#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218459.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_2218459_Fobs loop_ _publ_author_name 'Huang, Bei' 'Liu, Zhigang' 'Wang, Li' _publ_section_title ; Bis(diethylenetriamine)cadmium(II) diiodide ; _journal_coeditor_code LH2585 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m762 _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 100.204 _cell_angle_gamma 90.000 _cell_length_a 9.8842 _cell_length_b 15.1947 _cell_length_c 12.4209 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file lh2585Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 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 1 0 0 200.73 158.03 10.05 o 2 0 0 88583.31 83440.98 1309.34 o 3 0 0 805.29 826.42 29.69 o 4 0 0 29.52 24.83 8.39 o 5 0 0 26257.62 25784.14 308.92 o 6 0 0 8208.77 8132.92 116.70 o 7 0 0 31845.82 30615.87 372.60 o 8 0 0 1746.91 1681.02 70.02 o 9 0 0 2391.08 2348.66 89.21 o 10 0 0 170.86 136.59 42.13 o 11 0 0 21.06 0.00 41.53 o 12 0 0 90.67 38.53 48.58 o 1 1 0 6312.56 6547.16 98.20 o 2 1 0 48598.47 48360.58 459.08 o 3 1 0 10016.55 10289.84 177.24 o 4 1 0 39256.52 38451.70 426.36 o 5 1 0 11620.77 11401.46 105.79 o 6 1 0 2426.88 2245.85 70.98 o 7 1 0 47.11 34.85 21.38 o 8 1 0 875.05 830.32 29.15 o 9 1 0 1144.92 1141.26 45.31 o 10 1 0 69.00 80.77 28.31 o 11 1 0 901.66 899.73 47.56 o 12 1 0 178.13 182.66 39.30 o 0 2 0 3569.81 3694.09 51.57 o 1 2 0 3519.99 3510.00 39.45 o 2 2 0 10192.82 10379.33 104.91 o 3 2 0 20639.87 20389.17 247.75 o 4 2 0 10886.25 10109.96 719.04 o 5 2 0 6647.21 6473.40 66.92 o 6 2 0 2226.13 2101.27 49.47 o 7 2 0 5.74 14.66 20.69 o 8 2 0 2.64 0.00 14.96 o 9 2 0 0.12 0.00 20.68 o 10 2 0 741.24 697.86 48.28 o 11 2 0 227.78 197.80 35.68 o 12 2 0 97.26 126.41 58.25 o 1 3 0 94098.23 86634.98 697.87 o 2 3 0 24928.28 25389.08 266.67 o 3 3 0 28032.43 28338.18 273.37 o 4 3 0 18158.23 17846.95 258.14 o 5 3 0 839.17 808.44 23.00 o 6 3 0 15736.46 15325.63 189.57 o 7 3 0 1439.94 1431.48 36.11 o 8 3 0 2468.98 2280.34 58.37 o 9 3 0 301.81 311.52 33.84 o 10 3 0 478.10 489.74 88.68 o 11 3 0 39.92 81.57 32.88 o 12 3 0 88.38 34.31 34.18 o 0 4 0 169623.53 147245.00 2660.22 o 1 4 0 11848.56 11992.99 105.11 o 2 4 0 28383.71 28641.37 275.56 o 3 4 0 10072.75 9715.20 103.63 o 4 4 0 1358.11 1282.28 25.29 o 5 4 0 8263.02 8033.34 93.25 o 6 4 0 2983.11 3026.00 48.31 o 7 4 0 6170.03 5977.16 254.98 o 8 4 0 1987.01 1927.66 84.00 o 9 4 0 153.43 202.92 26.98 o 10 4 0 0.04 1.81 27.66 o 11 4 0 19.52 0.00 31.19 o 12 4 0 87.74 96.90 35.81 o 1 5 0 20195.56 20642.00 175.53 o 2 5 0 17238.63 17846.56 178.71 o 3 5 0 1217.90 1277.12 26.29 o 4 5 0 7117.37 7176.71 84.04 o 5 5 0 1660.16 1660.71 32.49 o 6 5 0 1728.94 1809.57 38.82 o 7 5 0 30.34 52.28 37.71 o 8 5 0 5379.13 5116.27 161.23 o 9 5 0 640.39 660.11 32.02 o 10 5 0 1144.87 1079.63 51.60 o 11 5 0 246.05 176.62 37.72 o 12 5 0 49.67 37.31 37.68 o 0 6 0 10907.94 10841.07 133.75 o 1 6 0 11407.29 11822.27 93.95 o 2 6 0 22110.00 22532.49 361.18 o 3 6 0 57511.14 56187.94 532.72 o 4 6 0 27817.83 28341.80 280.88 o 5 6 0 18130.38 17992.49 293.37 o 6 6 0 4299.30 4022.25 78.65 o 7 6 0 63.92 71.34 20.47 o 8 6 0 13.50 58.63 24.36 o 9 6 0 11.74 0.00 19.64 o 10 6 0 1634.42 1820.29 64.68 o 11 6 0 465.05 406.71 47.17 o 1 7 0 63858.18 62658.29 449.32 o 2 7 0 971.65 1065.83 17.63 o 3 7 0 3340.60 3197.74 48.60 o 4 7 0 1934.60 1973.02 54.55 o 5 7 0 5385.33 5385.72 128.20 o 6 7 0 8959.92 9018.79 267.10 o 7 7 0 5164.62 5169.44 98.88 o 8 7 0 2592.70 2512.19 67.90 o 9 7 0 39.33 12.68 21.99 o 10 7 0 76.01 85.16 51.24 o 11 7 0 296.82 244.79 42.27 o 0 8 0 7868.77 8005.68 122.04 o 1 8 0 8306.84 8392.17 73.62 o 2 8 0 854.01 843.39 16.67 o 3 8 0 8974.94 9091.38 107.29 o 4 8 0 77.53 52.63 16.29 o 5 8 0 193.01 207.52 31.27 o 6 8 0 47.55 61.46 21.47 o 7 8 0 2222.91 2155.54 61.80 o 8 8 0 850.64 794.22 43.43 o 9 8 0 1983.29 1978.29 135.01 o 10 8 0 279.74 327.53 34.77 o 11 8 0 441.96 448.91 51.69 o 1 9 0 7088.87 7283.82 113.88 o 2 9 0 2333.26 2241.07 40.79 o 3 9 0 7038.17 7061.54 90.98 o 4 9 0 3990.77 3827.31 71.68 o 5 9 0 3664.55 3584.86 224.00 o 6 9 0 1641.41 1605.58 51.85 o 7 9 0 476.65 460.59 40.78 o 8 9 0 1068.62 998.71 62.15 o 9 9 0 9.49 8.06 28.96 o 10 9 0 638.53 643.50 39.77 o 11 9 0 54.58 68.91 42.88 o 0 10 0 8617.34 8302.79 126.80 o 1 10 0 1368.60 1416.49 29.96 o 2 10 0 6041.63 5864.84 112.51 o 3 10 0 9006.45 8845.27 110.80 o 4 10 0 1802.96 1724.63 40.35 o 5 10 0 4982.39 4995.00 308.33 o 6 10 0 33.91 20.33 22.60 o 7 10 0 198.37 211.56 32.17 o 8 10 0 71.96 39.13 28.90 o 9 10 0 3.38 0.00 30.91 o 10 10 0 96.68 91.43 36.46 o 1 11 0 5557.72 5438.28 68.48 o 2 11 0 129.82 110.41 15.93 o 3 11 0 1236.70 1326.64 47.63 o 4 11 0 84.86 80.53 17.34 o 5 11 0 5954.62 5888.50 173.54 o 6 11 0 562.00 494.43 35.46 o 7 11 0 2511.55 2415.01 97.23 o 8 11 0 14.61 0.00 27.70 o 9 11 0 57.79 48.57 32.68 o 10 11 0 513.87 475.51 46.96 o 0 12 0 12923.06 12517.44 184.94 o 1 12 0 599.99 652.42 25.21 o 2 12 0 4597.17 4483.59 89.46 o 3 12 0 1369.89 1444.54 40.11 o 4 12 0 362.30 372.01 37.03 o 5 12 0 70.43 54.28 24.48 o 6 12 0 1.02 0.00 26.54 o 7 12 0 3224.24 3188.54 161.25 o 8 12 0 130.44 95.40 32.32 o 9 12 0 1823.71 1800.42 69.40 o 1 13 0 46.74 33.84 16.47 o 2 13 0 5382.73 5065.07 95.15 o 3 13 0 1330.92 1253.63 39.80 o 4 13 0 4573.79 4303.53 193.11 o 5 13 0 1790.22 1753.94 66.72 o 6 13 0 159.88 137.72 42.96 o 7 13 0 99.21 116.50 33.43 o 8 13 0 108.57 120.05 37.08 o 9 13 0 150.67 190.87 41.53 o 0 14 0 2370.28 2333.96 65.87 o 1 14 0 31.73 5.11 16.51 o 2 14 0 158.79 130.10 20.48 o 3 14 0 57.95 62.97 21.86 o 4 14 0 1230.25 1280.26 54.00 o 5 14 0 50.13 26.67 29.59 o 6 14 0 2061.45 2114.37 70.67 o 7 14 0 12.77 8.24 31.75 o 8 14 0 229.87 233.46 42.22 o 1 15 0 847.92 739.96 30.37 o 2 15 0 350.67 430.24 26.94 o 3 15 0 632.82 633.05 42.99 o 4 15 0 57.70 72.82 32.35 o 5 15 0 515.96 459.84 44.75 o 6 15 0 328.55 410.15 46.27 o 7 15 0 440.93 483.57 64.92 o 0 16 0 557.15 435.12 39.27 o 1 16 0 25.55 0.00 19.94 o 2 16 0 243.06 197.45 25.75 o 3 16 0 10.87 0.00 31.04 o 4 16 0 133.03 81.47 33.22 o 5 16 0 47.52 39.12 40.18 o 6 16 0 36.88 0.83 33.94 o 7 16 0 138.33 76.40 40.02 o 1 17 0 114.03 139.52 25.45 o 2 17 0 609.82 562.73 31.39 o 3 17 0 39.28 50.24 34.29 o 4 17 0 303.14 272.66 43.81 o 5 17 0 20.75 27.23 40.26 o 0 18 0 149.36 142.28 40.00 o 1 18 0 17.44 0.54 24.45 o 2 18 0 32.42 1.73 28.52 o 3 18 0 143.37 140.86 41.26 o 4 18 0 756.62 758.90 53.39 o 1 19 0 394.44 367.08 34.49 o 2 19 0 257.29 308.51 39.49 o -12 1 1 1316.24 1257.68 56.73 o -11 1 1 437.63 344.76 40.70 o -10 1 1 5913.16 5762.13 154.88 o -9 1 1 41.25 0.00 27.59 o -8 1 1 5464.13 5307.56 66.20 o -7 1 1 2657.00 2436.71 39.62 o -6 1 1 3153.73 3183.86 42.58 o -5 1 1 33085.48 32989.87 446.68 o -4 1 1 794.79 771.95 18.35 o -3 1 1 52825.09 52562.78 460.49 o -2 1 1 1971.06 2162.74 33.15 o -1 1 1 31201.09 29849.31 667.81 o 0 1 1 0.07 52.93 5.55 o 1 1 1 3597.64 3329.06 93.93 o 2 1 1 6695.36 7007.42 89.05 o 3 1 1 5150.17 5344.84 51.61 o 4 1 1 985.59 960.33 32.20 o 5 1 1 939.36 999.42 20.00 o 6 1 1 1906.14 1883.42 30.60 o 7 1 1 9281.50 9079.50 109.12 o 8 1 1 898.33 838.92 37.69 o 9 1 1 4396.07 4057.63 87.33 o 10 1 1 639.71 507.95 38.04 o 11 1 1 24.84 0.00 31.29 o 12 1 1 652.08 631.22 46.11 o -12 2 1 1168.51 1119.99 55.31 o -11 2 1 999.84 1019.85 49.78 o -10 2 1 110.13 86.51 29.75 o -9 2 1 3020.96 3004.38 57.78 o -8 2 1 8924.17 8661.54 159.92 o -7 2 1 24317.28 23988.79 225.82 o -6 2 1 25746.87 25954.13 251.51 o -5 2 1 13852.26 13596.78 123.78 o -4 2 1 11715.29 12375.76 185.94 o -3 2 1 6337.04 6140.96 68.56 o -2 2 1 15794.10 15725.67 260.29 o -1 2 1 31301.76 31962.97 382.15 o 0 2 1 12023.13 11806.76 98.91 o 1 2 1 23077.69 23455.24 371.45 o 2 2 1 396.94 417.18 14.14 o 3 2 1 8503.33 9531.98 99.34 o 4 2 1 5431.18 5637.47 64.98 o 5 2 1 27888.83 28216.87 308.06 o 6 2 1 1569.35 1548.69 27.69 o 7 2 1 433.13 345.95 21.51 o 8 2 1 362.31 319.89 30.72 o 9 2 1 3269.73 3090.86 151.50 o 10 2 1 548.24 487.18 37.18 o 11 2 1 3657.30 3472.84 123.69 o 12 2 1 248.54 219.90 40.60 o -12 3 1 287.07 258.10 41.87 o -11 3 1 19.85 0.00 30.27 o -10 3 1 1947.86 1872.46 60.45 o -9 3 1 637.37 618.34 36.68 o -8 3 1 242.90 228.20 40.78 o -7 3 1 1434.72 1361.19 30.02 o -6 3 1 6181.02 5917.14 104.52 o -5 3 1 6000.79 5806.42 131.80 o -4 3 1 17108.01 17508.60 177.20 o -3 3 1 31864.87 32726.20 468.38 o -2 3 1 210.29 242.66 9.76 o -1 3 1 1502.53 1641.92 18.90 o 0 3 1 21347.01 21417.30 157.68 o 1 3 1 30283.75 31583.60 302.08 o 2 3 1 6382.11 6367.92 68.81 o 3 3 1 38124.12 38427.05 376.64 o 4 3 1 3950.12 4056.03 69.57 o 5 3 1 39.06 28.07 21.81 o 6 3 1 858.52 827.47 26.46 o 7 3 1 6959.73 6822.35 304.13 o 8 3 1 313.42 320.76 25.29 o 9 3 1 3262.14 3012.09 123.24 o 10 3 1 584.33 556.27 40.38 o 11 3 1 0.26 0.00 30.76 o 12 3 1 33.90 26.84 36.20 o -12 4 1 7.50 2.76 34.25 o -11 4 1 3412.45 3584.85 221.82 o -10 4 1 414.49 428.74 39.82 o -9 4 1 6604.98 6350.56 188.99 o -8 4 1 187.36 162.15 21.24 o -7 4 1 535.85 561.20 21.02 o -6 4 1 2417.09 2507.61 49.65 o -5 4 1 2754.37 2733.90 43.64 o -4 4 1 43193.77 43210.90 543.87 o -3 4 1 38.73 38.72 9.92 o -2 4 1 74435.23 72753.34 679.88 o -1 4 1 10937.21 11117.09 117.83 o 0 4 1 39.46 58.69 10.02 o 1 4 1 13727.73 14638.96 122.45 o 2 4 1 8530.50 8996.41 95.17 o 3 4 1 656.17 619.26 37.89 o 4 4 1 31.18 85.50 16.65 o 5 4 1 9112.56 9053.67 185.31 o 6 4 1 3559.51 3641.91 70.52 o 7 4 1 2751.26 2585.87 49.93 o 8 4 1 8668.99 8416.11 303.29 o 9 4 1 444.17 405.55 35.37 o 10 4 1 479.39 481.50 70.99 o 11 4 1 210.23 182.32 36.95 o -12 5 1 374.07 343.08 46.16 o -11 5 1 257.58 226.99 50.30 o -10 5 1 2368.78 2468.31 62.44 o -9 5 1 1057.65 1159.10 38.97 o -8 5 1 6086.75 5935.15 146.11 o -7 5 1 10316.46 10296.73 544.70 o -6 5 1 14103.37 14264.21 395.84 o -5 5 1 20624.88 21424.39 219.15 o -4 5 1 175.68 191.36 13.85 o -3 5 1 6945.00 7536.27 86.29 o -2 5 1 6982.35 6780.53 66.92 o -1 5 1 813.28 783.96 21.98 o 0 5 1 28813.09 27968.53 205.11 o 1 5 1 2018.34 2018.53 25.08 o 2 5 1 3438.48 3129.65 42.00 o 3 5 1 7321.80 7238.20 81.85 o 4 5 1 7444.97 7659.13 87.37 o 5 5 1 3461.59 3467.67 49.56 o 6 5 1 4111.79 3762.95 73.56 o 7 5 1 750.80 773.86 37.08 o 8 5 1 402.05 428.49 37.53 o 9 5 1 698.36 744.47 90.78 o 10 5 1 3277.36 3365.88 87.56 o 11 5 1 314.79 331.63 43.34 o -11 6 1 338.60 398.46 45.53 o -10 6 1 2.42 0.00 23.13 o -9 6 1 998.91 966.62 37.19 o -8 6 1 17.15 0.00 21.32 o -7 6 1 548.29 588.95 35.01 o -6 6 1 2676.85 2635.91 56.65 o -5 6 1 1816.31 1626.39 56.92 o -4 6 1 5194.29 5280.87 151.99 o -3 6 1 6844.20 6724.37 81.10 o -2 6 1 12.09 1.29 6.29 o -1 6 1 914.61 1015.28 19.48 o 0 6 1 10372.20 10168.12 82.93 o 1 6 1 1646.26 1722.24 21.89 o 2 6 1 15782.42 15769.22 187.68 o 3 6 1 1256.30 1255.14 25.93 o 4 6 1 1671.99 1575.72 30.24 o 5 6 1 3958.24 3861.18 81.56 o 6 6 1 533.03 541.55 29.91 o 7 6 1 1530.01 1454.07 79.99 o 8 6 1 1259.68 1264.93 48.13 o 9 6 1 58.21 85.16 23.30 o 10 6 1 319.18 320.52 41.96 o 11 6 1 52.76 0.00 34.40 o -11 7 1 31.04 59.69 38.91 o -10 7 1 315.79 355.45 34.54 o -9 7 1 75.83 65.58 23.32 o -8 7 1 1866.37 1960.74 59.81 o -7 7 1 1641.75 1743.98 63.35 o -6 7 1 6093.27 6086.51 83.47 o -5 7 1 1303.71 1329.93 31.99 o -4 7 1 6442.10 6529.73 83.04 o -3 7 1 1395.45 1433.94 30.53 o -2 7 1 977.06 978.55 24.65 o -1 7 1 13591.21 13951.95 127.52 o 0 7 1 1739.89 1926.39 70.36 o 1 7 1 23611.67 24780.48 186.45 o 2 7 1 253.67 258.86 10.43 o 3 7 1 10862.01 11029.80 168.67 o 4 7 1 1049.24 982.61 26.78 o 5 7 1 1974.22 1889.89 52.48 o 6 7 1 1365.10 1302.18 75.42 o 7 7 1 37.56 42.30 22.80 o 8 7 1 1602.23 1555.92 77.14 o 9 7 1 36.38 0.05 21.86 o 10 7 1 979.28 1035.95 54.52 o 11 7 1 5.32 28.70 36.07 o -11 8 1 2181.04 2567.60 105.25 o -10 8 1 135.77 111.70 28.47 o -9 8 1 4866.40 5152.62 109.82 o -8 8 1 31.81 33.07 25.47 o -7 8 1 1002.30 1006.69 43.82 o -6 8 1 3391.92 3418.47 75.37 o -5 8 1 742.41 728.39 26.08 o -4 8 1 22414.53 23192.00 631.79 o -3 8 1 589.48 573.68 21.82 o -2 8 1 24485.13 25000.00 218.10 o -1 8 1 120.46 129.84 11.63 o 0 8 1 3.73 0.00 7.03 o 1 8 1 3395.69 3319.76 37.27 o 2 8 1 7332.83 7357.25 153.32 o 3 8 1 43.25 44.88 9.80 o 4 8 1 50.15 50.06 11.96 o 5 8 1 2370.97 2350.45 95.06 o 6 8 1 2612.67 2643.85 86.81 o 7 8 1 230.28 213.18 29.26 o 8 8 1 5742.41 6019.46 256.91 o 9 8 1 241.18 230.18 36.06 o 10 8 1 483.70 545.18 68.22 o 11 8 1 306.08 323.32 48.23 o -11 9 1 27.57 19.16 31.83 o -10 9 1 0.27 24.97 27.24 o -9 9 1 1327.65 1488.50 59.12 o -8 9 1 824.22 866.89 45.47 o -7 9 1 5283.96 5295.25 150.68 o -6 9 1 3447.76 3648.50 80.49 o -5 9 1 2004.61 2039.32 43.55 o -4 9 1 483.82 428.63 22.32 o -3 9 1 3600.58 3383.66 55.52 o -2 9 1 16209.12 15932.90 149.17 o -1 9 1 6930.07 6726.84 74.75 o 0 9 1 25064.11 24698.27 190.96 o 1 9 1 1560.32 1608.84 28.03 o 2 9 1 452.39 438.36 14.27 o 3 9 1 314.92 336.19 14.82 o 4 9 1 14043.96 14234.32 199.20 o 5 9 1 30.01 22.80 19.18 o 6 9 1 10227.75 9860.49 365.16 o 7 9 1 44.18 14.00 23.63 o 8 9 1 340.11 345.08 36.67 o 9 9 1 66.05 48.35 30.56 o 10 9 1 589.24 656.84 50.60 o -10 10 1 120.34 153.26 41.98 o -9 10 1 17.58 7.69 29.97 o -8 10 1 1033.96 1095.28 51.09 o -7 10 1 2504.58 2405.71 87.18 o -6 10 1 291.44 343.77 33.16 o -5 10 1 7887.49 7604.13 127.23 o -4 10 1 71.77 79.39 15.69 o -3 10 1 5217.27 5316.64 67.04 o -2 10 1 17.73 7.59 10.17 o -1 10 1 141.56 104.75 13.47 o 0 10 1 10994.32 11193.74 138.66 o 1 10 1 2731.97 2674.60 42.43 o 2 10 1 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