#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/11/2201150.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_2201150_Fobs loop_ _publ_author_name 'Liantonio, Rosalba' 'Metrangolo, Pierangelo' 'Pilati, Tullio' 'Resnati, Giuseppe' _publ_section_title ; 4,4'-Bipyridine 1,2-diiodo-3,4,5,6-tetrafluorobenzene ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o575 _journal_page_last o577 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.831 _cell_angle_gamma 90.000 _cell_length_a 14.2535 _cell_length_b 33.7140 _cell_length_c 14.3511 _exptl_crystal_F_000 4160.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file na6158Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sir: ---- re23' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1386.65 _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, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 2 0 0 204.77 1359.62 121.00 o 4 0 0 509747.81 505198.09 3814.62 o 6 0 0 5247.61 4460.44 245.32 o 8 0 0 605264.31 580494.00 3122.04 o 10 0 0 470.46 455.31 149.65 o 12 0 0 8904.59 8222.47 414.15 o 14 0 0 979.75 1098.49 359.80 o 16 0 0 5046.68 5958.58 840.76 o 18 0 0 48.61 528.52 356.59 o 1 1 0 24340.79 26209.19 216.98 o 3 1 0 404678.72 413465.88 2091.14 o 5 1 0 56167.28 57124.39 510.61 o 7 1 0 692.15 818.31 98.71 o 9 1 0 4427.07 4643.87 187.92 o 11 1 0 12084.93 11596.25 318.67 o 13 1 0 3934.57 4487.16 334.39 o 15 1 0 123.40 318.39 178.30 o 17 1 0 29.63 66.86 200.58 o 0 2 0 13.53 3.18 9.55 o 2 2 0 18.86 54.13 35.02 o 4 2 0 1903352.88 1850983.25 3813.54 o 6 2 0 137.48 89.15 60.49 o 8 2 0 74202.77 77118.84 647.79 o 10 2 0 1154.66 1200.42 140.10 o 12 2 0 30464.82 28206.07 545.55 o 14 2 0 385.31 595.40 222.88 o 16 2 0 144.10 238.79 245.16 o 18 2 0 4.67 -9.55 213.32 o 1 3 0 214058.34 217369.59 979.19 o 3 3 0 61999.56 64854.56 587.94 o 5 3 0 6484.78 5392.35 191.22 o 7 3 0 85206.07 81220.02 617.01 o 9 3 0 3406.84 3875.91 175.16 o 11 3 0 11799.35 10095.08 299.54 o 13 3 0 440.83 277.00 168.75 o 15 3 0 1291.08 1426.47 337.51 o 17 3 0 73.55 168.75 197.40 o 0 4 0 15293.70 19138.79 211.62 o 2 4 0 2074.82 2086.71 114.69 o 4 4 0 27773.20 29308.62 441.55 o 6 4 0 1612.69 1655.94 133.75 o 8 4 0 4674.85 4946.76 216.60 o 10 4 0 99.58 232.42 82.78 o 12 4 0 2273.00 2407.36 245.19 o 14 4 0 6.36 -133.72 146.46 o 16 4 0 96.37 270.63 200.58 o 18 4 0 2.79 222.87 232.42 o 1 5 0 119439.55 128160.41 754.37 o 3 5 0 39347.33 41547.62 491.17 o 5 5 0 124.49 270.63 82.78 o 7 5 0 116757.73 122363.76 867.12 o 9 5 0 17998.71 17248.05 328.44 o 11 5 0 3711.86 4082.79 229.30 o 13 5 0 6.38 111.44 146.46 o 15 5 0 1761.50 1993.29 375.73 o 17 5 0 0.67 222.87 178.30 o 0 6 0 27.44 321.57 60.49 o 2 6 0 846.53 996.75 101.90 o 4 6 0 1230783.25 1181348.88 3143.63 o 6 6 0 3494.42 3475.05 172.00 o 8 6 0 810.83 780.10 133.73 o 10 6 0 892.17 1079.40 127.36 o 12 6 0 20685.35 19827.47 478.23 o 14 6 0 314.98 350.23 210.14 o 16 6 0 295.34 296.10 241.98 o 18 6 0 0.90 143.27 197.40 o 1 7 0 50021.25 53270.18 525.45 o 3 7 0 71001.14 76424.46 719.28 o 5 7 0 54651.84 54037.86 599.74 o 7 7 0 33056.60 33749.15 472.82 o 9 7 0 12573.52 12117.79 331.47 o 11 7 0 7447.71 8349.29 270.77 o 13 7 0 479.62 614.50 197.41 o 15 7 0 4.00 165.56 210.13 o 17 7 0 164.64 156.01 245.16 o 0 8 0 1848283.00 1642464.75 5448.83 o 2 8 0 16.13 156.01 66.86 o 4 8 0 5355.44 6659.59 229.42 o 6 8 0 89.69 98.70 73.23 o 8 8 0 227644.28 222898.83 1299.68 o 10 8 0 1453.85 1697.18 184.68 o 12 8 0 1.84 -60.49 127.35 o 14 8 0 6.97 111.44 200.58 o 16 8 0 911.88 1073.01 292.93 o 1 9 0 2105.39 2376.16 149.70 o 3 9 0 192484.73 196389.55 1135.41 o 5 9 0 86694.58 80991.06 682.25 o 7 9 0 5.53 197.40 95.52 o 9 9 0 83.66 28.65 85.96 o 11 9 0 13952.32 12779.62 395.18 o 13 9 0 2059.46 2251.27 251.56 o 15 9 0 83.93 175.11 232.42 o 17 9 0 1.23 -194.22 194.22 o 0 10 0 420.10 519.01 98.71 o 2 10 0 10689.13 11112.49 245.60 o 4 10 0 93908.82 102879.67 757.63 o 6 10 0 196.57 156.01 85.97 o 8 10 0 786.60 1018.91 152.84 o 10 10 0 1726.06 1585.76 194.24 o 12 10 0 2493.10 3107.94 251.57 o 14 10 0 656.35 831.02 248.35 o 16 10 0 32.54 -50.94 216.50 o 1 11 0 267914.62 260409.12 1305.65 o 3 11 0 198935.38 200596.98 1158.54 o 5 11 0 143729.12 146490.95 896.43 o 7 11 0 73287.94 72411.98 759.77 o 9 11 0 21501.18 19897.77 468.82 o 11 11 0 7467.00 8068.80 340.85 o 13 11 0 2589.19 2910.50 305.70 o 15 11 0 493.93 703.65 264.27 o 17 11 0 3.55 -9.55 216.50 o 0 12 0 454734.66 403452.47 1690.72 o 2 12 0 8844.74 8636.11 219.97 o 4 12 0 10.06 191.03 76.41 o 6 12 0 10185.56 9504.00 264.53 o 8 12 0 59656.42 54905.28 713.55 o 10 12 0 114.67 95.52 114.62 o 12 12 0 1109.78 1235.42 200.60 o 14 12 0 124.53 44.57 191.03 o 16 12 0 469.33 471.22 267.45 o 1 13 0 300258.56 302742.00 1475.82 o 3 13 0 12243.40 12375.64 258.29 o 5 13 0 16278.91 16198.83 318.94 o 7 13 0 54674.04 55976.27 652.67 o 9 13 0 37933.68 36244.15 625.84 o 11 13 0 902.21 1130.34 194.23 o 13 13 0 0.46 -57.31 130.54 o 15 13 0 1195.12 1646.16 340.69 o 17 13 0 8.84 -85.96 248.34 o 0 14 0 1899.08 2015.90 168.79 o 2 14 0 4125.43 4714.57 219.80 o 4 14 0 571257.75 529817.38 1659.33 o 6 14 0 764.45 697.32 114.63 o 8 14 0 814.57 913.83 152.84 o 10 14 0 258.41 353.41 124.17 o 12 14 0 28724.97 27875.92 708.06 o 14 14 0 372.49 407.54 232.43 o 16 14 0 79.90 -19.10 264.26 o 1 15 0 94332.52 98017.69 863.17 o 3 15 0 11148.65 11508.21 258.22 o 5 15 0 17736.26 18740.98 350.84 o 7 15 0 26744.39 26718.69 449.94 o 9 15 0 11031.27 10438.74 328.20 o 11 15 0 1101.41 1658.91 245.17 o 13 15 0 2.64 35.02 146.46 o 15 15 0 119.03 433.01 241.97 o 17 15 0 117.38 -156.01 238.79 o 0 16 0 119976.64 115436.25 971.76 o 2 16 0 385.11 515.81 101.89 o 4 16 0 3755.84 4258.44 175.18 o 6 16 0 4028.12 4267.89 213.39 o 8 16 0 80912.23 81290.52 842.54 o 10 16 0 727.00 776.90 159.20 o 12 16 0 295.80 499.87 175.12 o 14 16 0 128.33 273.81 245.16 o 16 16 0 312.38 57.31 302.47 o 1 17 0 19269.77 19571.06 417.97 o 3 17 0 109855.73 113314.78 804.86 o 5 17 0 94644.26 92614.93 719.31 o 7 17 0 7245.27 7183.76 273.97 o 9 17 0 6067.05 5975.47 286.67 o 11 17 0 7862.77 7788.36 414.10 o 13 17 0 970.51 1330.93 257.91 o 15 17 0 254.06 296.10 229.24 o 0 18 0 207.57 382.07 111.44 o 2 18 0 12671.85 12330.99 315.61 o 4 18 0 10061.27 10264.80 254.95 o 6 18 0 1243.52 1366.02 156.03 o 8 18 0 420.03 589.03 130.54 o 10 18 0 1860.97 1875.52 203.79 o 12 18 0 24.08 79.60 136.91 o 14 18 0 131.56 273.81 213.32 o 16 18 0 56.73 261.08 251.53 o 1 19 0 71630.87 72748.12 721.42 o 3 19 0 86960.35 91849.22 763.89 o 5 19 0 57610.57 56321.89 588.69 o 7 19 0 19971.25 19301.03 420.90 o 9 19 0 7275.80 6902.81 305.80 o 11 19 0 6310.38 6927.54 398.13 o 13 19 0 2537.62 2834.03 375.75 o 15 19 0 298.05 385.25 277.00 o 0 20 0 294266.47 290367.00 1760.06 o 2 20 0 6625.75 6240.99 258.05 o 4 20 0 751.64 773.73 114.63 o 6 20 0 2713.94 2786.47 184.70 o 8 20 0 70087.48 66377.92 867.04 o 10 20 0 203.42 89.15 111.44 o 12 20 0 3.14 9.55 159.19 o 14 20 0 55.29 226.05 219.69 o 16 20 0 1209.91 939.29 356.61 o 1 21 0 53631.82 53679.08 649.43 o 3 21 0 2159.25 2805.50 184.70 o 5 21 0 1207.18 1340.53 149.66 o 7 21 0 12404.50 11816.26 302.74 o 9 21 0 4214.01 4493.65 280.26 o 11 21 0 170.33 254.71 159.19 o 13 21 0 459.60 770.51 257.90 o 15 21 0 856.23 1337.28 343.87 o 0 22 0 6123.70 6562.23 280.33 o 2 22 0 15.20 165.56 108.25 o 4 22 0 217641.30 205700.88 1201.55 o 6 22 0 107.96 9.55 89.15 o 8 22 0 302.19 356.60 101.89 o 10 22 0 98.26 178.30 133.72 o 12 22 0 16750.39 16756.22 551.32 o 14 22 0 213.23 388.44 232.42 o 1 23 0 82828.23 83171.98 827.04 o 3 23 0 1106.96 1041.21 136.92 o 5 23 0 126.82 296.10 95.52 o 7 23 0 5197.48 5860.38 251.61 o 9 23 0 5509.73 6717.06 277.09 o 11 23 0 230.35 385.25 171.93 o 13 23 0 54.68 76.41 187.85 o 15 23 0 7.37 -35.02 273.81 o 0 24 0 136804.17 126162.97 1145.77 o 2 24 0 3816.99 4318.60 248.42 o 4 24 0 22021.18 21172.29 373.12 o 6 24 0 2380.72 2805.44 191.06 o 8 24 0 34589.64 33886.97 548.83 o 10 24 0 4.33 -6.37 108.25 o 12 24 0 800.89 993.41 200.59 o 14 24 0 125.05 3.18 372.51 o 1 25 0 17634.32 17522.09 417.65 o 3 25 0 63133.73 62403.70 703.72 o 5 25 0 57384.91 55492.91 700.05 o 7 25 0 12722.41 12647.16 363.26 o 9 25 0 8696.34 8594.52 337.66 o 11 25 0 1451.99 1652.56 353.44 o 13 25 0 284.54 229.24 296.10 o 0 26 0 1077.42 1388.27 213.34 o 2 26 0 7690.90 7205.93 318.56 o 4 26 0 2515.09 3359.56 229.28 o 6 26 0 1020.62 1305.47 165.57 o 8 26 0 4011.66 4069.97 312.09 o 10 26 0 696.89 799.18 238.80 o 12 26 0 49.94 143.27 257.89 o 14 26 0 27.80 -25.47 292.92 o 1 27 0 22667.83 21426.93 554.89 o 3 27 0 23245.81 23209.48 519.81 o 5 27 0 11106.58 10734.28 388.72 o 7 27 0 2064.95 2448.70 257.93 o 9 27 0 101.91 264.26 127.36 o 11 27 0 2990.72 3165.26 445.81 o 13 27 0 244.94 226.06 267.45 o 0 28 0 33609.50 35033.71 730.80 o 2 28 0 2714.79 2260.96 267.49 o 4 28 0 1016.23 1181.29 187.86 o 6 28 0 4.80 -12.74 117.80 o 8 28 0 21186.62 20548.54 541.93 o 10 28 0 352.72 448.93 245.16 o 12 28 0 676.86 643.16 299.29 o 1 29 0 624.51 760.97 216.51 o 3 29 0 5551.61 6115.23 372.65 o 5 29 0 6292.03 7663.38 328.07 o 7 29 0 2542.66 2423.28 254.75 o 9 29 0 65.40 19.10 171.93 o 11 29 0 17.56 108.25 219.69 o 13 29 0 400.02 350.23 324.76 o 0 30 0 3279.17 3745.02 417.17 o 2 30 0 999.95 1537.90 302.49 o 4 30 0 33369.33 31336.88 721.05 o 6 30 0 231.81 35.02 140.09 o 8 30 0 383.39 483.96 178.30 o 10 30 0 738.85 1034.79 299.29 o 12 30 0 1829.76 2381.74 401.20 o 1 31 0 39693.27 36504.89 1011.81 o 3 31 0 4085.30 5114.57 439.48 o 5 31 0 3409.68 3537.99 388.51 o 7 31 0 8055.76 8371.00 439.57 o 9 31 0 4863.02 5601.86 414.01 o 11 31 0 153.64 168.75 229.24 o 0 32 0 319.02 191.04 210.14 o 2 32 0 2707.16 3289.47 417.15 o 4 32 0 25.93 261.08 191.03 o 6 32 0 1411.55 1719.42 318.41 o 8 32 0 523.36 499.88 270.64 o 10 32 0 31.29 -47.76 206.95 o 12 32 0 13.93 -50.94 251.53 o 1 33 0 10412.03 9993.98 602.12 o 3 33 0 16532.88 15587.37 701.13 o 5 33 0 12959.94 11932.33 605.38 o 7 33 0 4145.30 4732.28 471.32 o 9 33 0 2624.32 2735.31 493.57 o 11 33 0 590.52 1114.38 337.50 o 0 34 0 43.27 232.42 206.95 o 2 34 0 2367.78 2865.87 413.96 o 4 34 0 9242.20 10212.78 605.25 o 6 34 0 484.19 547.64 235.61 o 8 34 0 4.58 184.66 232.42 o 10 34 0 120.45 152.83 203.77 o 1 35 0 2112.63 1754.52 347.08 o 3 35 0 5670.15 5576.71 531.87 o 5 35 0 3241.15 3181.24 401.24 o 7 35 0 696.76 872.41 312.03 o 9 35 0 35.30 159.19 194.22 o 0 36 0 30176.27 28890.98 1215.09 o 2 36 0 309.39 299.29 197.40 o 4 36 0 938.30 1244.95 327.95 o 6 36 0 16.98 149.64 216.50 o 8 36 0 7477.77 7650.51 697.53 o 10 36 0 12.77 -114.62 254.71 o 1 37 0 55.18 168.75 213.32 o 3 37 0 1698.86 2254.38 388.47 o 5 37 0 1913.23 2642.87 413.94 o 7 37 0 444.62 235.61 270.63 o 9 37 0 1.19 82.78 226.05 o 0 38 0 1893.89 2015.59 394.84 o 2 38 0 268.36 388.44 254.71 o 4 38 0 10665.15 9518.64 627.57 o 6 38 0 6.86 19.10 226.05 o 8 38 0 611.73 725.94 350.23 o 1 39 0 6996.81 7223.62 611.52 o 3 39 0 1141.50 1356.40 324.77 o 5 39 0 1534.29 1799.02 413.93 o 7 39 0 1994.23 2009.21 455.34 o 0 40 0 41.07 159.19 245.16 o 2 40 0 525.97 932.90 327.95 o 4 40 0 46.74 315.20 219.69 o 6 40 0 544.71 592.21 327.95 o 1 41 0 1769.83 1639.83 378.91 o 3 41 0 2341.90 2232.14 404.40 o 5 41 0 735.62 534.91 283.37 o 0 42 0 437.16 445.75 270.63 o 2 42 0 323.08 356.60 254.71 o 4 42 0 3825.95 4642.92 592.31 o 1 43 0 12.78 203.77 229.24 o 3 43 0 727.06 554.01 337.50 o -18 1 1 218.11 538.08 206.95 o -16 1 1 1496.73 1830.86 385.28 o -14 1 1 351.92 448.93 194.22 o -12 1 1 568.73 776.89 140.10 o -10 1 1 6.45 76.41 73.23 o -8 1 1 14989.68 13806.68 280.60 o -6 1 1 35008.82 33577.96 454.19 o -4 1 1 74074.01 77058.91 736.35 o -2 1 1 62794.84 67742.84 514.51 o 0 1 1 37339.67 40066.34 532.65 o 2 1 1 61282.19 66409.50 506.25 o 4 1 1 325725.25 327493.84 1652.05 o 6 1 1 83115.09 85911.15 736.59 o 8 1 1 68132.47 67902.89 708.19 o 10 1 1 13186.45 12241.75 302.78 o 12 1 1 32030.78 30680.84 673.22 o 14 1 1 7240.10 8109.51 465.04 o 16 1 1 2811.98 2773.55 394.86 o -17 2 1 482.81 767.33 270.63 o -15 2 1 1686.49 2031.49 353.44 o -13 2 1 3523.17 3251.44 328.01 o -11 2 1 12922.98 12106.97 315.50 o -9 2 1 1258.81 1101.74 124.18 o -7 2 1 58660.20 58825.11 660.20 o -5 2 1 1873.71 1971.38 136.95 o -3 2 1 170838.11 176745.86 1014.98 o -1 2 1 60960.07 67294.49 492.13 o 1 2 1 48104.00 52879.64 422.60 o 3 2 1 206616.77 203228.69 1574.41 o 5 2 1 24154.56 24272.59 287.55 o 7 2 1 57743.32 57935.75 534.99 o 9 2 1 5333.35 4972.27 197.49 o 11 2 1 51929.24 49640.94 703.04 o 13 2 1 227.17 159.20 162.38 o 15 2 1 2923.15 2958.28 413.97 o 17 2 1 23.65 12.74 165.56 o -18 3 1 6.93 458.48 187.85 o -16 3 1 949.51 821.48 289.75 o -14 3 1 13.58 210.13 216.50 o -12 3 1 13186.49 12080.79 334.60 o -10 3 1 3780.47 3879.11 194.27 o -8 3 1 85985.64 85970.70 664.62 o -6 3 1 698.35 662.30 95.52 o -4 3 1 133130.78 135214.75 900.41 o -2 3 1 27331.81 29762.11 327.59 o 0 3 1 208899.58 216047.77 1054.18 o 2 3 1 37555.92 41404.17 402.23 o 4 3 1 3540.48 3421.56 143.36 o 6 3 1 163.03 127.36 57.31 o 8 3 1 81828.62 83709.64 725.09 o 10 3 1 16569.09 16102.27 337.92 o 12 3 1 249.20 312.02 175.12 o 14 3 1 687.82 770.52 232.43 o 16 3 1 729.35 741.87 270.64 o -17 4 1 1309.38 1655.72 334.33 o -15 4 1 1189.21 1069.85 292.93 o -13 4 1 10.40 19.10 143.27 o -11 4 1 25754.96 24791.42 424.25 o -9 4 1 2764.98 3203.74 171.97 o -7 4 1 124877.02 126456.58 990.84 o -5 4 1 33643.68 33716.95 438.38 o -3 4 1 160869.47 165451.22 1032.24 o -1 4 1 78865.00 86145.32 635.37 o 1 4 1 79937.16 82903.19 660.43 o 3 4 1 117185.12 119031.04 831.40 o 5 4 1 62478.00 61201.93 542.78 o 7 4 1 217836.73 217250.52 1129.87 o 9 4 1 8644.65 8672.79 238.96 o 11 4 1 20207.34 18840.33 500.58 o 13 4 1 50.19 -6.37 149.64 o 15 4 1 11088.32 10787.07 694.50 o 17 4 1 83.90 213.32 194.22 o -18 5 1 264.99 850.10 229.24 o -16 5 1 323.59 382.07 222.87 o -14 5 1 849.42 856.50 261.09 o -12 5 1 12340.90 11805.97 328.21 o -10 5 1 2863.48 2872.49 184.71 o -8 5 1 55620.54 54722.96 598.57 o -6 5 1 113.34 184.67 76.41 o -4 5 1 125415.38 129948.91 884.71 o -2 5 1 12443.61 12355.55 233.18 o 0 5 1 121118.33 126097.87 751.49 o 2 5 1 11399.43 11314.89 236.26 o 4 5 1 7351.78 7746.01 210.39 o 6 5 1 3201.53 3427.13 175.18 o 8 5 1 53576.88 53152.36 559.94 o 10 5 1 31081.06 29539.74 472.33 o 12 5 1 176.16 337.49 181.48 o 14 5 1 28.19 50.94 162.38 o 16 5 1 86.84 200.58 270.63 o -17 6 1 122.02 362.96 206.95 o -15 6 1 1099.61 1353.22 318.41 o -13 6 1 1970.78 1722.68 229.27 o -11 6 1 4509.78 4573.51 238.87 o -9 6 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