#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/70/2217070.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_2217070_Fobs loop_ _publ_author_name 'Hahn, Thomas' 'Frank, Walter' _publ_section_title ; The inorganic--organic hybrid material triethylenetetrammonium hexachloridorhodate(III) chloride ; _journal_coeditor_code GK2126 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m257 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.602 _cell_angle_gamma 90.000 _cell_length_a 16.8062 _cell_length_b 8.7803 _cell_length_c 12.3114 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.8112 _[local]_cod_data_source_file gk2126Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title HahnFrank1 _shelx_refln_list_code 4 _shelx_f_calc_maximum 304.43 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 140.06 393.56 40.76 o 6 0 0 1666.49 1964.35 133.82 o 8 0 0 11340.42 12129.41 1095.61 o 10 0 0 52.00 57.95 32.92 o 12 0 0 4186.74 4304.12 389.82 o 14 0 0 2880.19 2959.82 178.91 o 1 1 0 30.34 52.66 23.18 o 3 1 0 158.43 392.55 44.75 o 5 1 0 43737.05 50388.03 1661.06 o 7 1 0 17059.64 17395.15 1176.11 o 9 1 0 4162.18 3897.28 330.05 o 11 1 0 15901.05 16292.83 1237.87 o 13 1 0 2427.12 2522.33 226.88 o 15 1 0 795.83 774.49 65.43 o 17 1 0 11.31 6.43 51.22 o 0 2 0 8807.83 10737.62 647.73 o 2 2 0 8019.83 9503.91 258.81 o 4 2 0 49437.44 54303.88 1217.92 o 6 2 0 26748.45 27919.63 801.16 o 8 2 0 17328.55 16487.71 1208.01 o 10 2 0 4271.83 4137.75 319.53 o 12 2 0 11358.43 11002.73 889.92 o 14 2 0 950.44 1010.11 85.73 o 16 2 0 2838.63 3156.64 324.89 o 18 2 0 1669.75 1783.81 134.19 o 1 3 0 253.51 358.96 18.43 o 3 3 0 7123.13 7364.10 226.30 o 5 3 0 118.95 147.13 18.42 o 7 3 0 3896.84 3814.98 111.98 o 9 3 0 85.25 121.28 22.86 o 11 3 0 165.68 160.88 27.09 o 13 3 0 650.93 662.95 72.80 o 15 3 0 627.24 688.05 68.47 o 17 3 0 2288.66 2732.80 263.43 o 0 4 0 1666.26 1581.59 82.78 o 2 4 0 9197.08 9622.42 290.61 o 4 4 0 24950.40 25294.53 703.23 o 6 4 0 2825.03 2780.59 68.29 o 8 4 0 18783.46 18699.70 719.28 o 10 4 0 16464.94 15004.09 679.16 o 12 4 0 12830.91 11784.68 1305.30 o 14 4 0 3991.94 4006.29 521.47 o 16 4 0 2236.43 2257.66 249.44 o 18 4 0 282.14 284.62 57.84 o 1 5 0 40.62 82.40 17.82 o 3 5 0 3089.44 2925.89 72.34 o 5 5 0 4597.98 4422.45 155.82 o 7 5 0 67.12 75.52 18.66 o 9 5 0 25.21 25.19 18.72 o 11 5 0 2376.72 2170.56 106.38 o 13 5 0 1384.73 1464.57 149.77 o 15 5 0 340.82 337.96 41.72 o 17 5 0 61.89 68.07 49.24 o 0 6 0 12809.38 12627.09 595.51 o 2 6 0 4825.06 4736.90 151.99 o 4 6 0 2881.72 2882.39 73.63 o 6 6 0 2543.24 2692.93 74.85 o 8 6 0 21864.65 20663.21 736.14 o 10 6 0 13267.52 11750.69 545.94 o 12 6 0 3959.47 3883.06 260.10 o 14 6 0 3872.98 3714.78 462.85 o 16 6 0 4438.51 4181.58 654.31 o 1 7 0 414.62 434.02 20.50 o 3 7 0 45.78 53.04 17.91 o 5 7 0 665.64 650.00 19.45 o 7 7 0 171.55 184.28 20.65 o 9 7 0 1929.23 1854.18 98.16 o 11 7 0 0.10 7.08 24.76 o 13 7 0 0.05 4.19 31.19 o 0 8 0 4995.19 4868.22 367.53 o 2 8 0 4165.84 4500.37 86.54 o 4 8 0 936.53 984.22 27.34 o 6 8 0 12872.86 13277.72 526.51 o 8 8 0 9098.47 8934.67 360.33 o 10 8 0 5169.91 5009.86 260.74 o 12 8 0 567.38 457.62 39.88 o 1 9 0 5686.95 5854.67 242.35 o 3 9 0 3866.61 4376.05 127.42 o 5 9 0 2529.18 2644.24 123.34 o 7 9 0 344.43 292.73 26.74 o 9 9 0 153.75 123.08 30.62 o 0 10 0 9134.55 9444.50 396.62 o 2 10 0 9650.67 9779.72 521.91 o 4 10 0 5419.52 5828.49 240.54 o 6 10 0 1380.25 1350.76 58.59 o -19 1 1 7599.26 9321.65 516.66 o -17 1 1 7929.90 8167.67 748.96 o -15 1 1 23587.49 24290.15 1739.90 o -13 1 1 3413.90 3487.67 208.60 o -11 1 1 8724.21 9412.26 314.87 o -9 1 1 3633.68 3592.64 146.67 o -7 1 1 6121.36 5606.08 252.61 o -5 1 1 2074.64 2479.34 91.18 o -1 1 1 50823.65 61138.89 2335.51 o 3 1 1 31399.43 36467.23 1292.99 o 5 1 1 34758.37 40349.03 1919.15 o 7 1 1 10210.59 10897.94 613.07 o 9 1 1 18964.82 18179.57 1677.07 o 11 1 1 8.71 34.13 33.98 o 13 1 1 2629.29 2571.38 248.61 o 15 1 1 6045.36 6631.49 516.77 o 17 1 1 6873.52 6661.90 221.46 o -18 2 1 316.32 272.55 43.03 o -16 2 1 480.65 443.96 42.38 o -14 2 1 762.59 840.18 89.02 o -12 2 1 13051.79 13034.87 1021.73 o -10 2 1 10790.11 10250.61 791.25 o -8 2 1 21.11 31.08 18.57 o -6 2 1 31918.57 33767.05 1385.71 o -4 2 1 4015.57 4992.26 184.41 o -2 2 1 115.95 220.10 19.66 o 0 2 1 5086.95 5725.01 178.19 o 2 2 1 7458.58 8920.72 310.12 o 4 2 1 25151.15 27910.60 1067.57 o 6 2 1 7417.20 7717.41 297.28 o 8 2 1 1114.14 1061.52 74.40 o 10 2 1 4164.96 3898.65 352.52 o 12 2 1 18.00 12.81 30.97 o 14 2 1 178.22 148.46 34.04 o 16 2 1 36.16 34.80 50.62 o 18 2 1 3279.75 3599.77 262.26 o -19 3 1 1117.15 1116.29 104.29 o -17 3 1 235.65 261.65 40.20 o -15 3 1 1094.79 1035.72 93.46 o -13 3 1 13867.14 13357.23 1353.27 o -11 3 1 21295.80 20523.12 1424.25 o -9 3 1 5073.18 5188.28 201.16 o -7 3 1 29460.28 28349.21 1073.38 o -5 3 1 46480.46 48494.66 1613.31 o -3 3 1 16988.37 17890.50 498.67 o -1 3 1 7162.34 8355.64 262.50 o 1 3 1 8685.26 9393.90 180.87 o 3 3 1 20091.27 20568.72 787.20 o 5 3 1 78906.81 86497.67 2836.32 o 7 3 1 6540.59 5889.96 230.68 o 9 3 1 6854.83 6884.50 454.21 o 11 3 1 4413.07 4404.71 475.14 o 13 3 1 13219.24 12640.31 1377.34 o 15 3 1 73.59 80.42 38.44 o 17 3 1 2583.98 2612.50 264.62 o -18 4 1 428.47 519.83 57.96 o -16 4 1 1013.80 1095.92 100.33 o -14 4 1 543.50 507.25 36.13 o -12 4 1 38.94 23.71 28.10 o -10 4 1 1984.63 1856.39 58.41 o -8 4 1 12527.97 12770.83 436.86 o -6 4 1 2589.79 2451.36 78.69 o -4 4 1 567.78 608.56 18.12 o -2 4 1 12144.69 12802.83 296.58 o 0 4 1 3487.97 3723.12 139.64 o 2 4 1 3423.08 3228.17 112.83 o 4 4 1 18.71 29.15 14.73 o 6 4 1 104.15 120.52 16.43 o 8 4 1 8480.29 8188.44 406.74 o 10 4 1 8468.86 8098.09 673.45 o 12 4 1 271.97 238.88 27.94 o 14 4 1 4375.65 4285.74 568.27 o 16 4 1 2053.83 2142.42 244.93 o -17 5 1 1841.65 1776.45 183.25 o -15 5 1 2122.58 1990.21 236.40 o -13 5 1 1928.77 1830.77 123.89 o -11 5 1 8716.04 8211.79 275.17 o -9 5 1 529.84 560.42 27.46 o -7 5 1 17078.77 16589.63 486.67 o -5 5 1 33347.07 33262.51 1370.84 o -3 5 1 34424.32 33372.58 606.08 o -1 5 1 19617.76 20001.46 531.04 o 1 5 1 8548.88 8679.23 256.18 o 3 5 1 726.06 704.03 17.65 o 5 5 1 127.49 106.32 18.55 o 7 5 1 4524.72 4444.84 183.31 o 9 5 1 6016.95 5517.68 287.96 o 11 5 1 19928.85 19015.15 1134.40 o 13 5 1 21912.37 21297.68 2781.93 o 15 5 1 7426.03 7124.15 1054.92 o -16 6 1 650.16 785.09 116.62 o -14 6 1 381.94 415.78 58.67 o -12 6 1 235.61 227.04 26.71 o -10 6 1 2023.86 1858.91 93.95 o -8 6 1 45.12 58.05 18.95 o -6 6 1 486.53 503.19 19.72 o -4 6 1 34.46 30.08 17.60 o -2 6 1 1115.01 1187.30 32.11 o 0 6 1 12459.45 12231.08 368.99 o 2 6 1 2330.44 2315.23 70.18 o 4 6 1 1042.38 974.48 30.46 o 6 6 1 6609.67 6428.48 198.99 o 8 6 1 514.38 480.06 20.87 o 10 6 1 3721.26 3441.19 168.63 o 12 6 1 70.54 44.45 33.68 o 14 6 1 296.01 340.19 48.37 o -15 7 1 686.65 623.01 111.86 o -13 7 1 1151.30 1099.38 43.21 o -11 7 1 6103.18 5545.45 271.78 o -9 7 1 19572.52 18213.12 825.90 o -7 7 1 10975.10 10647.01 361.23 o -5 7 1 2620.88 2738.05 84.92 o -3 7 1 3105.54 3103.99 113.10 o -1 7 1 7462.15 7136.40 338.71 o 1 7 1 3252.56 3157.89 125.31 o 3 7 1 1405.95 1446.09 45.06 o 5 7 1 7749.29 7808.47 276.34 o 7 7 1 15825.24 15419.57 477.38 o 9 7 1 8932.72 8803.60 467.75 o 11 7 1 974.41 877.32 111.55 o 13 7 1 1045.20 1032.37 64.43 o -12 8 1 6.16 8.95 31.59 o -10 8 1 329.95 286.31 25.33 o -8 8 1 232.59 209.43 24.49 o -6 8 1 374.53 368.69 23.03 o -4 8 1 7550.35 7458.05 256.13 o -2 8 1 2719.71 2751.84 95.49 o 0 8 1 910.18 920.87 35.01 o 2 8 1 3170.12 3232.52 97.13 o 4 8 1 91.67 74.51 18.69 o 6 8 1 366.46 337.63 24.47 o 8 8 1 192.57 222.96 26.07 o 10 8 1 3396.57 3146.12 231.49 o 12 8 1 641.19 576.42 82.04 o -11 9 1 597.45 415.63 32.47 o -9 9 1 1135.06 1079.54 42.34 o -7 9 1 221.92 193.87 25.19 o -5 9 1 4159.76 4380.81 133.97 o -3 9 1 5473.15 5817.29 252.01 o -1 9 1 3420.22 3807.72 149.87 o 1 9 1 2717.58 2824.29 101.57 o 3 9 1 16634.06 16953.83 867.18 o 5 9 1 8291.48 8538.09 331.83 o 7 9 1 1335.86 1253.55 42.52 o 9 9 1 531.82 520.35 35.13 o -6 10 1 14.24 3.83 28.09 o -4 10 1 614.01 649.87 26.68 o -2 10 1 61.30 37.14 23.15 o 0 10 1 0.06 10.26 22.13 o 2 10 1 92.32 73.35 28.32 o 4 10 1 21.48 24.84 29.13 o 6 10 1 125.71 89.48 28.41 o -18 0 2 23481.16 28482.99 1455.74 o -16 0 2 15466.94 17513.39 897.97 o -14 0 2 6547.79 6867.24 303.39 o -12 0 2 2863.31 3082.63 105.03 o -10 0 2 20273.42 17674.51 174.75 o -8 0 2 8297.97 7384.41 60.95 o -6 0 2 17602.17 15829.64 178.29 o -4 0 2 6000.24 6515.88 64.03 o -2 0 2 12162.39 17304.83 306.37 o 0 0 2 54265.20 69262.97 428.15 o 2 0 2 23678.62 29442.03 615.15 o 4 0 2 599.92 571.13 31.69 o 6 0 2 58962.30 65648.09 937.60 o 8 0 2 28278.55 29298.86 840.74 o 10 0 2 17667.14 16503.88 801.47 o 12 0 2 2458.77 2343.84 80.19 o -19 1 2 11.32 10.69 49.26 o -17 1 2 61.89 47.30 42.24 o -15 1 2 0.64 11.45 27.71 o -13 1 2 1168.37 1208.43 42.27 o -11 1 2 8498.68 8102.55 250.13 o -9 1 2 2593.75 2463.18 65.51 o -7 1 2 3150.13 3017.50 65.64 o -5 1 2 1506.85 1544.51 38.45 o -3 1 2 4346.60 5643.91 206.14 o -1 1 2 871.02 1035.27 51.73 o 1 1 2 7349.19 7585.38 389.91 o 3 1 2 3389.94 3920.54 144.68 o 5 1 2 18.30 30.58 17.81 o 7 1 2 1524.17 1455.04 66.16 o 9 1 2 1965.96 2005.78 144.63 o 11 1 2 344.05 313.45 32.47 o 13 1 2 6635.77 6315.76 576.03 o 15 1 2 825.22 859.77 61.78 o -18 2 2 2245.62 2462.52 208.34 o -16 2 2 2274.27 2546.62 190.30 o -14 2 2 16785.92 16685.99 1008.65 o -12 2 2 13707.79 14421.10 850.08 o -10 2 2 35374.40 34823.44 1921.23 o -8 2 2 6401.73 6333.76 273.44 o -6 2 2 19662.49 20291.65 864.78 o -4 2 2 4216.99 4977.97 233.34 o -2 2 2 11690.42 12454.95 688.98 o 0 2 2 12981.84 13178.22 657.29 o 2 2 2 92676.05 111742.45 8281.66 o 4 2 2 27892.93 30202.92 1320.16 o 6 2 2 34656.03 36879.59 1215.62 o 8 2 2 5192.91 5502.99 389.51 o 10 2 2 7731.86 7948.85 691.32 o 12 2 2 872.73 861.58 86.54 o 14 2 2 2049.78 1946.56 173.85 o 16 2 2 1546.95 1605.45 116.10 o 18 2 2 6904.22 7031.09 234.04 o -19 3 2 108.46 82.36 49.24 o -17 3 2 2995.25 3230.85 229.11 o -15 3 2 2513.64 2521.95 221.71 o -13 3 2 196.67 177.05 24.30 o -11 3 2 9633.85 9577.93 569.40 o -9 3 2 2171.83 2340.63 121.96 o -7 3 2 2694.07 2523.94 102.75 o -5 3 2 8049.96 7979.80 312.08 o -3 3 2 209.05 174.58 14.87 o -1 3 2 28015.64 30233.14 1503.85 o 1 3 2 16320.67 17015.99 580.10 o 3 3 2 17438.24 18250.95 669.22 o 5 3 2 4895.06 4632.75 163.70 o 7 3 2 6458.53 6323.50 234.05 o 9 3 2 2820.55 2961.07 241.89 o 11 3 2 184.31 182.58 30.46 o 13 3 2 2592.02 2427.60 244.27 o 15 3 2 1120.24 1150.24 143.42 o 17 3 2 1368.00 1537.06 141.96 o -18 4 2 940.36 871.29 97.61 o -16 4 2 1080.10 1270.59 118.25 o -14 4 2 9001.74 8569.81 622.55 o -12 4 2 214.50 241.02 22.39 o -10 4 2 430.54 391.63 19.46 o -8 4 2 11483.83 11490.97 435.16 o -6 4 2 58295.71 54617.37 2052.72 o -4 4 2 35624.77 36163.94 1329.54 o -2 4 2 20765.49 21118.47 551.10 o 0 4 2 976.69 1017.98 34.08 o 2 4 2 31752.75 32711.27 1263.65 o 4 4 2 11631.33 10960.58 386.45 o 6 4 2 36.95 46.09 17.80 o 8 4 2 129.24 143.66 23.62 o 10 4 2 21700.69 21415.80 1726.61 o 12 4 2 15378.85 14680.62 1383.55 o 14 4 2 6908.92 6775.24 813.79 o 16 4 2 1891.72 1934.29 272.95 o -17 5 2 81.87 77.27 48.52 o -15 5 2 2117.29 2264.81 209.29 o -13 5 2 2670.52 2449.58 115.28 o -11 5 2 1488.87 1377.57 62.13 o -9 5 2 530.19 498.55 21.28 o -7 5 2 10108.44 10174.71 383.99 o -5 5 2 1641.10 1610.32 60.90 o -3 5 2 2809.65 2618.29 79.27 o -1 5 2 798.06 795.61 40.64 o 1 5 2 8114.92 7282.68 382.90 o 3 5 2 328.64 307.00 18.26 o 5 5 2 1845.61 1793.20 80.83 o 7 5 2 760.61 715.30 29.41 o 9 5 2 6759.63 6182.95 295.27 o 11 5 2 24.21 18.83 30.83 o 13 5 2 1236.46 1394.22 211.13 o 15 5 2 1277.15 1209.84 208.55 o -16 6 2 2983.04 2987.00 352.96 o -14 6 2 3.39 23.23 31.35 o -12 6 2 9.18 25.61 23.08 o -10 6 2 6191.74 5964.65 288.97 o -8 6 2 14999.39 14097.75 546.71 o -6 6 2 5808.72 5559.41 198.77 o -4 6 2 17457.91 17316.09 724.33 o -2 6 2 39140.46 39230.26 1390.00 o 0 6 2 20630.76 19848.81 804.46 o 2 6 2 225.99 282.77 19.07 o 4 6 2 320.43 367.25 18.56 o 6 6 2 1699.63 1698.45 75.55 o 8 6 2 9998.75 9416.88 387.97 o 10 6 2 8395.09 7950.96 559.43 o 12 6 2 2620.27 2875.52 322.72 o 14 6 2 7383.48 7244.60 1069.46 o -15 7 2 2175.93 2289.28 143.51 o -13 7 2 269.60 257.46 27.25 o -11 7 2 31.97 23.13 24.60 o -9 7 2 8713.62 8219.43 385.44 o -7 7 2 3068.83 2843.83 112.41 o -5 7 2 4600.33 4255.23 163.85 o -3 7 2 10105.55 10108.22 357.19 o -1 7 2 2246.68 2216.70 98.25 o 1 7 2 3828.49 3617.19 162.94 o 3 7 2 119.58 123.95 17.49 o 5 7 2 1465.68 1403.56 55.53 o 7 7 2 5968.77 5752.87 268.97 o 9 7 2 2194.93 2240.22 112.89 o 11 7 2 2254.86 2265.58 238.89 o 13 7 2 185.89 154.45 37.12 o -12 8 2 5606.22 5532.96 542.15 o -10 8 2 8014.68 7471.78 411.97 o -8 8 2 4982.17 5233.23 193.18 o -6 8 2 3430.90 3328.85 156.07 o -4 8 2 295.89 339.52 20.98 o -2 8 2 368.51 405.57 22.86 o 0 8 2 5996.07 6222.04 247.12 o 2 8 2 13595.63 13212.43 596.38 o 4 8 2 11072.45 11233.13 554.62 o 6 8 2 7548.61 7878.41 370.36 o 8 8 2 3034.86 3029.78 146.40 o 10 8 2 250.25 182.10 28.72 o 12 8 2 1674.72 1682.50 79.89 o -11 9 2 70.12 35.52 32.75 o -9 9 2 19.72 8.95 23.56 o -7 9 2 48.08 27.83 21.83 o -5 9 2 3.83 13.22 23.29 o -3 9 2 387.63 408.36 26.18 o -1 9 2 225.14 212.01 24.44 o 1 9 2 263.53 245.92 22.51 o 3 9 2 4.35 18.31 22.31 o 5 9 2 2244.15 2257.75 109.97 o 7 9 2 0.64 11.31 25.18 o 9 9 2 19.59 10.49 29.45 o -6 10 2 3152.14 3078.01 133.55 o -4 10 2 4946.56 5504.17 265.19 o -2 10 2 80.69 69.61 21.64 o 0 10 2 3615.18 3705.14 149.79 o 2 10 2 3129.36 3516.75 140.89 o 4 10 2 4853.58 4772.17 320.95 o 6 10 2 1491.75 1398.30 124.05 o -19 1 3 2974.06 3283.10 153.23 o -17 1 3 4819.27 5465.98 180.06 o -15 1 3 1071.31 1186.04 34.39 o -13 1 3 11734.05 11618.87 362.35 o -11 1 3 19598.95 18923.79 430.56 o -9 1 3 57013.84 54233.84 1266.12 o -7 1 3 5557.42 5214.05 111.53 o -5 1 3 14486.27 14341.16 311.05 o -3 1 3 11858.34 12431.79 375.92 o -1 1 3 41440.79 45917.54 1460.76 o 1 1 3 5598.37 6374.84 239.85 o 3 1 3 9004.64 9424.51 307.05 o 5 1 3 18329.31 19637.03 525.65 o 7 1 3 66096.80 66294.88 2853.79 o 9 1 3 14601.16 14382.49 608.49 o 11 1 3 10369.87 10021.43 685.03 o 13 1 3 1374.53 1337.94 89.98 o 15 1 3 5566.99 5502.49 237.38 o -20 2 3 713.91 802.86 52.59 o -18 2 3 27.75 20.97 43.14 o -16 2 3 6133.53 6559.32 280.14 o -14 2 3 217.83 228.65 24.32 o -12 2 3 1.00 6.94 22.16 o -10 2 3 529.41 535.83 31.86 o -8 2 3 699.72 687.22 24.85 o -6 2 3 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