#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228874.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_2228874_Fobs loop_ _publ_author_name 'Kutzky, Barbara' 'Neis, Christian' 'Hegetschweiler, Kaspar' _publ_section_title ; fac-{2-[Bis(2-aminoethyl)amino]ethanaminium}trichloridorhodium(III) chloride hemihydrate ; _journal_coeditor_code SI2315 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m92 _journal_page_last m93 _journal_volume 67 _journal_year 2011 _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 91.196 _cell_angle_gamma 90.000 _cell_length_a 13.8022 _cell_length_b 14.1954 _cell_length_c 13.6208 _exptl_crystal_F_000 1608.00 _reflns_d_resolution_high 0.5838 _[local]_cod_data_source_file si2315Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sh2186 in P1 P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 390.55 _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 3 0 0 11.61 18.63 2.77 o 4 0 0 5464.37 6810.61 186.08 o 5 0 0 69.81 66.75 5.10 o 6 0 0 7526.61 7483.93 203.82 o 7 0 0 2517.16 2717.55 76.17 o 8 0 0 38245.21 37593.93 1024.00 o 9 0 0 15.67 89.88 9.70 o 10 0 0 20166.28 20991.49 568.10 o 11 0 0 1250.34 1325.79 41.35 o 12 0 0 6308.20 6752.04 187.06 o 13 0 0 4064.86 3969.95 112.90 o 14 0 0 51.35 88.34 11.85 o 15 0 0 13.77 17.37 9.16 o 16 0 0 8804.78 8807.84 244.41 o 17 0 0 719.34 898.75 33.14 o 18 0 0 136.15 133.42 12.51 o 19 0 0 412.26 374.61 20.13 o 20 0 0 8303.58 8342.98 234.73 o 21 0 0 44.53 143.05 13.87 o 22 0 0 12806.94 12686.98 464.25 o 23 0 0 19.60 257.55 19.21 o 1 1 0 159.71 239.83 22.31 o 2 1 0 2105.10 2450.59 47.44 o 3 1 0 311.24 355.13 8.72 o 4 1 0 7391.83 8724.96 158.96 o 5 1 0 224.46 294.64 10.70 o 6 1 0 17542.56 17816.65 371.51 o 7 1 0 1674.22 1663.58 33.91 o 8 1 0 35.07 63.00 11.85 o 9 1 0 2.06 11.18 2.55 o 10 1 0 402.65 385.39 11.18 o 11 1 0 432.97 423.85 12.15 o 12 1 0 350.76 377.70 11.73 o 13 1 0 663.22 568.77 15.61 o 14 1 0 1404.59 1352.97 30.64 o 15 1 0 77.14 72.04 5.90 o 16 1 0 1290.53 1264.84 30.03 o 17 1 0 1213.99 1168.72 28.71 o 18 1 0 330.93 354.64 13.87 o 19 1 0 774.98 710.01 20.83 o 20 1 0 0.70 -9.68 6.46 o 21 1 0 11.46 8.42 6.57 o 22 1 0 13.85 1.95 10.00 o 23 1 0 51.56 66.55 8.27 o 1 2 0 59.15 117.75 7.42 o 3 2 0 260.04 244.14 5.67 o 4 2 0 4481.64 5407.26 98.93 o 5 2 0 336.79 338.18 7.99 o 6 2 0 17150.87 17600.25 364.34 o 7 2 0 455.69 497.82 11.33 o 8 2 0 15668.69 16050.27 293.03 o 9 2 0 1896.03 1813.57 35.73 o 10 2 0 28011.30 28632.34 548.63 o 11 2 0 1396.62 1400.50 30.47 o 12 2 0 2186.10 2377.10 49.30 o 13 2 0 798.24 772.16 19.48 o 14 2 0 1655.40 1733.63 37.93 o 15 2 0 2435.09 2445.87 51.78 o 16 2 0 3133.15 3048.10 63.81 o 17 2 0 3042.55 2932.00 62.02 o 18 2 0 248.80 319.39 13.15 o 19 2 0 30.25 16.41 6.20 o 20 2 0 9373.53 9363.63 185.19 o 21 2 0 600.74 673.19 21.05 o 22 2 0 8033.48 7931.67 159.05 o 23 2 0 281.53 419.24 16.74 o 1 3 0 9.87 37.65 2.94 o 2 3 0 1660.74 2124.68 48.11 o 3 3 0 813.50 1014.70 19.40 o 4 3 0 49182.66 50430.20 918.76 o 5 3 0 9983.85 10084.77 196.48 o 6 3 0 22166.62 22133.61 464.95 o 7 3 0 131.40 148.48 5.55 o 8 3 0 6735.45 7126.05 157.51 o 9 3 0 3286.06 3260.81 58.77 o 10 3 0 756.83 798.05 40.36 o 11 3 0 51.61 128.73 24.70 o 12 3 0 234.26 281.62 10.44 o 13 3 0 1828.73 1798.80 38.88 o 14 3 0 1824.41 1900.84 41.14 o 15 3 0 819.03 778.63 20.40 o 16 3 0 10565.38 10227.09 199.89 o 17 3 0 428.29 425.80 14.77 o 18 3 0 1027.30 958.61 25.33 o 19 3 0 184.47 187.36 10.85 o 20 3 0 3.02 -1.52 7.14 o 21 3 0 1494.22 1473.76 36.37 o 22 3 0 126.09 111.22 10.75 o 23 3 0 168.31 172.08 12.69 o 0 4 0 13453.69 13219.77 503.63 o 1 4 0 3055.01 3174.71 143.96 o 2 4 0 7125.53 6520.90 118.81 o 3 4 0 19267.41 18614.73 322.83 o 4 4 0 4082.82 4133.86 86.43 o 5 4 0 1973.10 2115.85 40.05 o 6 4 0 5988.33 6367.15 158.40 o 7 4 0 617.56 595.86 21.25 o 8 4 0 19287.85 19527.42 338.98 o 9 4 0 922.57 985.67 19.95 o 10 4 0 7038.69 7400.39 129.77 o 11 4 0 2541.11 2576.61 52.84 o 12 4 0 13818.97 14083.34 271.28 o 13 4 0 274.59 285.92 10.63 o 14 4 0 1550.92 1572.17 35.05 o 15 4 0 189.66 161.19 9.12 o 16 4 0 587.65 500.90 16.17 o 17 4 0 3356.59 3174.98 66.79 o 18 4 0 1641.34 1618.68 37.77 o 19 4 0 1758.85 1694.32 39.60 o 20 4 0 4878.98 4897.90 100.86 o 21 4 0 205.42 232.86 12.52 o 22 4 0 1862.86 1810.20 43.11 o 23 4 0 115.78 106.82 10.88 o 1 5 0 95.25 521.79 16.70 o 2 5 0 5038.03 4928.83 90.10 o 3 5 0 87.39 78.21 9.26 o 4 5 0 42249.48 40597.45 703.15 o 5 5 0 6778.72 6768.87 140.18 o 6 5 0 58739.64 57263.90 1043.31 o 7 5 0 2338.67 2357.61 47.07 o 8 5 0 5376.22 5653.59 141.09 o 9 5 0 10.25 12.20 2.72 o 10 5 0 337.89 382.64 10.58 o 11 5 0 1820.26 1795.75 36.50 o 12 5 0 473.36 476.12 13.99 o 13 5 0 323.51 302.51 11.05 o 14 5 0 10817.70 10641.68 207.05 o 15 5 0 1194.74 1169.32 28.05 o 16 5 0 12417.30 12134.13 236.11 o 17 5 0 12.89 8.24 5.83 o 18 5 0 3130.06 2937.79 62.92 o 19 5 0 862.29 838.20 23.69 o 20 5 0 1531.05 1470.12 35.98 o 21 5 0 2475.43 2449.06 54.83 o 22 5 0 57.56 49.87 8.23 o 23 5 0 468.98 508.40 21.64 o 0 6 0 6009.12 6224.11 229.54 o 1 6 0 75.14 224.73 6.83 o 2 6 0 1561.88 1524.77 33.27 o 3 6 0 8357.81 8624.44 156.44 o 4 6 0 13141.78 12865.21 234.36 o 5 6 0 2114.43 1909.03 34.67 o 6 6 0 110.84 109.07 9.41 o 7 6 0 4490.52 4344.98 85.29 o 8 6 0 1508.57 1533.79 30.69 o 9 6 0 4230.92 4293.61 80.81 o 10 6 0 10455.49 10526.45 194.45 o 11 6 0 3091.39 3083.98 59.68 o 12 6 0 12874.01 12936.59 249.73 o 13 6 0 2694.21 2638.87 55.07 o 14 6 0 877.37 913.50 22.96 o 15 6 0 111.83 91.33 6.89 o 16 6 0 1375.66 1261.81 30.55 o 17 6 0 2168.86 2008.80 44.98 o 18 6 0 7010.52 6608.02 132.52 o 19 6 0 1773.35 1731.06 40.71 o 20 6 0 487.54 430.00 16.65 o 21 6 0 614.57 601.17 20.10 o 22 6 0 119.31 106.08 10.33 o 1 7 0 7182.59 7227.29 139.31 o 2 7 0 5400.97 5523.01 101.64 o 3 7 0 175.13 284.89 12.66 o 4 7 0 50259.10 48324.36 880.42 o 5 7 0 558.81 795.38 24.28 o 6 7 0 42416.12 41186.03 715.49 o 7 7 0 1617.12 1693.71 31.52 o 8 7 0 3999.27 4335.96 77.37 o 9 7 0 562.85 612.76 13.85 o 10 7 0 6986.66 7132.55 125.33 o 11 7 0 1658.28 1621.74 31.56 o 12 7 0 4457.12 4393.61 79.09 o 13 7 0 3292.75 3128.92 64.56 o 14 7 0 13093.56 12660.09 245.58 o 15 7 0 1533.83 1400.51 32.68 o 16 7 0 14211.18 13484.54 262.06 o 17 7 0 5.46 5.93 5.91 o 18 7 0 6314.36 6076.99 122.57 o 19 7 0 83.07 51.12 7.92 o 20 7 0 1435.63 1459.46 35.95 o 21 7 0 1524.62 1544.92 38.12 o 22 7 0 4.77 7.77 11.74 o 0 8 0 37553.54 35683.28 974.76 o 1 8 0 3515.82 3305.34 65.10 o 2 8 0 2001.34 2069.11 35.78 o 3 8 0 10701.73 10576.72 192.92 o 4 8 0 11752.29 12437.41 226.34 o 5 8 0 434.58 533.42 16.66 o 6 8 0 19236.31 20113.75 366.97 o 7 8 0 170.88 180.49 6.27 o 8 8 0 360.43 378.67 9.79 o 9 8 0 10011.73 10166.29 198.50 o 10 8 0 599.18 571.67 17.89 o 11 8 0 2799.94 2781.14 54.74 o 12 8 0 2536.28 2554.22 50.97 o 13 8 0 3499.04 3341.36 68.79 o 14 8 0 1433.41 1393.21 32.41 o 15 8 0 676.61 599.15 18.01 o 16 8 0 6810.52 6369.98 127.48 o 17 8 0 546.97 500.22 16.89 o 18 8 0 4213.91 3984.70 83.24 o 19 8 0 272.91 247.79 12.93 o 20 8 0 20.30 18.56 7.27 o 21 8 0 549.56 562.01 19.76 o 22 8 0 2142.14 2178.03 58.37 o 1 9 0 338.72 501.82 25.32 o 2 9 0 6309.78 6397.06 134.60 o 3 9 0 11130.85 11054.48 182.66 o 4 9 0 35075.41 34551.75 634.49 o 5 9 0 129.79 156.49 9.35 o 6 9 0 14578.81 15156.23 313.02 o 7 9 0 49.49 82.64 22.78 o 8 9 0 9609.25 10293.41 190.43 o 9 9 0 49.76 56.77 6.56 o 10 9 0 1.99 19.96 6.06 o 11 9 0 2855.02 2942.00 57.88 o 12 9 0 2230.94 2299.62 46.59 o 13 9 0 1579.20 1626.82 39.01 o 14 9 0 9365.21 9089.66 178.46 o 15 9 0 196.97 180.37 10.12 o 16 9 0 4053.66 3750.30 78.13 o 17 9 0 275.23 222.52 11.60 o 18 9 0 2004.28 2007.70 46.05 o 19 9 0 214.34 174.75 10.78 o 20 9 0 1159.62 1167.97 31.12 o 21 9 0 405.21 422.86 17.27 o 0 10 0 5563.46 5769.00 159.10 o 1 10 0 33739.29 33290.83 740.68 o 2 10 0 17207.93 17698.10 323.14 o 3 10 0 727.58 804.56 15.97 o 4 10 0 1940.11 1960.14 44.35 o 5 10 0 1088.21 1069.73 22.71 o 6 10 0 3358.43 3397.76 64.70 o 7 10 0 1741.44 1748.93 35.48 o 8 10 0 2719.49 2658.43 52.12 o 9 10 0 4147.52 4371.49 83.00 o 10 10 0 1925.51 1905.89 39.06 o 11 10 0 8776.57 8997.78 167.86 o 12 10 0 342.58 315.59 11.35 o 13 10 0 53.13 61.70 10.66 o 14 10 0 2051.15 1913.17 42.78 o 15 10 0 1946.82 1934.70 43.67 o 16 10 0 1871.63 1735.16 40.38 o 17 10 0 970.58 962.10 26.30 o 18 10 0 1232.97 1142.67 29.89 o 19 10 0 491.55 465.84 17.68 o 20 10 0 2603.29 2684.02 60.09 o 21 10 0 1687.90 1685.04 47.52 o 1 11 0 6592.58 6602.79 128.54 o 2 11 0 10597.14 10864.02 200.15 o 3 11 0 5475.79 5542.64 103.55 o 4 11 0 2340.61 2626.33 45.93 o 5 11 0 3643.61 3825.23 65.50 o 6 11 0 9729.99 10409.50 191.09 o 7 11 0 2029.87 2070.39 43.36 o 8 11 0 5740.96 6108.39 114.52 o 9 11 0 99.48 120.69 18.08 o 10 11 0 478.96 546.78 15.34 o 11 11 0 2986.69 3031.95 60.29 o 12 11 0 4897.96 4782.60 91.96 o 13 11 0 5160.21 5241.63 100.80 o 14 11 0 4479.49 4219.99 86.89 o 15 11 0 200.06 161.90 9.92 o 16 11 0 2630.89 2560.55 56.32 o 17 11 0 905.16 870.82 24.75 o 18 11 0 1591.36 1548.58 37.98 o 19 11 0 1.60 -9.52 6.35 o 20 11 0 0.07 -3.76 8.10 o 21 11 0 57.30 58.70 12.78 o 0 12 0 17210.95 18331.42 496.93 o 1 12 0 28104.19 28146.90 513.42 o 2 12 0 7308.35 7939.99 147.43 o 4 12 0 4411.71 4552.18 77.47 o 5 12 0 2076.33 2015.09 36.45 o 6 12 0 92.99 94.23 8.64 o 7 12 0 0.40 23.74 5.89 o 8 12 0 2669.54 2785.37 55.11 o 9 12 0 6557.50 6597.48 123.71 o 10 12 0 4239.94 4489.33 86.45 o 11 12 0 956.26 1007.92 23.99 o 12 12 0 4225.08 4217.34 82.11 o 13 12 0 3.06 7.30 5.24 o 14 12 0 1906.58 1879.79 43.01 o 15 12 0 622.62 600.88 19.35 o 16 12 0 532.42 464.24 17.20 o 17 12 0 1647.22 1545.67 37.86 o 18 12 0 601.46 631.66 21.00 o 19 12 0 156.45 143.19 10.55 o 20 12 0 1486.75 1480.03 56.98 o 1 13 0 1620.49 1886.27 38.07 o 2 13 0 228.97 307.33 14.36 o 3 13 0 6993.90 7073.19 131.64 o 4 13 0 4404.18 4627.46 88.02 o 5 13 0 7855.04 8323.64 139.27 o 6 13 0 3408.69 3560.91 62.16 o 7 13 0 13102.95 13634.29 225.95 o 8 13 0 6567.21 6778.21 127.49 o 9 13 0 802.68 846.03 21.02 o 10 13 0 77.67 80.14 11.32 o 11 13 0 294.66 313.05 12.19 o 12 13 0 1383.64 1286.47 29.70 o 13 13 0 1415.50 1479.47 33.63 o 14 13 0 1826.86 1788.63 41.72 o 15 13 0 6056.87 6132.77 124.32 o 16 13 0 2125.58 2168.03 50.11 o 17 13 0 818.57 769.92 23.82 o 18 13 0 158.41 156.22 12.51 o 19 13 0 23.77 -2.93 8.51 o 0 14 0 2592.57 2887.00 75.94 o 1 14 0 4030.79 4281.79 81.78 o 2 14 0 5655.89 6016.17 112.93 o 3 14 0 11.16 142.19 36.17 o 4 14 0 3944.17 4064.50 77.92 o 5 14 0 4191.44 4146.55 79.65 o 6 14 0 744.11 679.83 15.89 o 7 14 0 204.80 237.48 9.13 o 8 14 0 908.78 956.95 20.94 o 9 14 0 90.07 132.55 26.78 o 10 14 0 12382.12 12552.39 232.63 o 11 14 0 230.03 242.99 11.41 o 12 14 0 7259.88 7313.57 138.41 o 13 14 0 102.75 117.19 9.93 o 14 14 0 2654.37 2571.17 57.08 o 15 14 0 1011.69 1066.16 29.14 o 16 14 0 7.37 31.15 13.79 o 17 14 0 2306.34 2338.42 75.28 o 18 14 0 3059.91 3066.76 77.94 o 19 14 0 14.30 -0.68 16.39 o 1 15 0 1062.44 1063.12 22.55 o 2 15 0 47.79 61.96 5.23 o 3 15 0 5330.64 5398.78 102.18 o 4 15 0 1.30 19.59 7.42 o 5 15 0 22536.91 23014.48 420.43 o 6 15 0 356.80 370.87 12.76 o 7 15 0 9847.13 10143.58 170.55 o 8 15 0 151.15 120.90 6.84 o 9 15 0 2250.60 2329.36 43.71 o 10 15 0 1297.28 1281.59 26.91 o 11 15 0 18.04 15.97 6.35 o 12 15 0 14.84 26.10 6.51 o 13 15 0 1596.87 1677.05 37.96 o 14 15 0 589.11 553.06 19.51 o 15 15 0 10177.16 10111.84 200.78 o 16 15 0 2.01 21.39 14.55 o 17 15 0 4623.85 4495.83 95.21 o 18 15 0 255.22 267.64 21.29 o 0 16 0 132.65 174.77 10.92 o 1 16 0 9.97 72.07 10.89 o 2 16 0 155.84 235.47 15.14 o 3 16 0 55.65 229.83 15.85 o 4 16 0 1700.19 1816.25 38.46 o 5 16 0 252.39 319.47 15.80 o 6 16 0 3824.91 3975.29 77.66 o 7 16 0 149.61 190.72 12.97 o 8 16 0 2445.18 2451.94 45.86 o 9 16 0 554.67 592.21 16.16 o 10 16 0 8888.48 9162.23 155.82 o 11 16 0 147.22 157.58 17.63 o 12 16 0 6852.40 6963.99 120.51 o 13 16 0 230.24 250.60 16.63 o 14 16 0 2000.76 2033.30 48.09 o 15 16 0 120.98 112.02 10.43 o 16 16 0 2032.64 2195.34 51.81 o 17 16 0 716.20 739.81 48.55 o 1 17 0 444.77 506.85 13.65 o 2 17 0 60.44 96.43 10.95 o 3 17 0 283.23 362.58 13.04 o 4 17 0 358.97 379.97 15.88 o 5 17 0 17785.61 17872.30 329.59 o 6 17 0 1652.71 1667.75 36.62 o 7 17 0 8803.90 8860.27 166.57 o 8 17 0 2010.59 2040.24 43.83 o 9 17 0 365.30 395.31 15.45 o 10 17 0 8.59 0.85 5.54 o 11 17 0 971.31 950.96 22.60 o 12 17 0 2337.72 2370.38 46.50 o 13 17 0 4111.20 4095.04 77.60 o 14 17 0 165.01 165.51 10.26 o 15 17 0 9535.55 9456.36 175.69 o 16 17 0 18.19 5.18 8.91 o 0 18 0 815.44 854.13 29.10 o 1 18 0 12172.11 12205.20 216.31 o 2 18 0 564.37 579.24 15.91 o 3 18 0 280.88 413.46 29.90 o 4 18 0 601.72 660.36 17.44 o 5 18 0 0.06 30.28 7.98 o 6 18 0 14.53 -2.85 5.65 o 7 18 0 3190.70 3215.52 64.99 o 8 18 0 41.06 30.48 6.87 o 9 18 0 875.92 996.09 35.54 o 10 18 0 7359.78 7528.80 143.83 o 11 18 0 1782.19 1791.69 40.67 o 12 18 0 3516.37 3625.11 66.51 o 13 18 0 8.35 21.79 7.84 o 14 18 0 109.84 103.86 10.38 o 15 18 0 221.52 201.01 14.28 o 1 19 0 330.50 531.10 15.23 o 2 19 0 134.75 148.96 8.20 o 3 19 0 5137.43 5279.28 96.64 o 4 19 0 293.81 342.82 15.74 o 5 19 0 5351.50 5575.50 101.79 o 6 19 0 623.50 607.62 17.31 o 7 19 0 1633.85 1736.37 36.53 o 8 19 0 218.04 183.19 10.01 o 9 19 0 2736.80 2796.57 54.94 o 10 19 0 1624.00 1642.17 35.67 o 11 19 0 14.39 6.21 7.61 o 12 19 0 60.60 57.85 7.88 o 13 19 0 1040.40 1053.31 34.33 o 14 19 0 234.72 231.86 19.74 o 0 20 0 564.09 513.09 22.52 o 1 20 0 12988.47 13047.02 230.99 o 2 20 0 1625.13 1609.80 34.35 o 3 20 0 3161.63 3290.40 63.05 o 4 20 0 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