#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/73/2217306.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_2217306_Fobs loop_ _publ_author_name 'Xie, Han-Yuan' 'Zhang, Lei' 'Shi, Wen-Juan' _publ_section_title ; Di-\m~3~-iodido-diiodidobis(\m~2~-4'-phenyl-2,2':6',2''-terpyridine)tetracopper(I) ; _journal_coeditor_code SJ2432 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m42 _journal_page_last m43 _journal_volume 64 _journal_year 2008 _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 102.542 _cell_angle_gamma 90.000 _cell_length_a 8.8536 _cell_length_b 9.7836 _cell_length_c 25.4728 _exptl_crystal_F_000 1304.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file sj2432Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1202bm in P2(1)/n P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 470.74 _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 111512.46 128736.21 2857.84 o 2 0 0 9135.15 10216.06 179.04 o 3 0 0 20091.54 21859.61 370.31 o 4 0 0 10598.62 10588.84 194.62 o 5 0 0 45567.63 47694.68 791.05 o 6 0 0 24874.50 25920.55 674.09 o 7 0 0 3179.08 2752.19 109.70 o 8 0 0 119.44 46.56 43.20 o 9 0 0 6.12 6.46 41.04 o 10 0 0 245.89 289.63 88.25 o 1 1 0 22623.87 25691.55 425.85 o 2 1 0 59960.64 67014.93 761.82 o 3 1 0 660.91 714.95 46.89 o 4 1 0 10002.17 9878.24 139.42 o 5 1 0 921.14 956.37 67.15 o 6 1 0 9920.40 9507.37 178.66 o 7 1 0 5897.27 5899.91 201.20 o 8 1 0 198.02 263.69 53.85 o 9 1 0 337.72 329.96 50.89 o 10 1 0 94.71 125.67 43.24 o 0 2 0 1644.96 1618.89 44.24 o 1 2 0 835.64 877.34 26.64 o 2 2 0 5869.12 6023.47 84.89 o 3 2 0 5669.34 5757.46 75.59 o 4 2 0 1171.02 1209.21 37.82 o 5 2 0 166.59 153.79 21.27 o 6 2 0 71.28 119.78 30.50 o 7 2 0 81.49 53.82 43.97 o 8 2 0 3014.94 2727.40 188.94 o 9 2 0 600.19 484.22 74.59 o 10 2 0 145.98 181.02 44.73 o 1 3 0 3463.95 3588.03 52.92 o 2 3 0 14.07 25.31 12.82 o 3 3 0 5384.60 5466.17 74.39 o 4 3 0 14773.13 15017.64 175.67 o 5 3 0 2647.31 2462.56 60.79 o 6 3 0 405.00 426.71 62.62 o 7 3 0 51.48 106.58 50.87 o 8 3 0 709.27 720.93 121.58 o 9 3 0 262.69 347.91 69.51 o 10 3 0 22.44 85.55 54.28 o 0 4 0 25695.95 28639.43 491.24 o 1 4 0 3773.93 3509.31 71.94 o 2 4 0 85023.49 88976.04 1035.49 o 3 4 0 72578.49 74265.40 873.46 o 4 4 0 9771.94 9295.71 142.66 o 5 4 0 434.41 444.82 40.30 o 6 4 0 146.82 178.26 40.74 o 7 4 0 1933.64 1882.79 109.14 o 8 4 0 1563.16 1847.46 116.29 o 9 4 0 297.63 281.37 65.62 o 10 4 0 6.91 40.64 54.36 o 1 5 0 28685.77 29861.10 330.40 o 2 5 0 19923.62 20571.14 273.27 o 3 5 0 2173.78 2196.21 67.15 o 4 5 0 15491.49 15262.80 218.63 o 5 5 0 5319.36 5209.21 126.12 o 6 5 0 23.08 2.13 26.77 o 7 5 0 546.44 633.28 77.83 o 8 5 0 149.85 163.50 60.42 o 9 5 0 192.43 223.89 69.47 o 0 6 0 8986.44 8441.39 185.45 o 1 6 0 3071.14 3223.60 67.84 o 2 6 0 3083.58 3045.35 74.19 o 3 6 0 3925.02 3630.14 83.10 o 4 6 0 22.99 49.87 22.56 o 5 6 0 3953.47 3678.64 108.41 o 6 6 0 2763.20 2856.81 159.13 o 7 6 0 435.53 363.17 66.21 o 8 6 0 86.62 14.00 61.49 o 9 6 0 5.35 66.65 55.72 o 1 7 0 2.22 -35.99 30.50 o 2 7 0 89.93 109.08 25.87 o 3 7 0 190.59 169.38 35.84 o 4 7 0 498.34 462.92 48.87 o 5 7 0 1105.11 1150.49 70.04 o 6 7 0 39.58 78.56 35.69 o 7 7 0 20.33 38.31 34.25 o 8 7 0 1.75 23.92 60.56 o 0 8 0 8593.87 8616.24 316.86 o 1 8 0 2933.36 2699.27 87.45 o 2 8 0 86.57 72.35 28.04 o 3 8 0 0.55 -20.66 33.20 o 4 8 0 933.02 922.47 64.75 o 5 8 0 1409.28 1377.05 78.48 o 6 8 0 574.13 569.44 65.51 o 7 8 0 46.55 40.14 35.80 o 1 9 0 2139.04 2153.03 108.93 o 2 9 0 1888.91 1801.40 101.13 o 3 9 0 7.16 41.87 27.70 o 4 9 0 872.11 849.63 67.25 o 5 9 0 162.63 181.64 42.31 o 6 9 0 386.18 472.93 63.01 o 7 9 0 187.73 298.78 53.15 o 0 10 0 1195.06 1115.82 124.40 o 1 10 0 117.32 166.85 45.93 o 2 10 0 607.92 725.34 75.85 o 3 10 0 891.68 1050.07 85.46 o 4 10 0 143.00 163.52 47.91 o 5 10 0 39.04 51.02 50.75 o 1 11 0 226.49 321.18 63.56 o 2 11 0 302.61 314.17 132.14 o 3 11 0 2.68 47.88 54.92 o 4 11 0 100.14 221.10 70.41 o 0 12 0 19.82 2.82 62.90 o 1 12 0 0.68 -34.13 54.92 o -10 1 1 1014.44 921.54 119.40 o -9 1 1 3006.38 2923.48 132.77 o -8 1 1 2351.96 2205.19 169.03 o -7 1 1 105.08 132.20 36.66 o -6 1 1 150.75 140.91 34.75 o -5 1 1 1149.81 1046.08 40.73 o -4 1 1 3947.09 3935.36 70.64 o -3 1 1 6973.45 7512.09 106.48 o -2 1 1 9238.97 9882.05 111.63 o -1 1 1 38570.40 43972.54 505.98 o 0 1 1 23570.07 26707.68 358.04 o 1 1 1 6814.76 7265.50 81.40 o 2 1 1 2993.44 3282.66 53.09 o 3 1 1 3579.26 3629.51 62.42 o 4 1 1 35467.39 38170.24 456.15 o 5 1 1 24046.39 25284.30 319.14 o 6 1 1 651.10 664.42 47.59 o 7 1 1 1203.16 1180.12 130.89 o 8 1 1 778.11 753.38 59.26 o 9 1 1 838.44 872.74 67.78 o 10 1 1 1447.47 1361.93 85.50 o -10 2 1 585.67 717.73 87.55 o -9 2 1 1113.86 975.93 137.07 o -8 2 1 3253.22 3386.95 139.33 o -7 2 1 361.49 266.89 54.34 o -6 2 1 1116.77 1106.44 83.43 o -5 2 1 941.45 944.12 45.53 o -4 2 1 779.45 849.54 32.24 o -3 2 1 213.37 226.53 13.33 o -2 2 1 1326.40 1241.29 24.96 o -1 2 1 22470.00 25775.62 307.90 o 0 2 1 5509.53 5728.88 77.75 o 1 2 1 36569.57 40975.36 479.05 o 2 2 1 4198.44 4218.32 57.00 o 3 2 1 36424.44 37947.29 399.84 o 4 2 1 12311.92 12354.08 169.09 o 5 2 1 6164.46 5977.85 101.83 o 6 2 1 16760.97 16756.86 400.55 o 7 2 1 1775.71 1396.95 88.89 o 8 2 1 5577.38 4971.94 171.41 o 9 2 1 3021.76 3016.00 139.14 o 10 2 1 44.84 48.39 53.98 o -10 3 1 371.79 374.85 72.73 o -9 3 1 197.00 286.87 73.93 o -8 3 1 88.74 134.19 55.21 o -7 3 1 6317.20 6071.18 481.86 o -6 3 1 6143.89 5870.77 130.24 o -5 3 1 2612.62 2724.65 62.48 o -4 3 1 1533.14 1369.63 38.20 o -3 3 1 471.16 361.17 39.23 o -2 3 1 8270.03 8421.35 121.08 o -1 3 1 7821.35 8014.04 97.86 o 0 3 1 7765.66 8208.02 111.46 o 1 3 1 38157.86 40562.55 424.90 o 2 3 1 68363.01 70961.78 825.64 o 3 3 1 14719.04 15283.51 175.50 o 4 3 1 4195.41 4129.17 81.74 o 5 3 1 3698.58 3794.96 75.94 o 6 3 1 3871.80 3781.91 211.05 o 7 3 1 14246.27 13990.63 522.47 o 8 3 1 6524.81 6277.11 284.24 o 9 3 1 9.43 43.12 47.23 o 10 3 1 1012.84 1056.68 232.13 o -10 4 1 10.13 2.61 55.23 o -9 4 1 17.47 17.17 46.48 o -8 4 1 726.84 764.33 112.43 o -7 4 1 155.69 274.63 57.86 o -6 4 1 174.70 195.16 37.04 o -5 4 1 322.98 341.60 44.22 o -4 4 1 1313.98 1363.65 44.30 o -3 4 1 2495.80 2752.59 99.60 o -2 4 1 2122.11 2186.28 78.65 o -1 4 1 1317.79 1341.18 48.58 o 0 4 1 6168.67 6413.11 97.14 o 1 4 1 2345.64 2330.57 43.84 o 2 4 1 48.75 29.63 32.25 o 3 4 1 5208.40 5243.12 98.31 o 4 4 1 3816.67 3746.09 75.58 o 5 4 1 355.33 391.15 39.12 o 6 4 1 3185.70 3125.67 95.83 o 7 4 1 290.20 291.03 61.46 o 8 4 1 267.53 177.54 55.72 o 9 4 1 944.64 930.83 93.60 o -9 5 1 5.45 4.07 66.19 o -8 5 1 17.38 -57.58 44.83 o -7 5 1 1114.97 1134.38 93.35 o -6 5 1 1627.71 1360.08 108.95 o -5 5 1 929.36 889.29 55.43 o -4 5 1 593.61 628.80 42.96 o -3 5 1 732.07 733.64 37.85 o -2 5 1 838.09 779.95 36.01 o -1 5 1 1582.85 1482.57 37.78 o 0 5 1 589.64 480.06 26.62 o 1 5 1 319.02 286.78 36.52 o 2 5 1 2563.43 2390.54 60.78 o 3 5 1 2485.11 2558.59 63.89 o 4 5 1 76.94 76.77 21.62 o 5 5 1 635.47 660.91 56.33 o 6 5 1 671.36 652.15 52.80 o 7 5 1 760.13 820.77 82.40 o 8 5 1 249.10 299.52 65.03 o 9 5 1 12.35 42.10 58.40 o -9 6 1 7.77 46.14 53.88 o -8 6 1 566.68 584.77 81.54 o -7 6 1 84.95 26.72 50.00 o -6 6 1 1060.08 992.15 63.49 o -5 6 1 2081.31 2050.94 123.69 o -4 6 1 833.40 773.00 46.82 o -3 6 1 606.92 606.13 52.71 o -2 6 1 1670.60 1680.09 55.05 o -1 6 1 410.91 451.43 44.18 o 0 6 1 1248.46 1169.72 42.14 o 1 6 1 1100.34 1092.44 39.40 o 2 6 1 1769.94 1642.40 71.82 o 3 6 1 6119.49 5338.60 274.54 o 4 6 1 374.55 426.08 45.38 o 5 6 1 1930.15 1918.54 79.30 o 6 6 1 3545.02 3370.44 133.21 o 7 6 1 213.21 215.88 58.02 o 8 6 1 436.49 414.07 77.49 o 9 6 1 362.32 289.89 90.13 o -8 7 1 114.31 124.17 60.08 o -7 7 1 218.44 276.64 46.23 o -6 7 1 2.72 -15.48 29.61 o -5 7 1 1222.89 1056.69 85.09 o -4 7 1 1954.99 1897.97 92.19 o -3 7 1 2275.97 2115.16 78.78 o -2 7 1 3214.27 3143.54 133.67 o -1 7 1 6288.90 6395.30 138.20 o 0 7 1 5089.25 4832.10 145.54 o 1 7 1 1.58 -12.50 21.52 o 2 7 1 955.63 855.58 46.17 o 3 7 1 680.29 756.25 47.56 o 4 7 1 10402.81 10260.04 206.66 o 5 7 1 7361.54 7403.62 172.39 o 6 7 1 363.84 298.36 44.08 o 7 7 1 554.03 596.48 112.71 o 8 7 1 181.60 97.54 59.94 o -8 8 1 68.83 28.96 57.05 o -7 8 1 21.27 93.26 38.94 o -6 8 1 130.31 116.16 38.90 o -5 8 1 182.42 149.99 41.33 o -4 8 1 31.55 14.80 50.07 o -3 8 1 453.26 489.28 41.34 o -2 8 1 224.36 209.03 36.74 o -1 8 1 8.79 20.80 28.51 o 0 8 1 613.83 616.74 63.22 o 1 8 1 303.94 305.88 41.23 o 2 8 1 48.84 82.08 29.01 o 3 8 1 2085.95 1966.98 69.67 o 4 8 1 774.02 698.32 69.19 o 5 8 1 493.81 567.00 57.09 o 6 8 1 2013.56 1944.27 93.27 o 7 8 1 217.49 170.32 44.18 o -7 9 1 7.19 -4.04 35.32 o -6 9 1 13.51 45.01 35.37 o -5 9 1 48.07 51.57 45.24 o -4 9 1 328.99 393.70 51.65 o -3 9 1 186.37 237.44 40.71 o -2 9 1 47.88 77.82 39.63 o -1 9 1 77.03 15.38 35.81 o 0 9 1 3.55 -9.81 31.82 o 1 9 1 31.73 -11.65 32.33 o 2 9 1 131.94 157.63 45.37 o 3 9 1 3.23 25.29 26.19 o 4 9 1 20.73 35.78 44.17 o 5 9 1 0.22 39.19 38.56 o 6 9 1 17.01 42.51 44.75 o 7 9 1 44.08 31.66 35.58 o -6 10 1 0.68 56.37 38.50 o -5 10 1 1.45 17.57 56.27 o -4 10 1 16.20 55.40 42.48 o -3 10 1 162.64 195.03 47.82 o -2 10 1 104.05 104.92 60.09 o -1 10 1 0.78 7.55 34.63 o 0 10 1 105.29 107.65 63.14 o 1 10 1 40.59 56.33 39.77 o 2 10 1 11.26 -36.07 34.52 o 3 10 1 147.09 116.89 60.09 o 4 10 1 12.62 11.97 38.84 o 5 10 1 69.67 132.33 72.57 o -4 11 1 7.41 69.94 58.68 o -3 11 1 95.70 84.97 57.74 o -2 11 1 40.28 24.31 51.17 o -1 11 1 55.27 55.99 46.28 o 0 11 1 75.62 72.22 47.28 o 1 11 1 415.35 422.83 67.96 o 2 11 1 789.77 830.40 105.62 o 3 11 1 88.73 167.58 61.49 o 4 11 1 34.00 112.19 61.96 o -1 12 1 19.61 16.14 47.79 o 0 12 1 196.79 162.81 58.08 o 1 12 1 49.58 25.71 47.77 o -10 0 2 1104.10 1071.22 129.09 o -9 0 2 0.52 -0.40 66.89 o -8 0 2 7690.62 7688.67 296.21 o -7 0 2 4716.75 4574.05 203.26 o -6 0 2 3954.47 3822.50 173.22 o -5 0 2 46330.83 48717.61 808.84 o -4 0 2 13767.18 13163.53 237.48 o -3 0 2 3747.29 3962.61 113.13 o -2 0 2 42345.32 51008.95 825.05 o -1 0 2 23228.25 27399.70 641.70 o 0 0 2 57914.83 -5.16 4.22 o 1 0 2 59877.41 68896.48 1105.31 o 2 0 2 32843.47 36882.02 604.35 o 3 0 2 7654.79 8126.41 153.52 o 4 0 2 24154.37 24282.63 416.86 o 5 0 2 11921.74 11966.10 248.76 o 6 0 2 1495.88 1485.31 216.17 o 7 0 2 1226.61 1197.99 78.33 o 8 0 2 446.34 474.86 63.27 o 9 0 2 5288.68 5218.27 174.66 o 10 0 2 927.18 733.24 122.52 o -10 1 2 172.70 138.63 50.31 o -9 1 2 2311.92 2346.80 121.47 o -8 1 2 250.62 313.91 46.59 o -7 1 2 9906.53 9760.50 190.03 o -6 1 2 35538.95 34574.27 1716.88 o -5 1 2 7299.51 7075.23 112.54 o -4 1 2 7610.72 8629.87 107.35 o -3 1 2 8136.04 8776.83 116.16 o -2 1 2 18942.88 21640.62 256.13 o -1 1 2 33989.56 38628.23 518.66 o 0 1 2 43155.13 50488.99 667.70 o 1 1 2 4475.97 5099.79 60.60 o 2 1 2 259.63 276.85 16.51 o 3 1 2 2.94 12.02 11.42 o 4 1 2 512.82 542.92 26.58 o 5 1 2 890.39 890.42 35.57 o 6 1 2 880.69 843.39 52.05 o 7 1 2 3226.00 3003.16 94.64 o 8 1 2 311.76 298.74 46.04 o 9 1 2 310.18 316.80 74.14 o 10 1 2 1291.15 1355.75 85.59 o -10 2 2 189.80 222.24 60.68 o -9 2 2 1929.28 1853.10 123.46 o -8 2 2 3851.11 3303.95 137.56 o -7 2 2 2486.38 2343.31 108.37 o -6 2 2 1841.44 1906.13 78.46 o -5 2 2 9.55 -15.60 14.77 o -4 2 2 120.45 80.15 11.24 o -3 2 2 8786.99 9100.63 110.32 o -2 2 2 6726.02 7132.49 86.81 o -1 2 2 2327.01 2358.98 35.06 o 0 2 2 12104.96 13456.96 192.70 o 1 2 2 4.17 -6.39 10.71 o 2 2 2 695.99 740.11 33.69 o 3 2 2 919.32 977.00 24.05 o 4 2 2 20.02 0.34 14.10 o 5 2 2 1.16 24.27 15.69 o 6 2 2 149.99 155.78 33.58 o 7 2 2 2.90 -30.54 77.45 o 8 2 2 4.96 -4.89 74.64 o 9 2 2 141.82 162.94 55.04 o 10 2 2 1.59 5.78 35.04 o -10 3 2 134.06 118.31 59.16 o -9 3 2 1271.18 1232.44 106.32 o -8 3 2 562.26 603.37 74.30 o -7 3 2 11.30 31.32 61.26 o -6 3 2 1376.56 1368.17 60.52 o -5 3 2 107.84 102.41 20.12 o -4 3 2 24273.58 26411.03 291.72 o -3 3 2 21399.75 21555.58 238.46 o -2 3 2 4245.25 4377.08 74.17 o -1 3 2 1225.53 1423.66 39.80 o 0 3 2 13180.43 14413.16 182.00 o 1 3 2 3478.29 3656.48 72.84 o 2 3 2 3345.83 3293.60 62.56 o 3 3 2 2632.67 2848.45 47.29 o 4 3 2 1034.07 975.04 27.01 o 5 3 2 304.46 297.34 25.23 o 6 3 2 96.04 72.01 26.03 o 7 3 2 2220.35 2247.44 116.97 o 8 3 2 897.34 876.88 86.97 o 9 3 2 21.80 42.56 45.23 o 10 3 2 236.47 212.14 63.90 o -10 4 2 540.70 675.20 99.75 o -9 4 2 8.67 -26.58 44.78 o -8 4 2 2818.99 2635.73 128.46 o -7 4 2 4841.48 4782.72 164.86 o -6 4 2 477.62 435.63 43.81 o -5 4 2 9528.75 8923.62 326.75 o -4 4 2 1690.25 1565.58 47.12 o -3 4 2 14427.44 14722.74 202.64 o -2 4 2 52176.57 52956.40 629.95 o -1 4 2 15094.20 14589.76 170.25 o 0 4 2 1488.38 1391.80 36.75 o 1 4 2 226.85 280.80 17.57 o 2 4 2 13429.53 13586.75 188.02 o 3 4 2 14827.61 14747.93 204.00 o 4 4 2 3640.73 3343.82 70.64 o 5 4 2 4293.21 3931.31 102.76 o 6 4 2 8498.81 7815.13 165.63 o 7 4 2 3048.29 2830.51 124.08 o 8 4 2 49.48 83.25 55.86 o 9 4 2 220.04 271.08 130.26 o -9 5 2 3020.98 3399.92 157.91 o -8 5 2 636.25 794.87 83.65 o -7 5 2 1094.69 1261.44 157.26 o -6 5 2 4381.32 4298.57 117.66 o -5 5 2 79.21 90.84 30.50 o -4 5 2 23183.22 23541.96 313.91 o -3 5 2 23098.72 22630.16 299.26 o -2 5 2 185.63 221.27 59.95 o -1 5 2 3751.82 3748.41 63.59 o 0 5 2 1688.81 1682.15 44.14 o 1 5 2 1653.00 1548.79 39.45 o 2 5 2 1039.56 845.25 37.29 o 3 5 2 376.14 327.98 28.40 o 4 5 2 113.35 94.30 28.83 o 5 5 2 332.92 325.80 40.31 o 6 5 2 56.96 47.68 28.05 o 7 5 2 869.89 929.62 88.23 o 8 5 2 1618.70 1698.66 115.09 o 9 5 2 85.00 22.85 53.78 o -9 6 2 28.36 82.57 58.64 o -8 6 2 196.82 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