#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/66/2016688.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_2016688_Fobs loop_ _publ_author_name 'Orozco, Fabi\'an' 'Low, John N.' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; Dimethyl 6-[1,2-bis(methoxycarbonyl)-2-(triphenyl-\l^5^-phosphanylidene)ethylideneamino]-2-methylsulfanyl-3,4-pyridinedicarboxylate forms a chain of hydrogen-bonded rings ; _journal_coeditor_code SK3237 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o379 _journal_page_last o381 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.499 _cell_angle_gamma 90.000 _cell_length_a 14.8046 _cell_length_b 12.0095 _cell_length_c 18.9720 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.7694 _[local]_cod_data_source_file sk3237Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FOL-E38' _shelx_refln_list_code 4 _shelx_F_calc_maximum 242.06 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 11601.88 11429.64 71.89 o 6 0 0 671.40 603.92 20.24 o 8 0 0 6599.25 6805.93 52.07 o 10 0 0 115.12 146.65 29.64 o 12 0 0 549.02 511.42 30.07 o 14 0 0 294.94 375.93 37.92 o 16 0 0 789.06 875.73 61.71 o 2 1 0 0.00 -3.23 7.79 o 3 1 0 1740.94 1673.81 13.69 o 4 1 0 7767.66 7378.06 35.64 o 5 1 0 1966.95 2013.40 16.85 o 6 1 0 9738.89 10018.87 46.05 o 7 1 0 520.61 546.42 12.76 o 8 1 0 3537.70 3734.91 25.33 o 9 1 0 1074.00 1080.27 21.40 o 10 1 0 180.14 150.29 13.83 o 11 1 0 264.87 253.05 23.96 o 12 1 0 3.55 7.24 27.35 o 13 1 0 8.77 3.28 28.64 o 14 1 0 215.87 169.69 30.28 o 15 1 0 287.97 213.48 60.96 o 16 1 0 3.99 -8.96 34.14 o 17 1 0 374.89 455.52 62.79 o 18 1 0 188.91 153.51 58.69 o 0 2 0 8174.01 7416.30 92.56 o 1 2 0 94.20 22.21 7.89 o 2 2 0 8569.72 8171.19 31.79 o 3 2 0 2984.01 2966.21 18.47 o 4 2 0 7588.12 7569.56 34.97 o 5 2 0 189.59 240.51 10.29 o 6 2 0 954.97 905.01 13.54 o 7 2 0 5603.97 5409.00 33.46 o 8 2 0 2636.73 2755.92 26.61 o 9 2 0 4.64 22.24 16.25 o 10 2 0 1268.79 1344.70 24.02 o 11 2 0 6512.27 6681.27 53.37 o 12 2 0 363.25 365.51 25.15 o 13 2 0 285.24 320.27 29.55 o 14 2 0 308.04 343.40 32.72 o 15 2 0 757.85 739.16 37.82 o 16 2 0 55.87 36.48 38.96 o 17 2 0 177.50 65.37 58.44 o 1 3 0 3179.42 3154.67 18.43 o 2 3 0 16703.61 16913.35 59.12 o 3 3 0 1.28 7.79 7.64 o 4 3 0 595.61 566.07 10.33 o 5 3 0 35.90 20.17 7.87 o 6 3 0 35.05 21.73 10.12 o 7 3 0 493.63 507.07 13.23 o 8 3 0 402.31 404.61 15.24 o 9 3 0 1030.82 1087.53 21.20 o 10 3 0 1400.65 1325.73 23.98 o 11 3 0 391.89 413.94 20.07 o 12 3 0 183.03 174.25 20.70 o 13 3 0 29.97 64.74 24.84 o 14 3 0 293.37 316.27 29.94 o 15 3 0 74.22 52.70 29.75 o 16 3 0 126.71 97.79 46.79 o 17 3 0 145.14 82.65 56.68 o 0 4 0 958.54 764.11 22.21 o 1 4 0 5479.26 5473.08 30.00 o 2 4 0 3855.97 3890.96 23.25 o 3 4 0 3.66 -3.19 6.73 o 4 4 0 2359.90 2530.47 18.02 o 5 4 0 3938.09 4087.49 25.19 o 6 4 0 740.91 773.65 14.01 o 7 4 0 1158.24 1041.19 15.69 o 8 4 0 3.13 3.35 12.88 o 9 4 0 209.11 228.20 16.71 o 10 4 0 98.79 114.60 17.91 o 11 4 0 2443.92 2401.85 33.47 o 12 4 0 25.38 -7.77 20.86 o 13 4 0 16.41 38.46 27.49 o 14 4 0 113.12 91.74 38.98 o 15 4 0 933.87 935.13 46.51 o 16 4 0 258.69 311.98 50.91 o 17 4 0 33.75 12.08 51.11 o 1 5 0 676.87 744.22 11.58 o 2 5 0 11.40 -10.99 9.07 o 3 5 0 449.46 444.29 9.10 o 4 5 0 25.87 46.20 8.91 o 5 5 0 393.47 341.85 10.43 o 6 5 0 1125.85 934.81 14.48 o 7 5 0 137.98 117.93 13.20 o 8 5 0 334.47 327.62 15.85 o 9 5 0 252.41 275.92 16.67 o 10 5 0 2450.91 2294.62 28.08 o 11 5 0 38.14 42.89 17.84 o 12 5 0 56.17 24.74 24.24 o 13 5 0 614.33 682.32 49.10 o 14 5 0 66.17 -53.06 35.37 o 15 5 0 222.12 355.76 116.65 o 16 5 0 343.48 348.08 52.24 o 17 5 0 27.48 82.80 69.96 o 0 6 0 11968.02 12868.69 96.95 o 1 6 0 317.11 351.80 10.38 o 2 6 0 8.87 19.28 8.62 o 3 6 0 1104.67 1083.92 15.18 o 4 6 0 1033.00 1048.03 13.92 o 5 6 0 1139.70 1093.62 14.62 o 6 6 0 17.01 19.96 12.00 o 7 6 0 64.31 82.94 15.64 o 8 6 0 478.10 467.28 19.03 o 9 6 0 149.07 108.52 19.33 o 10 6 0 436.99 429.64 28.48 o 11 6 0 687.45 628.77 30.53 o 12 6 0 1499.41 1576.85 52.05 o 13 6 0 2.00 3.72 31.41 o 14 6 0 198.31 131.17 43.41 o 15 6 0 9.07 -10.60 43.82 o 16 6 0 0.53 16.63 52.41 o 1 7 0 983.59 1165.68 15.55 o 2 7 0 589.72 558.58 14.24 o 3 7 0 336.31 368.31 12.51 o 4 7 0 1715.14 1688.55 27.69 o 5 7 0 3.62 16.42 10.18 o 6 7 0 192.76 197.80 12.60 o 7 7 0 7.69 23.36 14.44 o 8 7 0 226.52 286.24 18.95 o 9 7 0 244.48 278.84 21.98 o 10 7 0 927.55 791.16 35.30 o 11 7 0 276.21 239.62 34.11 o 12 7 0 6.40 -9.60 44.00 o 13 7 0 140.30 274.57 48.81 o 14 7 0 45.65 -15.75 43.51 o 15 7 0 28.83 29.89 55.67 o 16 7 0 78.17 136.30 49.54 o 0 8 0 10723.50 10772.89 104.01 o 1 8 0 10.67 49.55 20.63 o 2 8 0 2532.84 2594.09 36.27 o 3 8 0 36.98 43.74 14.45 o 4 8 0 623.37 577.66 20.67 o 5 8 0 1035.91 1021.29 25.30 o 6 8 0 481.28 467.69 17.88 o 7 8 0 3267.36 3148.67 31.56 o 8 8 0 715.49 587.85 23.09 o 9 8 0 661.37 631.37 32.19 o 10 8 0 798.43 819.30 38.73 o 11 8 0 747.97 748.93 37.39 o 12 8 0 22.51 6.20 31.43 o 13 8 0 35.94 45.23 34.10 o 14 8 0 403.84 267.39 80.12 o 15 8 0 310.75 202.17 85.84 o 1 9 0 564.23 548.56 26.95 o 2 9 0 0.11 12.05 19.19 o 3 9 0 669.57 651.20 22.42 o 4 9 0 6.51 42.70 21.09 o 5 9 0 1147.48 1126.16 30.32 o 6 9 0 585.37 507.00 31.18 o 7 9 0 217.25 171.53 39.88 o 8 9 0 127.33 124.88 37.66 o 9 9 0 6.42 -2.25 28.16 o 10 9 0 55.74 36.34 32.40 o 11 9 0 45.45 63.23 37.86 o 12 9 0 217.89 217.53 41.94 o 13 9 0 22.75 80.53 126.64 o 14 9 0 96.49 123.32 52.99 o 0 10 0 5569.29 5692.50 84.31 o 1 10 0 720.40 704.34 29.60 o 2 10 0 11.97 -17.12 24.17 o 3 10 0 28.25 -2.18 16.74 o 4 10 0 1774.05 1664.78 35.38 o 5 10 0 475.46 443.99 30.44 o 6 10 0 560.92 578.81 41.15 o 7 10 0 22.67 43.66 30.41 o 8 10 0 30.52 32.09 27.00 o 9 10 0 104.94 110.74 35.43 o 10 10 0 1283.01 1272.32 48.03 o 11 10 0 11.51 42.68 54.09 o 12 10 0 30.98 -84.17 56.11 o 13 10 0 55.68 126.64 45.40 o 1 11 0 1303.51 1321.47 34.58 o 2 11 0 347.89 333.70 27.60 o 3 11 0 30.12 23.43 22.58 o 4 11 0 95.60 56.38 31.35 o 5 11 0 291.08 262.54 31.93 o 6 11 0 219.70 184.05 33.20 o 7 11 0 4.03 6.08 32.74 o 8 11 0 141.15 159.97 48.39 o 9 11 0 81.62 13.94 43.14 o 10 11 0 195.38 128.84 50.70 o 11 11 0 0.71 3.17 54.33 o 12 11 0 2.04 -85.78 57.19 o 0 12 0 6212.74 6102.77 111.73 o 1 12 0 0.04 -10.60 30.66 o 2 12 0 43.67 -31.76 30.18 o 3 12 0 1215.72 1142.02 46.00 o 4 12 0 268.55 331.38 39.40 o 5 12 0 66.84 29.08 30.83 o 6 12 0 185.69 301.00 55.47 o 7 12 0 255.17 178.54 79.15 o 8 12 0 221.05 77.92 63.83 o 9 12 0 36.77 -35.45 41.81 o 10 12 0 1.93 69.01 60.05 o 11 12 0 692.18 816.55 91.91 o 1 13 0 47.22 13.39 34.81 o 2 13 0 416.02 389.85 48.11 o 3 13 0 93.12 50.65 35.57 o 4 13 0 102.09 102.53 42.83 o 5 13 0 230.10 194.98 39.79 o 6 13 0 1358.36 1406.46 54.85 o 7 13 0 151.01 221.60 38.14 o 8 13 0 314.55 114.31 47.66 o 9 13 0 16.79 68.26 51.43 o 10 13 0 565.46 628.48 147.88 o 0 14 0 28.43 88.80 119.43 o 1 14 0 30.02 50.98 40.55 o 2 14 0 2.95 41.39 52.47 o 3 14 0 486.76 553.69 60.06 o 4 14 0 162.32 183.58 52.86 o 5 14 0 1.64 38.06 71.67 o 6 14 0 229.71 158.30 57.53 o 7 14 0 452.32 361.58 82.78 o 8 14 0 18.03 3.72 90.04 o 1 15 0 10.50 38.11 44.86 o 2 15 0 10.88 6.82 49.19 o 3 15 0 2.62 -34.09 45.36 o 4 15 0 376.64 390.95 81.88 o 5 15 0 23.47 -5.50 68.29 o -17 0 1 206.07 153.35 59.54 o -15 0 1 344.63 332.43 45.98 o -13 0 1 2836.27 2871.33 49.06 o -11 0 1 7192.89 7443.42 73.59 o -9 0 1 1875.17 1867.31 37.65 o -7 0 1 5144.09 5552.13 50.63 o -5 0 1 6067.67 5679.88 51.37 o -3 0 1 19778.32 20033.54 149.14 o 3 0 1 50399.59 47207.98 271.72 o 5 0 1 17798.57 18121.75 94.98 o 7 0 1 22943.88 24179.17 142.54 o 9 0 1 1517.23 1499.17 38.51 o 11 0 1 8045.73 8095.16 81.76 o 13 0 1 554.31 602.02 34.47 o 15 0 1 2025.07 1955.38 71.77 o 17 0 1 16.21 -78.70 57.50 o -18 1 1 58.31 93.73 52.83 o -17 1 1 132.95 89.51 54.23 o -16 1 1 44.29 -39.45 39.18 o -15 1 1 23.95 63.10 43.62 o -14 1 1 697.40 808.31 35.89 o -13 1 1 372.21 354.48 32.02 o -12 1 1 609.51 643.31 20.02 o -11 1 1 1.69 26.89 16.67 o -10 1 1 1620.82 1522.27 33.58 o -9 1 1 428.11 508.81 15.61 o -8 1 1 31.12 19.01 11.79 o -7 1 1 6564.57 6749.86 39.01 o -6 1 1 255.73 183.73 10.33 o -5 1 1 13144.45 13615.13 57.52 o -4 1 1 14.06 26.60 9.25 o -3 1 1 508.45 634.20 8.42 o -2 1 1 315.08 359.48 9.90 o 2 1 1 12196.37 11641.71 35.14 o 3 1 1 14438.66 13550.25 48.75 o 4 1 1 3195.26 3166.99 19.37 o 5 1 1 0.44 -12.81 9.13 o 6 1 1 2268.22 2457.91 18.97 o 7 1 1 305.38 377.59 10.81 o 8 1 1 2267.96 2187.27 22.13 o 9 1 1 253.99 208.09 14.34 o 10 1 1 2339.29 2336.34 27.72 o 11 1 1 0.62 60.92 28.48 o 12 1 1 442.94 436.43 27.77 o 13 1 1 49.23 45.57 24.55 o 14 1 1 195.03 180.07 31.93 o 15 1 1 120.57 57.08 35.33 o 16 1 1 2.18 52.21 46.90 o 17 1 1 99.72 36.81 42.55 o -18 2 1 33.04 12.96 66.21 o -17 2 1 0.24 25.19 52.96 o -16 2 1 309.39 259.73 44.62 o -15 2 1 2.46 66.45 32.72 o -14 2 1 12.45 18.23 33.02 o -13 2 1 0.77 -30.54 20.36 o -12 2 1 1170.07 1113.62 28.67 o -11 2 1 393.87 384.05 24.06 o -10 2 1 93.25 83.72 25.02 o -9 2 1 2.27 35.98 16.85 o -8 2 1 6.85 -9.48 16.67 o -7 2 1 1823.09 1790.82 20.53 o -6 2 1 1335.07 1297.28 16.68 o -5 2 1 1752.82 2037.97 18.89 o -4 2 1 4047.44 4020.01 20.78 o -3 2 1 1404.01 1300.05 11.47 o -2 2 1 96.02 80.02 5.45 o -1 2 1 4179.29 4039.19 18.21 o 0 2 1 4597.21 4420.68 20.19 o 1 2 1 4535.62 4110.02 18.46 o 2 2 1 16961.26 17095.19 54.68 o 3 2 1 99.23 132.03 6.97 o 4 2 1 188.98 214.37 9.56 o 5 2 1 885.63 833.75 12.56 o 6 2 1 1818.50 1877.85 17.82 o 7 2 1 4296.43 4415.13 28.33 o 8 2 1 248.92 306.11 14.38 o 9 2 1 2603.05 2603.69 28.05 o 10 2 1 627.11 606.00 20.64 o 11 2 1 2870.01 2921.46 39.55 o 12 2 1 230.86 190.24 26.66 o 13 2 1 238.47 277.48 31.46 o 14 2 1 212.93 267.10 32.73 o 15 2 1 23.50 49.90 30.61 o 16 2 1 99.03 27.35 57.11 o 17 2 1 49.91 104.12 47.27 o -18 3 1 2.92 61.53 62.33 o -17 3 1 472.93 815.45 80.42 o -16 3 1 288.95 463.59 59.91 o -15 3 1 1115.67 1042.22 48.34 o -14 3 1 178.26 204.44 29.57 o -13 3 1 81.84 27.90 22.77 o -12 3 1 463.39 385.29 26.14 o -11 3 1 632.88 600.62 22.78 o -10 3 1 947.23 988.14 22.09 o -9 3 1 478.56 475.87 21.57 o -8 3 1 688.62 741.39 17.02 o -7 3 1 1127.47 1104.35 15.04 o -6 3 1 930.10 1090.88 14.15 o -5 3 1 2033.23 2081.14 15.67 o -4 3 1 1341.28 1443.37 13.59 o -3 3 1 4623.51 4236.96 21.69 o -2 3 1 1729.47 1701.56 11.86 o -1 3 1 32380.27 31651.18 140.43 o 0 3 1 1585.93 1476.38 13.30 o 1 3 1 15.73 56.17 12.31 o 2 3 1 5028.11 4975.87 23.83 o 3 3 1 1984.05 1927.58 14.17 o 4 3 1 345.32 350.60 9.58 o 5 3 1 1174.00 1094.88 13.01 o 6 3 1 378.90 390.29 11.59 o 7 3 1 972.73 1007.06 16.01 o 8 3 1 3145.64 3181.16 28.02 o 9 3 1 311.87 321.77 17.05 o 10 3 1 42.10 9.87 16.90 o 11 3 1 373.93 395.19 20.77 o 12 3 1 191.89 120.52 30.37 o 13 3 1 145.08 163.83 28.29 o 14 3 1 116.40 148.33 29.92 o 15 3 1 363.44 403.72 39.09 o 16 3 1 10.66 -52.81 44.01 o 17 3 1 78.32 -15.88 50.73 o -17 4 1 51.89 -81.68 54.46 o -16 4 1 129.28 247.54 55.45 o -15 4 1 38.60 55.57 35.96 o -14 4 1 442.04 523.01 38.90 o -13 4 1 25.59 -6.83 26.74 o -12 4 1 1836.98 1719.23 32.30 o -11 4 1 277.40 317.82 18.37 o -10 4 1 1723.66 1645.93 24.04 o -9 4 1 120.19 165.78 15.84 o -8 4 1 447.28 469.68 13.71 o -7 4 1 2318.44 2477.19 21.57 o -6 4 1 149.63 192.02 10.13 o -5 4 1 136.01 132.63 10.56 o -4 4 1 1148.84 1197.92 13.04 o -3 4 1 0.00 -11.96 7.97 o -2 4 1 416.95 401.69 9.71 o -1 4 1 962.27 946.34 15.61 o 0 4 1 2995.56 2970.76 20.65 o 1 4 1 1.12 1.00 9.81 o 2 4 1 888.21 850.42 10.51 o 3 4 1 2695.02 2810.49 17.75 o 4 4 1 3230.79 3017.20 19.17 o 5 4 1 299.80 296.43 10.94 o 6 4 1 0.18 10.60 11.05 o 7 4 1 306.93 319.17 11.83 o 8 4 1 2866.48 2686.17 27.97 o 9 4 1 1297.34 1298.81 23.11 o 10 4 1 104.68 126.31 18.56 o 11 4 1 270.46 267.56 20.19 o 12 4 1 305.11 305.73 23.51 o 13 4 1 469.17 514.52 29.13 o 14 4 1 577.01 568.12 37.79 o 15 4 1 43.38 55.95 34.28 o 16 4 1 100.23 105.50 48.99 o 17 4 1 107.48 35.35 61.08 o -17 5 1 283.15 80.71 152.32 o -16 5 1 161.66 100.79 49.17 o -15 5 1 1102.78 1102.43 62.23 o -14 5 1 53.76 99.01 43.66 o -13 5 1 277.30 387.12 33.80 o -12 5 1 158.48 121.00 23.60 o -11 5 1 469.50 475.16 21.34 o -10 5 1 28.67 39.17 15.67 o -9 5 1 223.20 191.20 21.92 o -8 5 1 281.43 320.29 23.41 o -7 5 1 151.88 106.92 13.53 o -6 5 1 789.03 749.14 13.65 o -5 5 1 1963.18 2137.30 19.48 o -4 5 1 222.45 258.85 10.15 o -3 5 1 21232.91 21551.25 84.39 o -2 5 1 11.93 5.56 9.95 o -1 5 1 677.38 687.08 11.76 o 0 5 1 1257.11 1268.45 14.23 o 1 5 1 2119.94 2083.76 18.32 o 2 5 1 685.01 641.89 12.06 o 3 5 1 569.91 635.64 11.65 o 4 5 1 436.85 491.73 11.20 o 5 5 1 16.12 8.20 10.05 o 6 5 1 1392.84 1458.34 18.48 o 7 5 1 14.58 5.42 13.80 o 8 5 1 535.03 549.65 17.65 o 9 5 1 104.02 83.32 22.25 o 10 5 1 457.12 424.17 19.59 o 11 5 1 96.64 32.44 19.49 o 12 5 1 219.58 116.57 29.02 o 13 5 1 8.90 -0.35 34.32 o 14 5 1 351.58 480.03 52.09 o 15 5 1 42.71 -1.92 35.50 o 16 5 1 53.36 55.71 55.22 o -16 6 1 1.48 45.31 65.52 o -15 6 1 70.88 16.32 55.04 o -14 6 1 843.12 940.44 45.86 o -13 6 1 613.14 582.26 39.07 o -12 6 1 179.12 153.61 27.55 o -11 6 1 571.10 541.11 31.12 o -10 6 1 770.80 730.27 33.69 o -9 6 1 482.64 456.24 19.12 o -8 6 1 77.35 89.53 20.28 o -7 6 1 214.99 205.69 14.06 o -6 6 1 1354.95 1328.29 17.50 o -5 6 1 11.64 9.44 8.79 o -4 6 1 371.45 302.28 11.02 o -3 6 1 401.96 381.16 12.12 o -2 6 1 5401.01 5465.86 31.82 o -1 6 1 218.09 293.21 8.52 o 0 6 1 1684.01 1656.37 23.69 o 1 6 1 1470.45 1544.65 16.65 o 2 6 1 1171.55 1090.01 15.18 o 3 6 1 3389.27 3232.28 26.41 o 4 6 1 86.66 113.77 11.35 o 5 6 1 437.58 406.15 14.53 o 6 6 1 275.27 253.41 16.10 o 7 6 1 305.20 339.56 15.96 o 8 6 1 1843.90 1815.87 26.41 o 9 6 1 1134.48 1032.49 22.98 o 10 6 1 20.83 -14.70 29.79 o 11 6 1 2095.81 2018.68 43.99 o 12 6 1 137.99 13.97 39.43 o 13 6 1 20.14 -57.48 38.32 o 14 6 1 0.89 -37.42 38.91 o 15 6 1 78.31 8.95 46.84 o 16 6 1 477.23 504.72 95.36 o -16 7 1 330.76 432.33 88.59 o -15 7 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