#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/67/2216717.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_2216717_Fobs loop_ _publ_author_name 'Liu, Yang-Feng' 'Chen, Jian-Zhong' 'Huang, Chang-Cang' _publ_section_title ; Bis{4-[4-(dimethylamino)styryl]-1-ethylpyridinium} di-\m-iodido-bis[iodidocuprate(II)] ; _journal_coeditor_code PV2032 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2957 _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 90.908 _cell_angle_gamma 90.000 _cell_length_a 10.7069 _cell_length_b 7.3674 _cell_length_c 24.1271 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file pv2032Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' e in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 411.85 _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 2 0 0 10900.44 10795.42 390.15 o 3 0 0 1231.09 1329.02 38.54 o 4 0 0 97.34 185.38 23.51 o 5 0 0 4827.31 5052.64 166.09 o 6 0 0 11139.41 11857.16 503.28 o 7 0 0 54.35 49.08 7.81 o 8 0 0 6034.16 6010.14 276.35 o 9 0 0 9710.05 10066.71 492.29 o 10 0 0 4019.35 3981.92 463.04 o 11 0 0 29.99 21.05 28.94 o 12 0 0 83.50 156.54 82.87 o 13 0 0 91.49 102.61 42.09 o 1 1 0 12.21 61.43 8.85 o 2 1 0 290.32 303.24 20.40 o 3 1 0 29102.32 28773.47 1982.49 o 4 1 0 33439.20 33156.50 1721.70 o 5 1 0 67435.45 63994.39 4700.90 o 6 1 0 15093.29 15622.73 658.13 o 7 1 0 37.13 50.43 8.99 o 8 1 0 562.14 558.47 23.20 o 9 1 0 1.10 5.31 9.15 o 10 1 0 719.48 703.19 37.76 o 11 1 0 36.59 33.21 20.22 o 12 1 0 90.91 110.63 19.42 o 13 1 0 455.83 537.42 51.99 o 0 2 0 78452.27 77065.57 10723.61 o 1 2 0 22624.38 22381.46 1238.95 o 2 2 0 144.78 220.71 27.40 o 3 2 0 785.94 767.29 29.78 o 4 2 0 1836.01 1801.76 124.54 o 5 2 0 270.21 338.84 29.74 o 6 2 0 87.15 99.24 7.83 o 7 2 0 691.17 636.85 22.97 o 8 2 0 2634.33 2655.42 78.71 o 9 2 0 3089.87 3061.23 101.42 o 10 2 0 1461.63 1436.24 51.01 o 11 2 0 329.21 302.04 24.33 o 12 2 0 10.16 0.02 11.41 o 13 2 0 36.57 38.17 16.86 o 1 3 0 4278.20 4845.40 268.48 o 2 3 0 1283.51 1376.28 69.87 o 3 3 0 537.04 529.14 38.05 o 4 3 0 27.76 24.56 11.00 o 5 3 0 5.99 2.86 14.29 o 6 3 0 686.69 557.08 54.41 o 7 3 0 284.49 267.59 23.54 o 8 3 0 18.39 17.59 10.33 o 9 3 0 85.98 106.43 14.55 o 10 3 0 597.47 618.44 30.10 o 11 3 0 146.57 148.75 12.47 o 12 3 0 192.66 168.73 23.29 o 13 3 0 58.52 93.43 24.48 o 0 4 0 23125.53 23081.21 2450.72 o 1 4 0 3284.74 3250.16 196.90 o 2 4 0 30.12 62.90 23.27 o 3 4 0 612.94 671.18 50.89 o 4 4 0 2.06 9.12 11.83 o 5 4 0 1534.06 1484.01 89.43 o 6 4 0 5286.20 5104.56 251.44 o 7 4 0 1395.73 1350.10 129.49 o 8 4 0 34.00 40.80 12.75 o 9 4 0 374.19 369.85 22.13 o 10 4 0 0.27 11.96 8.69 o 11 4 0 278.29 283.02 27.78 o 12 4 0 395.37 411.14 32.92 o 1 5 0 3843.46 3974.47 310.06 o 2 5 0 2445.06 2660.69 198.42 o 3 5 0 322.97 364.03 43.46 o 4 5 0 4740.66 5080.51 269.26 o 5 5 0 4935.33 5007.36 309.46 o 6 5 0 152.47 147.57 34.19 o 7 5 0 694.91 855.79 163.31 o 8 5 0 753.17 719.05 54.68 o 9 5 0 60.58 45.81 10.95 o 10 5 0 287.51 275.39 35.33 o 11 5 0 84.19 64.63 25.91 o 0 6 0 5932.39 6171.06 1011.59 o 1 6 0 1522.89 1533.93 131.77 o 2 6 0 538.45 613.25 57.88 o 3 6 0 2294.03 2731.25 235.44 o 4 6 0 1721.64 1776.45 127.94 o 5 6 0 3.03 -3.74 19.00 o 6 6 0 407.10 395.51 51.08 o 7 6 0 46.29 39.13 20.35 o 8 6 0 579.22 648.99 57.15 o 9 6 0 962.69 972.88 87.59 o 10 6 0 254.43 222.84 35.84 o 1 7 0 166.00 138.43 36.68 o 2 7 0 85.25 77.64 27.94 o 3 7 0 113.73 117.61 28.47 o 4 7 0 505.75 562.59 54.37 o 5 7 0 577.37 605.08 61.04 o 6 7 0 90.03 63.61 29.27 o 7 7 0 32.25 39.66 24.73 o 8 7 0 326.24 330.47 48.99 o 9 7 0 190.56 276.32 42.15 o 0 8 0 22.82 35.16 44.50 o 1 8 0 25.49 51.61 31.59 o 2 8 0 40.98 93.73 39.76 o 3 8 0 4.11 24.87 18.88 o 4 8 0 173.57 301.45 70.44 o 5 8 0 186.23 176.58 38.19 o 6 8 0 102.18 89.80 32.92 o 7 8 0 38.21 58.77 33.33 o 1 9 0 100.02 130.37 47.01 o 2 9 0 204.59 213.15 42.72 o 3 9 0 70.10 55.17 33.96 o 4 9 0 5.12 12.38 26.12 o -13 1 1 6.89 3.53 18.49 o -12 1 1 67.83 24.06 16.98 o -11 1 1 13.17 6.57 10.03 o -10 1 1 2.22 7.08 9.07 o -9 1 1 379.56 385.85 22.46 o -8 1 1 0.22 5.20 6.18 o -7 1 1 2854.65 2949.74 79.22 o -6 1 1 12349.91 12514.14 448.24 o -5 1 1 14394.95 14166.35 533.48 o -4 1 1 155.55 207.87 12.18 o -3 1 1 378.99 313.76 23.75 o -2 1 1 282.04 301.54 19.22 o -1 1 1 5451.58 5573.31 146.03 o 1 1 1 23470.43 23623.95 1252.89 o 2 1 1 3466.57 3373.06 131.57 o 3 1 1 4277.57 4242.91 134.69 o 4 1 1 299.67 325.01 31.58 o 5 1 1 858.25 813.01 36.05 o 6 1 1 7638.54 7515.86 256.39 o 7 1 1 4130.02 4088.32 125.40 o 8 1 1 297.66 315.02 16.73 o 9 1 1 17.81 18.45 8.66 o 10 1 1 1.62 -1.63 5.59 o 11 1 1 336.45 387.26 33.59 o 12 1 1 439.76 469.32 35.45 o 13 1 1 101.15 116.02 35.96 o -13 2 1 1.05 -12.27 14.71 o -12 2 1 228.13 240.80 20.20 o -11 2 1 2618.28 2748.81 101.67 o -10 2 1 5612.59 5529.57 190.20 o -9 2 1 2350.01 2409.80 75.30 o -8 2 1 3.37 19.41 8.68 o -7 2 1 169.79 175.93 14.86 o -6 2 1 258.71 306.25 19.90 o -5 2 1 9620.52 9739.98 419.47 o -4 2 1 15644.58 15565.50 801.49 o -3 2 1 451.99 493.65 24.94 o -2 2 1 28249.47 28594.69 1562.40 o -1 2 1 21302.12 21850.43 1215.32 o 0 2 1 53527.14 52898.98 4345.66 o 1 2 1 31639.26 32693.39 2127.66 o 2 2 1 20196.48 20877.50 1106.14 o 3 2 1 687.94 664.60 34.83 o 4 2 1 4307.79 4542.77 187.59 o 5 2 1 308.92 231.71 14.71 o 6 2 1 122.98 174.16 9.33 o 7 2 1 6157.43 6011.77 189.12 o 8 2 1 4220.48 4279.45 132.30 o 9 2 1 120.95 110.57 12.32 o 10 2 1 1349.71 1340.73 43.62 o 11 2 1 1644.41 1700.05 76.09 o 12 2 1 180.86 213.17 23.28 o 13 2 1 17.29 11.02 14.04 o -13 3 1 2.84 37.08 15.36 o -12 3 1 104.74 110.71 18.39 o -11 3 1 33.95 31.06 6.96 o -10 3 1 42.12 47.31 12.12 o -9 3 1 373.75 346.72 21.70 o -8 3 1 34.29 44.30 11.32 o -7 3 1 7941.63 7450.20 337.88 o -6 3 1 22392.25 21334.80 1299.11 o -5 3 1 18490.52 17987.46 956.74 o -4 3 1 38.56 51.08 13.56 o -3 3 1 1643.73 1761.08 92.51 o -2 3 1 834.69 790.36 51.96 o -1 3 1 2910.33 2892.85 119.43 o 0 3 1 4365.94 4466.78 250.82 o 1 3 1 3984.50 4560.05 204.49 o 2 3 1 13842.58 13495.67 744.87 o 3 3 1 30153.11 29603.99 1919.37 o 4 3 1 9617.59 9531.29 404.09 o 5 3 1 35.19 41.92 13.29 o 6 3 1 6766.31 6449.48 288.22 o 7 3 1 5782.12 5595.89 189.82 o 8 3 1 552.52 521.98 31.45 o 9 3 1 4.70 16.61 8.36 o 10 3 1 1.01 5.43 6.50 o 11 3 1 517.03 657.48 39.62 o 12 3 1 1156.50 1146.19 61.25 o 13 3 1 236.09 235.04 35.15 o -12 4 1 204.36 201.13 26.29 o -11 4 1 1100.41 1065.70 58.10 o -10 4 1 1659.21 1578.91 83.15 o -9 4 1 293.30 302.53 24.03 o -8 4 1 73.39 62.93 14.07 o -7 4 1 919.89 889.50 63.80 o -6 4 1 83.66 76.91 23.21 o -5 4 1 4.17 0.42 15.43 o -4 4 1 71.72 128.18 22.96 o -3 4 1 6966.43 7166.21 294.45 o -2 4 1 20962.46 21268.36 1434.29 o -1 4 1 26083.73 25514.59 1811.37 o 0 4 1 8864.71 9677.08 562.97 o 1 4 1 35.98 36.31 18.12 o 2 4 1 7538.81 7625.77 431.96 o 3 4 1 1270.72 1346.74 113.73 o 4 4 1 96.81 82.86 16.03 o 5 4 1 69.69 63.81 20.83 o 6 4 1 1570.69 1540.54 138.94 o 7 4 1 4717.66 4541.71 266.39 o 8 4 1 4639.58 4259.84 200.97 o 9 4 1 1238.16 1079.70 76.28 o 10 4 1 81.40 75.06 10.55 o 11 4 1 124.92 148.71 28.08 o 12 4 1 128.21 152.47 27.11 o -11 5 1 47.48 28.45 16.09 o -10 5 1 0.38 15.22 8.15 o -9 5 1 172.16 156.68 20.93 o -8 5 1 517.81 468.82 55.82 o -7 5 1 1815.16 1806.68 215.69 o -6 5 1 1356.49 1278.53 116.39 o -5 5 1 579.32 584.64 47.91 o -4 5 1 65.79 71.32 23.10 o -3 5 1 706.18 859.82 73.52 o -2 5 1 1364.73 1341.83 129.49 o -1 5 1 1873.52 1744.44 149.24 o 0 5 1 4572.33 4525.93 347.46 o 1 5 1 7452.36 7592.67 593.16 o 2 5 1 9908.85 9985.96 802.78 o 3 5 1 11329.89 11320.72 851.57 o 4 5 1 6685.90 7051.54 552.17 o 5 5 1 2807.21 3093.71 524.99 o 6 5 1 571.60 585.45 47.97 o 7 5 1 51.60 215.66 79.34 o 8 5 1 168.21 261.84 48.99 o 9 5 1 70.36 66.38 12.51 o 10 5 1 56.34 44.02 31.01 o 11 5 1 12.40 8.70 16.52 o -10 6 1 2.36 11.29 16.30 o -9 6 1 46.81 41.94 22.88 o -8 6 1 85.27 71.51 22.19 o -7 6 1 0.07 -7.50 16.49 o -6 6 1 194.04 292.70 76.14 o -5 6 1 1683.74 1797.12 108.11 o -4 6 1 4002.26 4176.54 349.92 o -3 6 1 3056.74 3369.21 258.59 o -2 6 1 934.11 1241.47 139.34 o -1 6 1 531.85 580.84 55.02 o 0 6 1 1303.36 1447.07 105.05 o 1 6 1 2606.19 2710.00 250.82 o 2 6 1 766.94 809.43 74.81 o 3 6 1 609.10 698.99 67.02 o 4 6 1 1878.55 2254.29 169.78 o 5 6 1 1542.57 1570.62 102.09 o 6 6 1 940.24 878.34 75.30 o 7 6 1 325.96 327.16 34.79 o 8 6 1 180.96 231.58 45.78 o 9 6 1 532.94 533.62 62.64 o 10 6 1 279.84 283.42 33.97 o -9 7 1 455.97 457.48 46.04 o -8 7 1 386.23 367.31 48.48 o -7 7 1 39.17 129.33 57.08 o -6 7 1 219.92 243.74 38.61 o -5 7 1 54.56 58.10 23.04 o -4 7 1 357.41 386.95 38.56 o -3 7 1 671.81 691.13 50.17 o -2 7 1 115.94 156.71 30.67 o -1 7 1 496.22 543.64 59.29 o 0 7 1 2745.39 2847.51 292.97 o 1 7 1 2009.42 2026.16 228.61 o 2 7 1 280.28 302.59 44.72 o 3 7 1 24.54 43.49 19.40 o 4 7 1 6.43 88.07 33.66 o 5 7 1 673.63 789.83 61.54 o 6 7 1 1123.61 1055.52 111.07 o 7 7 1 179.00 150.21 29.61 o 8 7 1 66.10 94.87 26.89 o 9 7 1 256.07 217.24 43.25 o -7 8 1 209.62 206.49 67.02 o -6 8 1 0.30 9.63 19.47 o -5 8 1 332.28 353.35 41.41 o -4 8 1 724.08 745.87 85.37 o -3 8 1 58.36 62.39 24.20 o -2 8 1 588.81 689.97 67.29 o -1 8 1 451.66 486.87 48.05 o 0 8 1 0.05 8.96 16.90 o 1 8 1 710.97 802.16 91.76 o 2 8 1 1006.91 1122.35 118.48 o 3 8 1 1.35 18.39 21.92 o 4 8 1 385.44 443.70 60.60 o 5 8 1 355.30 461.52 75.36 o 6 8 1 60.39 33.79 34.53 o 7 8 1 64.19 63.71 32.24 o -4 9 1 110.25 99.65 41.82 o -3 9 1 232.73 262.45 47.19 o -2 9 1 131.16 125.58 39.04 o -1 9 1 8.47 26.81 26.59 o 0 9 1 85.20 72.70 24.59 o 1 9 1 0.30 -5.15 14.61 o 2 9 1 49.66 24.92 15.62 o 3 9 1 317.30 359.14 56.01 o 4 9 1 255.02 249.27 42.91 o -13 0 2 409.13 390.69 63.14 o -12 0 2 1531.68 1598.29 224.95 o -11 0 2 1786.56 1843.73 89.97 o -10 0 2 2.61 -0.88 15.30 o -9 0 2 1879.99 1776.44 97.73 o -8 0 2 3490.06 3543.18 135.97 o -7 0 2 343.26 331.70 16.62 o -6 0 2 261.26 265.74 29.46 o -5 0 2 12.02 31.96 8.42 o -4 0 2 20855.62 20663.89 1214.16 o -3 0 2 77762.02 51418.25 11354.53 o -2 0 2 18997.53 18687.17 977.71 o 2 0 2 29551.32 28372.35 1848.29 o 3 0 2 10660.27 11160.08 499.20 o 4 0 2 13793.12 13596.23 689.09 o 5 0 2 71774.35 67923.56 7253.64 o 6 0 2 29696.09 29331.35 2165.06 o 7 0 2 25911.92 26598.51 1886.39 o 8 0 2 2014.60 2145.56 100.90 o 9 0 2 882.07 986.79 65.95 o 10 0 2 1679.66 1615.39 255.20 o 11 0 2 382.15 315.71 68.40 o 12 0 2 65.63 82.87 77.61 o 13 0 2 23.34 26.31 35.52 o -13 1 2 49.54 48.76 20.07 o -12 1 2 29.03 23.70 10.63 o -11 1 2 223.24 254.29 15.93 o -10 1 2 0.43 0.85 6.61 o -9 1 2 1079.60 1078.69 34.48 o -8 1 2 6381.79 6453.58 213.41 o -7 1 2 9344.77 9407.47 310.37 o -6 1 2 1388.28 1204.13 32.16 o -5 1 2 3943.45 3929.79 103.23 o -4 1 2 30039.34 29849.97 1456.44 o -3 1 2 28295.94 28544.61 1499.36 o -2 1 2 3997.44 4200.32 98.43 o -1 1 2 8305.61 8746.93 241.95 o 0 1 2 16899.12 17875.63 659.01 o 1 1 2 18850.73 19343.80 1113.93 o 2 1 2 169622.13 134067.27 25284.27 o 3 1 2 17723.63 18743.86 901.13 o 4 1 2 877.64 883.72 26.94 o 5 1 2 19598.78 19969.90 928.76 o 6 1 2 6801.28 6890.07 223.57 o 7 1 2 1065.73 1078.79 33.69 o 8 1 2 412.64 402.52 14.73 o 9 1 2 2419.53 2359.88 90.10 o 10 1 2 3045.46 3128.46 151.17 o 11 1 2 2330.84 2446.89 118.41 o 12 1 2 644.68 649.43 42.77 o 13 1 2 13.42 21.94 27.24 o -13 2 2 229.17 228.68 28.10 o -12 2 2 396.51 398.88 28.32 o -11 2 2 552.28 536.07 30.83 o -10 2 2 35.51 44.11 14.11 o -9 2 2 124.42 120.01 13.12 o -8 2 2 592.31 642.48 52.12 o -7 2 2 688.99 682.31 41.38 o -6 2 2 397.01 320.66 16.21 o -5 2 2 4059.76 3930.30 159.68 o -4 2 2 12723.09 13662.77 666.42 o -3 2 2 22792.04 23867.80 1190.35 o -2 2 2 10829.60 11118.70 431.69 o -1 2 2 1086.56 1052.08 39.14 o 0 2 2 8839.56 8963.17 349.32 o 1 2 2 4438.55 4118.37 161.58 o 2 2 2 10405.96 11021.31 465.46 o 3 2 2 1218.98 1295.89 71.84 o 4 2 2 3235.98 3057.72 103.86 o 5 2 2 7411.67 7344.48 242.67 o 6 2 2 4943.80 4480.28 129.10 o 7 2 2 2721.12 2749.73 126.25 o 8 2 2 620.65 604.32 25.25 o 9 2 2 217.55 222.52 12.48 o 10 2 2 980.28 934.15 47.07 o 11 2 2 249.83 271.45 26.30 o 12 2 2 130.88 159.69 20.60 o 13 2 2 10.79 13.59 11.63 o -13 3 2 1.72 2.49 11.70 o -12 3 2 65.66 59.22 16.68 o -11 3 2 194.09 187.60 16.86 o -10 3 2 1060.85 1032.90 42.54 o -9 3 2 2018.30 1893.92 84.38 o -8 3 2 1736.60 1628.13 82.42 o -7 3 2 1053.42 974.32 79.02 o -6 3 2 957.22 791.87 91.46 o -5 3 2 3057.97 3111.58 177.34 o -4 3 2 6598.76 6582.22 235.96 o -3 3 2 279.24 416.55 24.23 o -2 3 2 146.36 129.06 12.48 o -1 3 2 1429.28 1560.44 90.76 o 0 3 2 110.68 154.11 42.97 o 1 3 2 1495.91 1755.35 79.88 o 2 3 2 9.86 25.85 13.67 o 3 3 2 1774.59 1762.98 93.42 o 4 3 2 1643.84 1643.43 108.62 o 5 3 2 39.32 35.33 15.37 o 6 3 2 118.42 119.25 25.95 o 7 3 2 569.35 532.38 28.24 o 8 3 2 626.50 560.80 28.40 o 9 3 2 135.41 97.67 10.33 o 10 3 2 4.77 5.12 6.74 o 11 3 2 1.82 11.72 16.50 o 12 3 2 6.54 9.90 16.41 o 13 3 2 8.92 10.15 16.93 o -12 4 2 115.58 144.46 25.34 o -11 4 2 59.82 59.44 12.75 o -10 4 2 130.09 106.80 12.02 o -9 4 2 446.63 467.77 29.22 o -8 4 2 440.65 432.78 31.97 o -7 4 2 839.47 728.28 64.13 o -6 4 2 3273.62 3079.89 182.66 o -5 4 2 3126.38 3154.35 156.53 o -4 4 2 1053.02 1149.85 64.56 o -3 4 2 1333.88 1410.73 81.11 o -2 4 2 112.27 223.45 32.57 o -1 4 2 5653.56 5859.13 368.35 o 0 4 2 13366.76 13175.36 870.75 o 1 4 2 13212.02 13695.79 884.42 o 2 4 2 833.46 713.54 53.16 o 3 4 2 1679.27 1708.97 119.81 o 4 4 2 189.02 206.93 29.19 o 5 4 2 2419.75 2372.05 131.39 o 6 4 2 2846.33 2890.43 231.26 o 7 4 2 1192.41 1119.91 91.54 o 8 4 2 20.39 15.07 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