11 1 1 375.28 398.43 105.73 o -10 1 1 2168.48 2157.34 104.45 o -9 1 1 1863.83 1872.73 91.81 o -8 1 1 925.35 930.60 62.43 o -7 1 1 0.14 -5.54 26.37 o -6 1 1 2818.50 2934.03 91.48 o -5 1 1 4382.51 4160.69 100.84 o -4 1 1 18186.19 17614.12 250.94 o -3 1 1 7865.42 8127.47 128.00 o -2 1 1 3888.28 4145.72 57.20 o -1 1 1 297.41 273.52 10.01 o 0 1 1 24205.99 25081.29 298.47 o 1 1 1 75114.59 74489.48 544.14 o 2 1 1 154.91 124.32 11.03 o 3 1 1 2211.03 2163.60 36.13 o 4 1 1 612.61 613.41 24.43 o 5 1 1 955.54 1001.03 33.70 o 6 1 1 6510.74 6804.05 128.53 o 7 1 1 2469.82 2443.92 164.45 o 8 1 1 1118.08 1093.14 70.79 o 9 1 1 129.15 171.10 47.79 o 10 1 1 15.70 19.27 40.03 o -11 2 1 92.48 83.21 64.03 o -10 2 1 40.51 46.10 48.93 o -9 2 1 74.53 66.73 37.02 o -8 2 1 1595.30 1654.49 109.69 o -7 2 1 3246.24 3371.54 107.11 o -6 2 1 2569.31 2579.61 85.44 o -5 2 1 1059.14 934.35 47.42 o -4 2 1 81.55 77.94 14.19 o -3 2 1 4526.64 4507.80 58.83 o -2 2 1 16657.24 16974.02 185.67 o -1 2 1 4140.81 4365.16 66.05 o 0 2 1 27617.08 29292.09 385.47 o 1 2 1 22165.73 23199.38 229.80 o 2 2 1 2443.55 2494.15 39.33 o 3 2 1 4401.89 4703.02 65.23 o 4 2 1 4278.91 4441.29 86.57 o 5 2 1 3643.45 3679.41 117.99 o 6 2 1 274.47 212.56 26.00 o 7 2 1 67.63 19.37 24.10 o 8 2 1 94.83 125.22 42.27 o 9 2 1 354.11 283.16 53.50 o 10 2 1 213.36 146.70 46.84 o -11 3 1 211.82 159.86 51.46 o -10 3 1 108.81 90.46 42.85 o -9 3 1 130.93 64.55 37.48 o -8 3 1 483.89 529.58 103.81 o -7 3 1 7.72 27.91 29.00 o -6 3 1 335.05 239.16 30.05 o -5 3 1 11123.18 11565.64 133.83 o -4 3 1 7325.94 7533.05 92.32 o -3 3 1 608.64 610.08 20.18 o -2 3 1 64.95 61.79 9.84 o -1 3 1 4567.32 4510.27 41.14 o 0 3 1 7975.55 8466.50 80.53 o 1 3 1 2610.09 2709.94 54.59 o 2 3 1 4915.24 5011.29 59.98 o 3 3 1 1070.76 954.98 22.15 o 4 3 1 458.16 452.10 25.50 o 5 3 1 1101.74 1082.03 36.25 o 6 3 1 529.46 494.15 66.50 o 7 3 1 413.35 416.72 52.25 o 8 3 1 150.34 163.68 61.13 o 9 3 1 18.41 25.18 36.37 o 10 3 1 0.85 7.79 35.59 o -11 4 1 294.95 281.57 69.57 o -10 4 1 113.73 88.85 43.67 o -9 4 1 247.88 211.85 36.58 o -8 4 1 2470.61 2578.80 100.75 o -7 4 1 5125.13 5348.22 112.10 o -6 4 1 2837.80 2784.53 72.00 o -5 4 1 4963.61 5147.80 81.71 o -4 4 1 170.33 184.15 17.66 o -3 4 1 2819.74 2682.75 43.20 o -2 4 1 13542.81 13724.85 115.30 o -1 4 1 13437.60 13985.86 136.50 o 0 4 1 14202.51 14979.92 162.03 o 1 4 1 2.63 1.73 9.57 o 2 4 1 346.16 308.02 12.88 o 3 4 1 8718.10 9297.04 92.24 o 4 4 1 12069.05 12726.64 123.30 o 5 4 1 8022.41 8049.75 110.95 o 6 4 1 2224.79 2317.04 58.01 o 7 4 1 83.77 55.25 27.13 o 8 4 1 493.84 510.43 51.63 o 9 4 1 702.37 797.28 102.31 o 10 4 1 510.15 579.23 74.62 o -11 5 1 12.94 -25.40 38.56 o -10 5 1 705.68 662.78 75.73 o -9 5 1 161.98 130.26 34.20 o -8 5 1 5.09 -18.49 18.49 o -7 5 1 156.41 149.56 25.71 o -6 5 1 337.06 347.57 32.17 o -5 5 1 673.45 653.00 25.12 o -4 5 1 1268.48 1187.01 31.96 o -3 5 1 5280.99 5409.94 62.35 o -2 5 1 3628.23 3650.83 43.57 o -1 5 1 70.74 63.07 8.66 o 0 5 1 5869.69 5724.08 74.96 o 1 5 1 3895.77 4026.88 53.90 o 2 5 1 1396.89 1236.35 25.00 o 3 5 1 2255.23 1969.16 36.76 o 4 5 1 10.70 11.05 9.90 o 5 5 1 1.07 3.98 10.71 o 6 5 1 214.45 153.30 24.76 o 7 5 1 243.07 254.73 38.00 o 8 5 1 167.70 96.53 32.44 o 9 5 1 77.97 43.92 42.79 o 10 5 1 4.94 28.20 42.90 o -11 6 1 41.92 38.62 40.94 o -10 6 1 42.09 38.15 65.47 o -9 6 1 150.26 112.11 56.65 o -8 6 1 1201.25 1297.17 49.77 o -7 6 1 2915.17 3020.91 90.40 o -6 6 1 1796.43 1751.18 43.04 o -5 6 1 3061.19 3005.52 59.33 o -4 6 1 166.05 192.28 16.61 o -3 6 1 6948.81 6786.20 78.23 o -2 6 1 16354.38 16499.56 138.72 o -1 6 1 13904.41 14295.30 184.29 o 0 6 1 8425.36 8348.11 126.61 o 1 6 1 3230.49 3425.39 42.49 o 2 6 1 51.57 28.25 8.53 o 3 6 1 2033.03 2000.31 38.19 o 4 6 1 6160.21 6293.50 77.55 o 5 6 1 3869.67 3816.13 60.48 o 6 6 1 2678.24 2635.98 65.31 o 7 6 1 4.06 4.74 23.97 o 8 6 1 137.90 116.52 42.40 o 9 6 1 605.15 679.07 124.06 o 10 6 1 373.96 465.84 90.55 o -11 7 1 187.78 130.03 50.07 o -10 7 1 950.38 1084.37 84.90 o -9 7 1 1716.41 1950.42 64.70 o -8 7 1 288.13 296.37 40.16 o -7 7 1 39.93 11.26 16.34 o -6 7 1 442.91 449.35 43.52 o -5 7 1 9620.58 9756.80 110.06 o -4 7 1 11967.46 12148.60 121.45 o -3 7 1 6565.96 6713.88 75.06 o -2 7 1 2603.01 2884.21 64.12 o -1 7 1 2781.55 2658.39 48.60 o 0 7 1 2775.25 2564.72 47.10 o 1 7 1 15447.05 15746.26 270.81 o 2 7 1 14273.66 15201.99 234.17 o 3 7 1 3754.70 3570.23 52.17 o 4 7 1 30.38 20.48 11.13 o 5 7 1 727.86 686.38 26.41 o 6 7 1 2782.35 3006.42 69.32 o 7 7 1 1383.89 1438.82 51.29 o 8 7 1 912.79 865.49 96.28 o 9 7 1 208.73 210.67 79.64 o 10 7 1 2.69 5.26 35.44 o -10 8 1 41.95 18.09 49.57 o -9 8 1 16.21 -4.64 21.54 o -8 8 1 39.82 -3.48 19.94 o -7 8 1 141.52 143.01 29.83 o -6 8 1 211.78 227.20 22.94 o -5 8 1 153.95 138.99 18.56 o -4 8 1 107.14 115.44 15.24 o -3 8 1 1131.56 923.94 24.96 o -2 8 1 1.10 -4.01 6.78 o -1 8 1 584.39 697.19 24.34 o 0 8 1 854.86 880.07 27.21 o 1 8 1 279.53 273.88 33.90 o 2 8 1 613.75 639.19 20.77 o 3 8 1 159.17 214.80 17.41 o 4 8 1 274.99 351.80 33.67 o 5 8 1 28.00 15.22 12.34 o 6 8 1 43.09 17.28 18.15 o 7 8 1 160.12 147.04 27.56 o 8 8 1 0.07 -23.98 23.98 o 9 8 1 78.54 85.68 35.45 o -10 9 1 751.65 841.77 103.99 o -9 9 1 1756.75 1923.05 76.12 o -8 9 1 941.20 898.43 71.37 o -7 9 1 0.61 -14.87 14.87 o -6 9 1 713.22 784.48 31.80 o -5 9 1 7132.47 7032.40 91.23 o -4 9 1 14835.55 14902.33 145.22 o -3 9 1 8167.20 7788.25 85.99 o -2 9 1 860.49 890.94 21.75 o -1 9 1 3479.44 3426.99 76.70 o 0 9 1 12735.65 13071.76 164.27 o 1 9 1 9251.42 8718.70 212.03 o 2 9 1 14427.09 14929.76 338.21 o 3 9 1 4693.65 4811.73 65.96 o 4 9 1 88.26 51.00 15.13 o 5 9 1 986.48 970.60 38.38 o 6 9 1 2972.27 3099.92 72.25 o 7 9 1 2648.40 2677.14 71.16 o 8 9 1 770.20 920.66 62.45 o 9 9 1 207.38 132.76 39.94 o -10 10 1 31.83 -4.54 44.18 o -9 10 1 29.80 -13.48 23.10 o -8 10 1 135.67 82.64 56.36 o -7 10 1 1078.60 1094.62 39.52 o -6 10 1 574.17 684.84 35.24 o -5 10 1 1121.44 1061.18 34.04 o -4 10 1 149.89 129.78 25.65 o -3 10 1 2134.72 2101.56 39.12 o -2 10 1 2395.74 2255.53 39.29 o -1 10 1 2168.86 1972.93 46.81 o 0 10 1 1424.40 1297.12 41.48 o 1 10 1 530.63 543.21 31.44 o 2 10 1 2.90 13.44 9.75 o 3 10 1 1404.65 1490.38 35.32 o 4 10 1 666.38 818.65 36.33 o 5 10 1 303.80 307.85 29.43 o 6 10 1 938.40 912.96 40.92 o 7 10 1 373.56 337.13 36.12 o 8 10 1 118.19 102.10 34.12 o 9 10 1 27.76 41.93 33.60 o -10 11 1 314.14 380.46 78.10 o -9 11 1 421.07 369.60 61.21 o -8 11 1 306.76 268.84 56.88 o -7 11 1 6.38 -15.65 15.65 o -6 11 1 866.98 887.72 34.45 o -5 11 1 3105.35 3169.65 59.10 o -4 11 1 2508.77 2574.14 71.16 o -3 11 1 3880.63 3911.77 66.02 o -2 11 1 447.15 494.80 38.04 o -1 11 1 664.45 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