#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:27:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181049 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/29/2212997.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_2212997_Fobs loop_ _publ_author_name 'Rothenberger, Alexander' 'Shi, Weifeng' _publ_section_title ; 2,4-Bis(4-methoxyphenyl)-3-phenyl-1,3,2,4-thiazadiphosphetidine 2,4-disulfide ; _journal_coeditor_code SG2146 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1798 _journal_page_last o1799 _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 97.326 _cell_angle_gamma 90.000 _cell_length_a 10.4065 _cell_length_b 15.8954 _cell_length_c 13.0056 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7831 _cod_data_source_file sg2146Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wb2a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.38 _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 7 0 0 34.32 89.05 52.59 o 8 0 0 633.24 757.72 44.91 o 9 0 0 2513.80 3281.55 64.10 o 10 0 0 206.95 178.11 57.58 o 11 0 0 12.29 -0.77 48.75 o 12 0 0 1049.38 1224.87 67.17 o 13 0 0 0.30 -65.64 65.64 o 1 1 0 3332.77 3089.89 157.57 o 2 1 0 947.71 760.79 70.24 o 3 1 0 1650.06 1534.26 72.16 o 4 1 0 2219.91 2493.89 69.09 o 5 1 0 581.12 579.23 49.90 o 6 1 0 692.93 855.22 45.68 o 7 1 0 3.26 15.35 51.05 o 8 1 0 813.02 974.98 54.12 o 9 1 0 6.87 30.05 36.27 o 10 1 0 514.12 787.29 36.95 o 11 1 0 17.63 17.60 36.87 o 12 1 0 106.55 61.09 44.37 o 13 1 0 67.31 95.90 55.66 o 0 2 0 2067.40 2160.79 65.17 o 1 2 0 1428.32 1270.01 59.05 o 2 2 0 965.71 795.40 79.27 o 3 2 0 329.43 307.64 41.86 o 4 2 0 1257.79 1253.28 52.97 o 5 2 0 7.86 0.38 56.43 o 6 2 0 0.74 52.97 51.44 o 7 2 0 485.49 494.40 43.38 o 8 2 0 571.85 597.66 45.29 o 9 2 0 22.67 66.02 52.59 o 10 2 0 2.00 -19.21 31.45 o 11 2 0 61.93 27.89 53.93 o 12 2 0 32.77 32.64 38.88 o 13 2 0 174.47 13.12 47.36 o 1 3 0 22.79 58.88 52.89 o 2 3 0 1072.22 952.91 44.23 o 3 3 0 1562.55 1551.29 213.23 o 4 3 0 717.96 690.77 138.76 o 5 3 0 508.57 488.26 57.58 o 6 3 0 234.58 208.43 52.20 o 7 3 0 15.75 46.83 41.46 o 8 3 0 878.91 1020.66 56.04 o 9 3 0 211.56 211.12 52.59 o 10 3 0 61.51 -18.04 53.36 o 11 3 0 2.26 -27.64 33.93 o 12 3 0 8.22 -6.44 43.97 o 1 4 0 0.93 -30.97 46.66 o 2 4 0 7389.33 6604.94 65.14 o 3 4 0 9661.22 9001.92 368.69 o 4 4 0 872.39 772.25 40.11 o 5 4 0 63.50 41.71 38.26 o 6 4 0 557.49 518.97 53.74 o 7 4 0 894.24 991.11 46.45 o 8 4 0 101.12 -54.12 54.12 o 9 4 0 130.73 79.07 42.22 o 10 4 0 19.49 -33.40 54.51 o 11 4 0 284.54 309.38 49.52 o 12 4 0 958.66 1098.97 48.45 o 1 5 0 9860.47 9201.60 68.12 o 2 5 0 1223.50 1165.90 44.89 o 3 5 0 8039.86 7720.90 228.39 o 4 5 0 958.77 813.34 79.46 o 5 5 0 277.22 273.43 38.00 o 6 5 0 434.90 398.44 54.12 o 7 5 0 14.65 33.40 41.84 o 8 5 0 93.86 37.23 43.76 o 9 5 0 29.33 58.35 51.82 o 10 5 0 38.43 33.78 53.36 o 11 5 0 155.21 90.59 48.75 o 12 5 0 188.61 34.55 52.20 o 0 6 0 14738.07 14390.74 103.06 o 1 6 0 2099.64 1935.63 51.36 o 2 6 0 769.38 675.22 49.13 o 3 6 0 96.30 129.05 41.76 o 4 6 0 166.72 121.36 34.36 o 5 6 0 736.16 750.04 38.66 o 6 6 0 596.51 541.99 32.41 o 7 6 0 0.09 52.20 49.90 o 8 6 0 645.64 702.83 45.29 o 9 6 0 494.75 608.79 55.27 o 10 6 0 40.60 -6.53 56.81 o 11 6 0 48.33 5.37 48.37 o 12 6 0 52.63 30.71 64.87 o 1 7 0 4895.60 4878.25 95.84 o 2 7 0 56.25 51.08 36.06 o 3 7 0 4304.32 4229.97 49.40 o 4 7 0 7148.71 7108.60 145.48 o 5 7 0 10.27 81.99 36.63 o 6 7 0 211.68 178.07 37.59 o 7 7 0 78.23 72.22 29.72 o 8 7 0 59.70 31.48 42.99 o 9 7 0 38.93 -52.97 52.97 o 10 7 0 499.02 438.36 48.75 o 11 7 0 80.66 92.12 50.28 o 12 7 0 177.84 128.97 66.79 o 0 8 0 13673.92 12584.20 96.73 o 1 8 0 965.35 845.03 31.75 o 2 8 0 1068.54 1214.37 39.84 o 3 8 0 4881.49 5003.22 48.44 o 4 8 0 0.45 24.16 31.68 o 5 8 0 540.23 464.73 34.05 o 6 8 0 514.11 386.22 113.43 o 7 8 0 118.57 108.45 30.81 o 8 8 0 82.83 111.70 42.99 o 9 8 0 168.53 189.24 57.19 o 10 8 0 26.15 43.38 57.96 o 11 8 0 177.66 94.81 51.82 o 12 8 0 105.62 45.29 68.71 o 1 9 0 500.81 672.60 29.79 o 2 9 0 0.07 13.38 29.37 o 3 9 0 0.08 32.04 47.79 o 4 9 0 1010.48 1014.98 37.59 o 5 9 0 75.51 80.15 57.96 o 6 9 0 32.33 -4.80 53.93 o 7 9 0 13.14 -3.68 37.43 o 8 9 0 1871.01 1969.99 95.96 o 9 9 0 147.07 54.12 57.19 o 10 9 0 49.13 23.41 59.50 o 11 9 0 35.00 -13.43 52.59 o 0 10 0 557.24 545.45 54.89 o 1 10 0 819.41 855.24 31.76 o 2 10 0 459.60 438.21 30.87 o 3 10 0 421.55 439.98 38.58 o 4 10 0 443.59 464.41 48.37 o 5 10 0 48.79 49.82 37.86 o 6 10 0 75.54 72.34 34.84 o 7 10 0 29.03 54.23 61.03 o 8 10 0 270.98 307.14 40.44 o 9 10 0 80.20 -15.74 59.88 o 10 10 0 135.57 134.73 63.34 o 11 10 0 5.94 14.59 52.97 o 1 11 0 1208.99 1205.97 32.65 o 2 11 0 877.60 947.12 36.42 o 3 11 0 0.61 -4.56 30.14 o 4 11 0 154.38 170.64 38.66 o 5 11 0 1543.01 1549.91 247.01 o 6 11 0 615.12 666.05 35.94 o 7 11 0 78.87 68.78 53.93 o 8 11 0 977.91 1168.61 43.15 o 9 11 0 101.69 70.24 60.65 o 10 11 0 11.49 -62.57 62.57 o 11 11 0 152.97 67.17 66.41 o 0 12 0 3474.08 3427.41 64.10 o 1 12 0 994.32 1110.80 32.13 o 2 12 0 79.92 90.62 30.36 o 3 12 0 201.99 235.19 30.43 o 4 12 0 125.57 151.17 34.85 o 5 12 0 2.79 20.73 34.03 o 6 12 0 29.29 3.28 38.68 o 7 12 0 619.89 753.32 41.65 o 8 12 0 16.79 -3.84 40.99 o 9 12 0 200.47 201.01 116.88 o 10 12 0 76.12 47.21 64.49 o 1 13 0 575.38 559.28 84.45 o 2 13 0 5.99 -0.87 33.18 o 3 13 0 123.10 121.84 31.30 o 4 13 0 1276.38 1448.80 183.72 o 5 13 0 909.04 906.08 141.83 o 6 13 0 178.60 150.51 40.03 o 7 13 0 150.98 171.37 36.41 o 8 13 0 480.96 457.02 43.43 o 9 13 0 3.04 38.68 39.18 o 10 13 0 178.05 68.33 66.02 o 0 14 0 753.96 752.73 55.27 o 1 14 0 300.29 323.19 62.95 o 2 14 0 115.50 113.47 31.66 o 3 14 0 276.71 280.69 32.37 o 4 14 0 587.00 631.41 59.90 o 5 14 0 375.39 478.18 41.91 o 6 14 0 853.83 861.89 118.61 o 7 14 0 29.41 52.49 37.24 o 8 14 0 159.35 140.50 95.96 o 9 14 0 11.13 14.59 53.55 o 1 15 0 13.02 43.18 38.54 o 2 15 0 117.33 163.45 31.61 o 3 15 0 780.82 912.92 155.23 o 4 15 0 52.97 86.18 31.98 o 5 15 0 398.21 493.26 50.48 o 6 15 0 2.96 -2.33 30.89 o 7 15 0 34.38 67.17 41.80 o 8 15 0 1.96 50.15 44.38 o 0 16 0 0.48 15.35 55.27 o 1 16 0 28.89 30.90 34.95 o 2 16 0 561.29 549.74 113.62 o 3 16 0 136.12 111.22 32.64 o 4 16 0 253.82 288.86 33.23 o 5 16 0 146.58 135.13 53.47 o 6 16 0 10.88 26.24 34.50 o 7 16 0 40.30 -4.42 37.51 o 8 16 0 0.76 42.99 65.64 o 1 17 0 14.50 58.29 36.04 o 2 17 0 51.17 22.63 40.43 o 3 17 0 6.48 19.22 33.09 o 4 17 0 125.65 93.40 38.96 o 5 17 0 56.70 63.07 32.57 o 6 17 0 104.76 79.36 49.24 o 7 17 0 1.35 40.73 37.74 o 0 18 0 5.91 31.48 60.26 o 1 18 0 180.82 166.63 39.92 o 2 18 0 894.76 768.63 45.46 o 3 18 0 6.29 -0.42 42.03 o 4 18 0 23.40 -2.23 36.11 o 5 18 0 12.85 41.09 36.78 o 6 18 0 20.66 -28.39 47.36 o 1 19 0 13.58 18.17 43.56 o 2 19 0 153.29 107.74 44.92 o 3 19 0 287.71 234.96 41.46 o 4 19 0 3.19 -6.84 35.17 o 0 20 0 292.27 147.78 65.25 o 1 20 0 16.84 46.77 46.01 o 2 20 0 3.15 22.01 41.87 o -13 1 1 29.43 33.73 47.09 o -12 1 1 185.57 69.77 37.81 o -11 1 1 68.70 58.57 61.03 o -10 1 1 168.17 134.32 44.72 o -9 1 1 2990.57 3422.42 65.25 o -8 1 1 1328.17 1654.79 57.58 o -7 1 1 85.20 128.21 51.44 o -6 1 1 306.45 295.95 53.74 o -5 1 1 831.92 1141.19 63.34 o -2 1 1 16932.82 17369.30 150.47 o -1 1 1 130.58 117.46 77.15 o 0 1 1 10998.58 11075.98 125.26 o 1 1 1 1936.81 1732.87 68.12 o 2 1 1 322.10 304.96 53.20 o 3 1 1 2376.28 2129.61 72.93 o 4 1 1 153.38 190.77 57.96 o 5 1 1 78.54 34.16 45.29 o 6 1 1 8.59 -31.48 48.75 o 7 1 1 1369.79 1687.80 57.58 o 8 1 1 163.65 164.02 37.53 o 9 1 1 482.39 667.79 39.90 o 10 1 1 146.76 237.43 57.58 o 11 1 1 60.37 30.92 37.07 o 12 1 1 79.82 0.18 39.33 o -13 2 1 1.75 -19.57 42.13 o -12 2 1 526.63 696.81 51.44 o -11 2 1 6.96 10.40 36.05 o -10 2 1 7.68 -46.45 54.12 o -9 2 1 3.68 43.38 52.20 o -8 2 1 1349.34 1404.51 47.98 o -7 2 1 0.19 -21.11 51.05 o -6 2 1 4240.66 4445.01 66.41 o -5 2 1 2053.30 2438.61 66.02 o -4 2 1 8606.64 8412.50 82.91 o -3 2 1 7982.32 7553.05 95.96 o -2 2 1 5331.80 5315.86 190.58 o -1 2 1 18254.45 16414.52 127.70 o 0 2 1 2758.62 2694.30 54.55 o 1 2 1 2173.00 1903.93 60.34 o 2 2 1 823.19 793.68 53.32 o 3 2 1 5308.58 5075.60 234.92 o 4 2 1 1363.97 1111.25 62.57 o 5 2 1 382.31 423.39 56.43 o 6 2 1 3024.97 3146.82 61.80 o 7 2 1 285.93 432.98 53.36 o 8 2 1 237.40 343.55 51.82 o 9 2 1 1483.73 1991.31 92.12 o 10 2 1 262.74 311.73 37.14 o 11 2 1 17.84 17.30 41.65 o 12 2 1 23.66 70.25 63.72 o -13 3 1 304.86 360.17 168.13 o -12 3 1 54.87 -24.76 44.38 o -11 3 1 847.80 931.61 61.80 o -10 3 1 181.67 125.52 43.76 o -9 3 1 1504.47 1648.26 57.58 o -8 3 1 159.96 163.14 52.97 o -7 3 1 9.56 0.38 42.61 o -6 3 1 945.15 896.29 44.91 o -5 3 1 1257.31 1457.49 51.82 o -4 3 1 3295.24 3200.17 74.47 o -3 3 1 35.82 19.72 38.41 o -2 3 1 40552.06 37569.90 813.38 o -1 3 1 1893.99 1616.35 61.75 o 0 3 1 3085.47 3081.52 49.49 o 1 3 1 74.64 92.35 42.74 o 2 3 1 463.83 438.40 39.60 o 3 3 1 11877.57 10882.12 438.74 o 4 3 1 3711.35 3688.20 225.32 o 5 3 1 554.00 599.96 46.06 o 6 3 1 134.95 99.03 51.44 o 7 3 1 24.94 45.68 51.44 o 8 3 1 129.79 107.48 51.05 o 9 3 1 0.29 -6.53 42.22 o 10 3 1 65.39 11.04 75.62 o 11 3 1 1.80 48.15 41.50 o 12 3 1 556.40 646.17 41.73 o -12 4 1 165.72 106.33 63.72 o -11 4 1 54.78 101.72 58.73 o -10 4 1 0.00 70.24 52.20 o -9 4 1 98.74 169.66 53.74 o -8 4 1 19.95 49.13 51.05 o -7 4 1 1497.62 1597.59 56.81 o -6 4 1 796.95 784.98 44.91 o -5 4 1 25.48 71.01 52.20 o -4 4 1 6.35 18.76 38.27 o -3 4 1 696.72 623.70 46.25 o -2 4 1 3662.76 3403.87 95.77 o -1 4 1 39.52 45.92 46.26 o 0 4 1 5167.33 4806.32 46.89 o 1 4 1 1183.17 1056.55 50.62 o 2 4 1 3934.21 3578.82 55.08 o 3 4 1 87.71 129.56 37.00 o 4 4 1 55.23 66.44 59.69 o 5 4 1 826.52 808.90 40.16 o 6 4 1 0.12 -29.94 50.28 o 7 4 1 52.70 29.17 50.67 o 8 4 1 202.13 114.77 53.36 o 9 4 1 174.37 162.75 53.36 o 10 4 1 330.28 274.84 57.58 o 11 4 1 4.18 -4.12 41.93 o 12 4 1 0.25 82.99 44.37 o -12 5 1 139.06 90.21 64.10 o -11 5 1 433.35 394.98 51.05 o -10 5 1 646.41 646.79 49.90 o -9 5 1 73.81 72.16 52.59 o -8 5 1 657.54 729.70 54.51 o -7 5 1 3.81 -19.19 51.82 o -6 5 1 1216.58 1063.27 47.21 o -5 5 1 583.56 610.73 38.12 o -4 5 1 4093.57 4051.49 219.56 o -3 5 1 3174.62 2874.14 136.46 o -2 5 1 3485.65 3370.22 51.96 o -1 5 1 13095.73 11732.13 952.05 o 0 5 1 2390.09 2294.55 35.27 o 1 5 1 1172.00 1053.50 41.48 o 2 5 1 6571.47 5866.73 219.56 o 3 5 1 710.76 708.80 43.00 o 4 5 1 1740.21 1778.27 47.98 o 5 5 1 3189.84 3285.63 43.03 o 6 5 1 62.90 92.32 32.71 o 7 5 1 4.83 -35.31 50.28 o 8 5 1 96.41 176.19 52.97 o 9 5 1 55.56 3.45 53.36 o 10 5 1 128.54 122.83 56.81 o 11 5 1 435.83 432.22 63.34 o 12 5 1 43.05 24.24 45.41 o -12 6 1 488.05 37.23 55.27 o -11 6 1 41.86 -34.16 49.52 o -10 6 1 343.80 247.58 58.35 o -9 6 1 303.93 441.43 55.27 o -8 6 1 163.30 145.86 42.99 o -7 6 1 144.66 147.78 42.22 o -6 6 1 180.89 95.19 32.99 o -5 6 1 923.99 816.29 114.96 o -4 6 1 1729.35 1717.30 72.93 o -3 6 1 3388.73 2926.50 284.82 o -2 6 1 549.33 539.89 43.28 o -1 6 1 11624.77 11404.08 287.40 o 0 6 1 335.37 587.59 173.56 o 1 6 1 104.60 96.00 33.31 o 2 6 1 7.13 -4.93 40.57 o 3 6 1 4243.02 4163.92 45.73 o 4 6 1 3213.65 2958.74 105.37 o 5 6 1 121.75 66.02 37.28 o 6 6 1 135.36 56.94 59.88 o 7 6 1 717.76 805.71 46.45 o 8 6 1 45.70 -52.20 52.20 o 9 6 1 157.53 74.85 54.12 o 10 6 1 1.43 -11.90 56.04 o 11 6 1 78.33 -16.12 60.26 o 12 6 1 176.31 32.63 54.89 o -12 7 1 88.02 67.56 54.12 o -11 7 1 80.44 35.31 62.18 o -10 7 1 226.83 156.23 49.52 o -9 7 1 1006.54 1164.61 59.88 o -8 7 1 69.13 78.69 54.12 o -7 7 1 926.74 1008.00 56.81 o -6 7 1 25.95 8.77 33.66 o -5 7 1 1812.93 1865.70 40.57 o -4 7 1 449.53 404.62 37.73 o -3 7 1 19.50 31.51 34.49 o -2 7 1 1471.61 1571.39 44.92 o -1 7 1 414.93 373.80 35.82 o 0 7 1 5905.23 5639.30 347.66 o 1 7 1 399.05 370.91 34.78 o 2 7 1 431.29 443.35 36.45 o 3 7 1 1281.33 1265.36 56.43 o 4 7 1 130.74 114.61 32.09 o 5 7 1 596.87 610.79 34.38 o 6 7 1 133.53 155.57 46.45 o 7 7 1 225.51 212.20 34.80 o 8 7 1 63.66 64.87 50.67 o 9 7 1 576.95 526.26 57.58 o 10 7 1 38.00 -2.30 47.21 o 11 7 1 8.12 8.06 50.67 o 12 7 1 132.61 -0.77 67.17 o -12 8 1 26.98 7.68 66.41 o -11 8 1 217.15 145.10 63.34 o -10 8 1 289.26 252.19 62.18 o -9 8 1 115.09 48.75 46.83 o -8 8 1 489.17 615.31 56.43 o -7 8 1 0.04 11.13 38.81 o -6 8 1 0.34 -35.72 38.96 o -5 8 1 596.75 624.79 38.80 o -4 8 1 92.12 81.09 36.90 o -3 8 1 878.63 888.06 40.16 o -2 8 1 462.60 474.77 45.77 o -1 8 1 3987.84 4079.61 42.70 o 0 8 1 4965.53 4801.70 52.46 o 1 8 1 3561.22 3586.93 56.78 o 2 8 1 743.25 741.12 35.05 o 3 8 1 3731.57 3555.43 60.26 o 4 8 1 1730.68 1794.35 38.31 o 5 8 1 97.58 67.90 78.50 o 6 8 1 228.33 224.96 32.78 o 7 8 1 34.65 34.36 49.90 o 8 8 1 635.33 751.58 46.06 o 9 8 1 118.79 51.82 54.12 o 10 8 1 22.69 146.25 47.60 o 11 8 1 0.02 -38.39 50.28 o -11 9 1 161.08 67.17 63.72 o -10 9 1 774.80 664.45 63.72 o -9 9 1 30.63 -56.81 56.81 o -8 9 1 728.48 890.92 49.52 o -7 9 1 5.72 -24.76 38.53 o -6 9 1 294.47 278.18 39.08 o -5 9 1 179.85 164.98 37.59 o -4 9 1 468.03 380.76 38.54 o -3 9 1 864.65 829.09 39.35 o -2 9 1 0.17 -21.35 30.28 o -1 9 1 7153.13 6664.04 419.53 o 0 9 1 2806.27 2639.92 64.87 o 1 9 1 3427.48 3248.61 82.59 o 2 9 1 3000.93 3022.51 69.14 o 3 9 1 87.87 73.85 37.04 o 4 9 1 1468.18 1614.83 58.15 o 5 9 1 968.26 932.57 170.43 o 6 9 1 7.26 18.60 36.78 o 7 9 1 53.25 65.41 33.38 o 8 9 1 33.28 2.11 34.29 o 9 9 1 107.77 104.02 57.58 o 10 9 1 85.08 18.81 49.13 o 11 9 1 273.78 265.24 66.02 o -11 10 1 59.02 45.29 64.87 o -10 10 1 1.82 -31.09 49.52 o -9 10 1 29.43 16.51 46.45 o -8 10 1 417.94 526.42 65.25 o -7 10 1 811.13 977.84 41.84 o -6 10 1 225.89 208.17 39.35 o -5 10 1 0.03 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