#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/02/2200285.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_2200285_Fobs loop_ _publ_author_name 'Sar\?i, Musa' 'Durmusundefined, Sefa' 'Atakol, Orhan' 'Svoboda, Ingrid' 'Fuess, Harmut' _publ_section_title ; Bis[\m-N,N'-bis(salicylidene)-1,3-propanediaminecopper(II)]diiodolead(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m201 _journal_page_last m203 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.230 _cell_angle_beta 79.730 _cell_angle_gamma 88.540 _cell_length_a 10.5160 _cell_length_b 11.3810 _cell_length_c 14.5580 _exptl_crystal_F_000 1084.00 _reflns_d_resolution_high 0.8116 _[local]_cod_data_source_file cf6059Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CF6059 in space group P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 337.62 _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, -z' 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 46805.09 46084.20 281.68 o 2 0 0 31069.63 30558.63 307.82 o 3 0 0 217.29 18.55 172.93 o 4 0 0 28435.37 29361.55 410.15 o 5 0 0 8321.50 9506.01 278.99 o 6 0 0 40.89 0.00 191.95 o 7 0 0 931.15 998.59 99.88 o 8 0 0 14264.13 13001.44 376.66 o 9 0 0 643.63 732.55 127.89 o 10 0 0 5790.55 6130.42 184.13 o 11 0 0 2794.56 3247.24 185.53 o 12 0 0 1895.03 2159.03 172.69 o -12 1 0 227.29 501.16 155.54 o -11 1 0 73.45 -353.91 353.91 o -10 1 0 549.85 410.50 132.44 o -9 1 0 2351.30 2032.89 139.44 o -8 1 0 689.64 789.38 119.95 o -7 1 0 6475.25 6369.51 174.68 o -6 1 0 120.29 83.55 194.98 o -5 1 0 8868.06 9258.52 249.82 o -4 1 0 10106.56 9265.17 261.84 o -3 1 0 22160.13 23856.22 337.57 o -2 1 0 22412.88 22730.44 281.91 o -1 1 0 3889.74 4098.93 119.95 o 0 1 0 592.11 62.52 39.83 o 1 1 0 5156.66 5769.16 151.46 o 2 1 0 1181.22 1177.94 69.43 o 3 1 0 8114.96 8270.43 243.06 o 4 1 0 719.42 803.38 78.18 o 5 1 0 13957.64 14084.75 336.75 o 6 1 0 19375.47 15683.69 392.06 o 7 1 0 277.41 215.98 99.77 o 8 1 0 387.97 170.59 280.98 o 9 1 0 2655.19 2369.76 150.99 o 10 1 0 1897.45 1783.54 149.71 o 11 1 0 363.34 323.10 338.50 o 12 1 0 42.24 -350.17 385.18 o -12 2 0 3427.85 4227.16 212.25 o -11 2 0 3027.63 3951.08 188.10 o -10 2 0 22.71 68.14 299.88 o -9 2 0 132.01 -190.43 273.74 o -8 2 0 6969.90 6404.75 171.41 o -7 2 0 18639.53 14197.82 377.24 o -6 2 0 3656.19 3046.07 114.35 o -5 2 0 1093.38 1226.36 81.80 o -4 2 0 35576.81 36419.27 455.31 o -3 2 0 29541.47 29452.57 376.78 o -2 2 0 26214.63 27154.91 326.49 o -1 2 0 12618.92 12443.92 228.12 o 0 2 0 19573.08 18823.52 170.87 o 1 2 0 36905.37 38004.32 347.26 o 2 2 0 2664.04 2703.95 77.95 o 3 2 0 21967.31 22174.55 343.87 o 4 2 0 60929.16 63403.13 615.63 o 5 2 0 41246.05 43625.29 565.69 o 6 2 0 1225.17 1222.86 94.05 o 7 2 0 8039.05 7223.76 235.00 o 8 2 0 123.16 -205.48 277.48 o 9 2 0 591.50 500.11 130.92 o 10 2 0 11.59 27.77 318.67 o 11 2 0 3235.85 3872.91 187.40 o 12 2 0 1000.55 1364.64 177.25 o -12 3 0 563.07 617.03 181.45 o -11 3 0 122.53 -239.44 351.11 o -10 3 0 613.37 351.57 140.61 o -9 3 0 59.40 171.18 281.33 o -8 3 0 2124.90 2003.14 137.11 o -7 3 0 905.71 760.21 116.22 o -6 3 0 8421.95 7435.08 218.90 o -5 3 0 2480.85 2657.98 94.05 o -4 3 0 4793.13 4672.08 129.52 o -3 3 0 5486.19 6109.06 174.44 o -2 3 0 28049.62 29569.37 368.73 o -1 3 0 944.84 956.59 73.86 o 0 3 0 497.43 526.26 70.13 o 1 3 0 270.76 397.66 74.21 o 2 3 0 64106.07 66261.33 553.21 o 3 3 0 715.43 924.85 79.81 o 4 3 0 26294.03 26990.15 430.10 o 5 3 0 371.57 369.89 81.56 o 6 3 0 607.84 484.83 90.90 o 7 3 0 256.12 -35.82 260.09 o 8 3 0 3014.43 2980.61 147.96 o 9 3 0 1069.20 1174.56 134.54 o 10 3 0 4343.54 4269.05 183.78 o 11 3 0 300.98 16.10 386.11 o 12 3 0 1621.68 2207.57 180.98 o -12 4 0 205.26 -223.80 391.60 o -11 4 0 2545.40 3084.81 182.38 o -10 4 0 547.90 926.48 147.02 o -9 4 0 2390.84 2101.39 153.79 o -8 4 0 4337.68 4004.29 154.49 o -7 4 0 11527.73 10203.67 319.13 o -6 4 0 2365.58 1987.97 105.02 o -5 4 0 4564.82 4886.55 159.39 o -4 4 0 759.29 717.38 81.68 o -3 4 0 16039.66 16450.08 337.57 o -2 4 0 49692.74 51001.33 527.42 o -1 4 0 6931.00 7472.18 213.77 o 0 4 0 29661.25 30345.29 272.11 o 1 4 0 2170.40 2255.06 85.41 o 2 4 0 274.58 178.53 73.98 o 3 4 0 26507.28 27503.92 430.22 o 4 4 0 6906.62 7178.14 241.77 o 5 4 0 1961.25 1716.09 95.33 o 6 4 0 7503.66 7307.77 235.00 o 7 4 0 5475.19 5323.42 149.94 o 8 4 0 14096.14 14022.67 415.28 o 9 4 0 426.80 488.80 137.81 o 10 4 0 14.93 -144.11 144.11 o 11 4 0 583.42 813.76 166.04 o 12 4 0 1185.27 1371.40 185.30 o -11 5 0 7.61 121.24 380.86 o -10 5 0 2516.47 2606.40 167.68 o -9 5 0 1436.13 1432.55 148.66 o -8 5 0 466.54 573.04 128.59 o -7 5 0 186.90 10.39 280.05 o -6 5 0 185.49 238.15 105.83 o -5 5 0 3995.61 4216.54 124.04 o -4 5 0 1439.80 1577.00 91.60 o -3 5 0 5742.50 6318.52 185.53 o -2 5 0 21317.85 22350.39 384.83 o -1 5 0 17254.32 18130.58 358.92 o 0 5 0 29747.36 28376.91 294.55 o 1 5 0 18641.65 17994.64 360.09 o 2 5 0 927.84 1066.85 84.48 o 3 5 0 17326.92 17761.04 376.19 o 4 5 0 595.08 732.78 87.40 o 5 5 0 7217.03 7746.98 232.20 o 6 5 0 1836.50 1884.47 123.34 o 7 5 0 80.18 0.00 282.38 o 8 5 0 4116.76 4459.60 163.48 o 9 5 0 5069.78 5404.52 184.95 o 10 5 0 53.08 181.56 347.96 o 11 5 0 77.93 306.18 374.33 o -11 6 0 322.44 275.73 183.78 o -10 6 0 1064.00 1283.31 162.43 o -9 6 0 318.48 -246.44 347.96 o -8 6 0 2833.27 2689.02 150.06 o -7 6 0 914.09 805.48 123.10 o -6 6 0 6441.98 5958.66 211.43 o -5 6 0 676.81 631.73 112.48 o -4 6 0 31106.38 32966.20 546.67 o -3 6 0 4367.42 4602.54 142.59 o -2 6 0 4191.92 4461.35 142.71 o -1 6 0 986.88 1204.78 82.26 o 0 6 0 10643.23 11094.80 218.87 o 1 6 0 1924.89 1815.28 87.86 o 2 6 0 1869.83 2092.99 94.05 o 3 6 0 704.10 734.88 88.45 o 4 6 0 18458.07 18235.95 442.35 o 5 6 0 3077.87 3115.73 130.22 o 6 6 0 8762.58 8608.00 264.76 o 7 6 0 2236.02 2299.40 143.06 o 8 6 0 2780.15 2980.96 152.27 o 9 6 0 3200.03 3108.62 169.54 o 10 6 0 39.54 63.83 366.86 o 11 6 0 245.66 339.32 392.88 o -10 7 0 301.11 206.07 154.49 o -9 7 0 1684.45 1269.65 168.26 o -8 7 0 669.32 774.56 149.47 o -7 7 0 2740.88 2297.89 145.16 o -6 7 0 2767.94 2825.19 139.09 o -5 7 0 1885.18 1795.44 124.15 o -4 7 0 125.33 59.98 239.67 o -3 7 0 7662.95 7466.00 235.00 o -2 7 0 273.74 332.90 86.81 o -1 7 0 200.75 171.88 199.42 o 0 7 0 1341.71 1357.78 66.17 o 1 7 0 19966.43 19563.59 440.95 o 2 7 0 27497.99 27587.23 507.58 o 3 7 0 136.91 -180.51 227.65 o 4 7 0 2302.95 2255.18 121.00 o 5 7 0 8408.99 8619.67 266.04 o 6 7 0 2125.25 2177.00 140.84 o 7 7 0 135.53 155.54 131.62 o 8 7 0 487.10 80.86 337.10 o 9 7 0 479.77 730.10 167.33 o 10 7 0 1316.23 1728.69 171.18 o 11 7 0 430.82 454.14 189.15 o -10 8 0 349.79 310.15 383.19 o -9 8 0 407.64 559.39 164.53 o -8 8 0 1220.84 1040.02 163.48 o -7 8 0 1760.09 1765.45 147.14 o -6 8 0 396.24 374.44 128.70 o -5 8 0 26.41 172.93 270.24 o -4 8 0 385.28 352.27 114.24 o -3 8 0 7586.01 8083.85 223.34 o -2 8 0 1179.83 1256.70 108.17 o -1 8 0 979.53 915.05 105.25 o 0 8 0 7304.81 7100.63 152.60 o 1 8 0 14023.34 14298.98 414.58 o 2 8 0 274.60 333.14 111.08 o 3 8 0 1267.22 1251.45 117.04 o 4 8 0 812.05 917.73 126.95 o 5 8 0 1516.11 1491.82 139.56 o 6 8 0 332.64 156.01 131.97 o 7 8 0 943.08 1028.93 143.29 o 8 8 0 722.91 177.36 369.66 o 9 8 0 610.03 584.83 162.43 o 10 8 0 470.82 490.43 181.68 o -9 9 0 152.15 -156.71 156.71 o -8 9 0 58.33 -276.89 307.70 o -7 9 0 971.74 1250.75 154.61 o -6 9 0 3741.10 3976.76 163.59 o -5 9 0 727.66 591.83 127.65 o -4 9 0 982.29 1142.35 126.95 o -3 9 0 141.37 0.00 281.10 o -2 9 0 15124.60 15499.56 460.56 o -1 9 0 663.79 570.24 119.60 o 0 9 0 3401.36 3392.09 95.05 o 1 9 0 648.61 623.80 119.25 o 2 9 0 2910.95 2856.58 134.65 o 3 9 0 39.06 0.00 280.16 o 4 9 0 1994.43 2085.75 141.19 o 5 9 0 2789.65 2652.61 150.64 o 6 9 0 8554.92 8444.17 229.64 o 7 9 0 826.58 822.28 158.69 o 8 9 0 2888.60 3814.80 193.11 o 9 9 0 1116.27 1242.47 175.03 o -8 10 0 19.92 -166.39 382.61 o -7 10 0 861.15 829.98 153.67 o -6 10 0 1024.25 1151.57 152.62 o -5 10 0 400.22 375.26 142.36 o -4 10 0 502.50 557.17 130.45 o -3 10 0 312.98 238.62 284.01 o -2 10 0 1.10 85.76 117.97 o -1 10 0 3203.48 3017.37 146.67 o 0 10 0 546.41 501.40 86.71 o 1 10 0 224.39 -145.74 291.36 o 2 10 0 1980.07 2013.41 141.42 o 3 10 0 1473.56 1283.07 136.29 o 4 10 0 7062.25 6880.36 245.27 o 5 10 0 746.66 802.10 142.36 o 6 10 0 64.75 198.48 340.25 o 7 10 0 496.63 45.27 346.79 o 8 10 0 199.54 167.56 167.56 o 9 10 0 77.80 -109.33 400.93 o -7 11 0 268.47 67.33 387.16 o -6 11 0 2465.33 2327.41 183.78 o -5 11 0 3113.39 3399.75 172.93 o -4 11 0 482.92 -13.19 317.38 o -3 11 0 1133.18 1270.82 141.19 o 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264.06 o 1 -11 1 134.27 0.00 131.15 o 2 -11 1 280.67 36.64 122.17 o 3 -11 1 134.10 -336.75 336.75 o 4 -11 1 606.36 494.86 133.72 o 5 -11 1 457.84 317.62 144.34 o 6 -11 1 192.97 -136.87 349.71 o 7 -11 1 345.88 370.94 151.69 o -8 -10 1 376.38 -17.74 407.35 o -7 -10 1 177.31 -112.72 338.15 o -6 -10 1 110.28 432.67 144.22 o -5 -10 1 2504.99 3112.12 158.23 o -4 -10 1 3635.91 3816.66 162.19 o -3 -10 1 1698.53 1734.41 137.81 o -2 -10 1 2665.08 2581.20 143.41 o -1 -10 1 325.23 -41.66 270.94 o 0 -10 1 1030.49 1137.75 88.56 o 1 -10 1 27.92 42.36 254.14 o 2 -10 1 890.51 885.88 118.79 o 3 -10 1 873.96 732.43 125.90 o 4 -10 1 935.24 1009.33 130.57 o 5 -10 1 2035.47 2157.51 155.07 o 6 -10 1 3518.51 3604.53 165.69 o 7 -10 1 28.15 276.54 322.64 o 8 -10 1 57.29 -116.22 332.20 o -9 -9 1 107.11 340.49 394.28 o -8 -9 1 1621.41 1812.71 179.58 o -7 -9 1 3819.26 4397.29 191.13 o -6 -9 1 124.29 -187.51 308.05 o -5 -9 1 1414.67 1217.26 141.77 o -4 -9 1 2509.01 2489.48 145.74 o -3 -9 1 604.82 687.98 123.22 o -2 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