#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:35:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181073 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/53/2215395.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_2215395_Fobs loop_ _publ_author_name 'Bieda, Ruth' 'Winter, Manuela C.' 'Sheldrick, William S.' _publ_section_title ; fac-Trichloridotrispyrazolerhodium(III) ; _journal_coeditor_code BV2069 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2473 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.624 _cell_angle_gamma 90.000 _cell_length_a 8.2041 _cell_length_b 11.9243 _cell_length_c 14.5839 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.7674 _cod_data_source_file bv2069Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' data in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 235.00 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 8528.12 8679.09 269.83 o 4 0 0 18262.09 18223.92 64.49 o 6 0 0 22452.75 22700.37 212.83 o 8 0 0 307.39 245.51 24.08 o 10 0 0 6487.03 7277.35 103.12 o 1 1 0 55226.37 39929.62 6127.74 o 2 1 0 98.65 178.79 6.48 o 3 1 0 4809.09 5227.83 20.49 o 4 1 0 177.06 226.69 10.89 o 5 1 0 35198.56 35823.30 196.88 o 6 1 0 0.80 -7.00 13.81 o 7 1 0 3147.86 3174.38 31.87 o 8 1 0 105.09 61.62 15.73 o 9 1 0 2983.57 3040.41 46.33 o 10 1 0 38.06 23.61 30.48 o 0 2 0 36426.24 36637.02 2401.60 o 2 2 0 72.49 103.62 7.36 o 3 2 0 235.84 254.56 8.37 o 4 2 0 11412.16 11371.66 52.29 o 5 2 0 257.77 254.74 12.21 o 6 2 0 12633.92 12885.28 118.26 o 7 2 0 113.26 69.68 14.37 o 8 2 0 847.59 798.20 20.59 o 9 2 0 178.34 119.93 18.98 o 10 2 0 2923.82 3243.28 42.83 o 1 3 0 18884.90 19467.23 123.15 o 2 3 0 103.00 141.32 8.01 o 3 3 0 1428.04 1391.22 13.45 o 4 3 0 366.04 447.39 10.92 o 5 3 0 8478.92 8534.95 63.65 o 6 3 0 5.87 -5.78 11.16 o 7 3 0 1122.49 1047.62 18.63 o 8 3 0 82.50 56.58 15.66 o 9 3 0 1639.60 1640.78 29.47 o 10 3 0 27.68 -8.24 23.51 o 0 4 0 163.81 103.50 7.42 o 1 4 0 44.58 56.75 6.28 o 2 4 0 20006.61 20935.40 163.56 o 3 4 0 272.76 252.55 10.28 o 4 4 0 8524.08 8587.98 49.32 o 5 4 0 320.89 291.82 12.16 o 6 4 0 2156.99 2026.64 29.97 o 7 4 0 118.36 98.16 13.82 o 8 4 0 3455.38 3490.78 35.35 o 9 4 0 572.01 594.49 23.30 o 10 4 0 889.18 943.76 37.26 o 1 5 0 15691.01 15600.31 124.74 o 2 5 0 390.38 379.37 10.45 o 3 5 0 20189.59 19291.29 120.49 o 4 5 0 483.94 512.33 12.39 o 5 5 0 3151.10 3003.69 34.13 o 6 5 0 452.79 413.27 15.14 o 7 5 0 7039.00 7257.62 68.80 o 8 5 0 133.74 120.87 18.62 o 9 5 0 2614.22 2707.14 38.22 o 0 6 0 5611.15 5622.26 65.44 o 1 6 0 82.48 67.52 6.79 o 2 6 0 40057.79 40982.42 175.28 o 3 6 0 246.92 228.63 10.91 o 4 6 0 10973.62 11166.11 60.30 o 5 6 0 412.95 387.96 14.33 o 6 6 0 3222.23 3180.54 40.26 o 7 6 0 103.30 112.81 14.64 o 8 6 0 8187.65 8724.46 90.18 o 9 6 0 0.72 5.57 18.09 o 1 7 0 6330.84 6358.47 58.65 o 2 7 0 690.91 742.98 14.10 o 3 7 0 22375.72 23564.60 107.40 o 4 7 0 257.28 232.80 13.51 o 5 7 0 983.87 1006.01 18.63 o 6 7 0 50.51 37.00 13.39 o 7 7 0 7651.23 8001.27 48.53 o 8 7 0 4.88 -0.57 17.19 o 9 7 0 1369.51 1391.76 34.04 o 0 8 0 956.93 962.57 29.73 o 1 8 0 977.76 985.72 14.01 o 2 8 0 8696.68 8480.81 68.92 o 3 8 0 304.45 288.04 12.83 o 4 8 0 1623.35 1613.12 21.83 o 5 8 0 34.77 24.10 13.20 o 6 8 0 752.27 714.28 20.40 o 7 8 0 9.95 16.22 17.14 o 8 8 0 2686.71 2850.30 43.95 o 1 9 0 1882.89 1716.24 39.30 o 2 9 0 168.90 154.64 13.51 o 3 9 0 4661.17 4633.82 35.95 o 4 9 0 183.45 165.96 16.25 o 5 9 0 613.23 566.12 20.31 o 6 9 0 131.23 92.97 16.75 o 7 9 0 1724.15 1669.84 30.14 o 8 9 0 10.75 -5.35 20.15 o 0 10 0 2369.38 2213.62 97.82 o 1 10 0 14.67 24.68 13.39 o 2 10 0 3178.33 3201.96 37.95 o 3 10 0 772.01 746.40 19.03 o 4 10 0 2589.58 2527.02 30.07 o 5 10 0 168.82 149.76 17.72 o 6 10 0 2379.63 2544.29 32.38 o 7 10 0 45.74 23.04 18.70 o 8 10 0 1038.41 1035.64 40.16 o 1 11 0 4992.52 5067.47 48.00 o 2 11 0 42.32 29.74 15.78 o 3 11 0 1646.92 1612.16 25.96 o 4 11 0 408.14 377.28 19.64 o 5 11 0 3112.50 3254.35 37.70 o 6 11 0 46.28 39.45 17.97 o 7 11 0 932.74 843.46 32.21 o 0 12 0 6105.03 6354.73 79.95 o 1 12 0 18.83 3.04 21.66 o 2 12 0 1476.48 1376.11 28.29 o 3 12 0 3.24 -5.21 17.69 o 4 12 0 2500.85 2618.75 36.22 o 5 12 0 89.46 121.13 21.01 o 6 12 0 2133.70 2217.88 42.94 o 1 13 0 2047.73 2137.53 39.88 o 2 13 0 56.55 50.03 23.31 o 3 13 0 399.95 376.12 32.42 o 4 13 0 14.17 27.90 20.40 o 5 13 0 2368.05 2540.11 52.44 o 0 14 0 2019.40 2181.24 64.80 o 1 14 0 80.55 39.24 25.03 o 2 14 0 32.81 -18.75 23.95 o 3 14 0 26.51 -3.49 26.60 o 4 14 0 495.15 508.98 55.38 o 1 15 0 251.31 188.79 37.11 o 2 15 0 7.54 -39.96 39.96 o -9 0 1 547.98 530.21 29.93 o -7 0 1 68.53 18.91 20.03 o -5 0 1 0.91 -13.13 15.58 o -3 0 1 2181.41 2383.87 55.23 o 1 0 1 3723.66 2222.77 559.85 o 3 0 1 175.02 185.96 11.82 o 5 0 1 2138.74 1945.69 27.34 o 7 0 1 10.82 2.35 18.73 o 9 0 1 425.01 407.87 29.12 o -10 1 1 188.24 208.38 21.51 o -9 1 1 332.98 309.26 20.01 o -8 1 1 762.19 692.23 20.11 o -7 1 1 721.89 689.47 18.43 o -6 1 1 230.14 169.77 12.27 o -5 1 1 1780.41 1848.39 25.47 o -4 1 1 2991.57 3232.15 22.85 o -3 1 1 648.11 518.05 10.01 o -2 1 1 1718.16 1740.53 15.15 o -1 1 1 639.21 352.80 74.18 o 1 1 1 897.91 564.17 94.87 o 2 1 1 758.10 803.19 8.00 o 3 1 1 1.64 6.17 6.60 o 4 1 1 1081.82 1176.81 13.20 o 5 1 1 1155.72 1162.03 15.66 o 6 1 1 233.72 176.86 11.88 o 7 1 1 32.61 16.54 13.25 o 8 1 1 799.38 843.92 21.08 o 9 1 1 33.83 4.24 17.40 o 10 1 1 36.05 35.14 21.74 o -10 2 1 0.66 -22.54 22.54 o -9 2 1 525.00 515.80 21.20 o -8 2 1 479.74 428.53 18.58 o -7 2 1 90.74 64.91 14.06 o -6 2 1 89.72 100.42 13.15 o -5 2 1 2.13 -6.18 10.29 o -4 2 1 2879.11 2716.82 19.22 o -3 2 1 501.06 592.59 8.89 o -2 2 1 171.16 225.10 7.77 o -1 2 1 422.94 331.77 24.18 o 0 2 1 1183.40 871.84 87.71 o 1 2 1 94.16 102.51 7.38 o 2 2 1 11941.13 13143.30 141.47 o 3 2 1 3145.37 3186.44 21.96 o 4 2 1 0.10 7.43 7.38 o 5 2 1 996.26 1093.47 15.49 o 6 2 1 1821.57 1706.35 20.72 o 7 2 1 864.88 907.27 19.15 o 8 2 1 31.60 9.91 15.61 o 9 2 1 639.32 671.82 22.07 o 10 2 1 3.59 -0.99 25.53 o -10 3 1 34.05 6.24 21.79 o -9 3 1 154.61 119.29 19.17 o -8 3 1 1.83 5.66 15.01 o -7 3 1 110.80 90.24 13.07 o -6 3 1 253.53 225.88 12.98 o -5 3 1 42.07 28.18 8.37 o -4 3 1 178.95 208.23 10.14 o -3 3 1 815.91 705.05 11.76 o -2 3 1 193.63 142.60 7.21 o -1 3 1 3724.18 3675.68 31.98 o 0 3 1 1845.93 1465.57 22.95 o 1 3 1 450.66 430.97 8.52 o 2 3 1 7889.71 7628.37 70.65 o 3 3 1 523.69 503.16 11.20 o 4 3 1 1232.83 1139.11 12.44 o 5 3 1 789.00 793.69 17.57 o 6 3 1 342.81 351.83 13.67 o 7 3 1 32.74 29.42 13.04 o 8 3 1 736.83 737.49 20.52 o 9 3 1 2.06 10.28 18.15 o 10 3 1 85.39 103.09 28.67 o -10 4 1 34.94 24.30 23.62 o -9 4 1 41.01 26.42 18.09 o -8 4 1 191.91 193.14 18.03 o -7 4 1 549.15 547.79 15.59 o -6 4 1 349.77 297.73 13.74 o -5 4 1 375.81 360.69 12.75 o -4 4 1 91.17 73.01 10.34 o -3 4 1 2098.49 1904.65 18.86 o -2 4 1 143.43 159.31 6.63 o -1 4 1 348.99 465.48 7.54 o 0 4 1 2.62 13.05 4.79 o 1 4 1 211.55 208.13 8.19 o 2 4 1 65.78 52.01 7.94 o 3 4 1 142.79 164.06 13.85 o 4 4 1 923.67 844.46 12.82 o 5 4 1 4.26 3.41 9.72 o 6 4 1 571.70 534.70 14.37 o 7 4 1 144.66 153.85 14.74 o 8 4 1 1.67 -12.48 16.63 o 9 4 1 55.48 62.96 18.55 o 10 4 1 37.28 59.97 35.94 o -10 5 1 17.19 40.56 30.15 o -9 5 1 437.84 444.67 23.23 o -8 5 1 6.42 26.89 17.12 o -7 5 1 168.63 181.43 14.93 o -6 5 1 1681.72 1668.00 29.99 o -5 5 1 2.62 10.77 10.56 o -4 5 1 1192.36 1123.06 15.76 o -3 5 1 1184.76 1122.64 15.45 o -2 5 1 1678.25 1757.42 13.13 o -1 5 1 517.63 490.70 7.95 o 0 5 1 2649.26 2330.32 16.67 o 1 5 1 1295.11 1200.62 13.28 o 2 5 1 603.23 538.59 9.37 o 3 5 1 920.46 806.18 12.62 o 4 5 1 1777.95 1669.96 26.95 o 5 5 1 583.66 494.31 12.98 o 6 5 1 93.45 102.06 12.34 o 7 5 1 631.01 655.80 21.53 o 8 5 1 10.28 27.09 16.74 o 9 5 1 4.54 11.23 19.00 o -9 6 1 366.25 430.59 23.50 o -8 6 1 702.19 743.03 29.00 o -7 6 1 22.50 30.08 13.82 o -6 6 1 431.75 390.24 15.27 o -5 6 1 470.61 501.45 13.92 o -4 6 1 3802.08 3828.45 27.14 o -3 6 1 423.13 368.99 11.29 o -2 6 1 6195.21 6117.47 35.15 o -1 6 1 4682.56 4103.03 39.66 o 0 6 1 1670.15 1626.94 18.84 o 1 6 1 171.61 133.19 6.62 o 2 6 1 1936.76 1737.26 17.16 o 3 6 1 29.48 31.16 9.73 o 4 6 1 1426.48 1411.06 22.51 o 5 6 1 154.87 102.72 11.88 o 6 6 1 708.17 721.05 16.58 o 7 6 1 196.06 190.51 14.87 o 8 6 1 861.64 910.91 21.18 o 9 6 1 82.40 103.30 18.92 o -9 7 1 524.93 593.96 28.66 o -8 7 1 1.42 18.72 16.63 o -7 7 1 2131.54 2279.80 48.01 o -6 7 1 966.19 974.64 20.47 o -5 7 1 1958.59 2001.09 22.59 o -4 7 1 367.16 296.35 13.92 o -3 7 1 5999.37 6033.90 45.20 o -2 7 1 644.06 561.27 11.18 o -1 7 1 3634.42 3339.87 32.96 o 0 7 1 631.98 628.21 13.07 o 1 7 1 3810.15 3524.07 39.74 o 2 7 1 908.26 852.40 14.49 o 3 7 1 5799.40 5740.44 70.04 o 4 7 1 218.56 173.70 13.06 o 5 7 1 308.63 265.47 13.97 o 6 7 1 836.04 779.69 18.35 o 7 7 1 682.22 707.64 20.56 o 8 7 1 12.35 28.52 15.68 o 9 7 1 535.14 622.66 28.04 o -9 8 1 17.13 6.30 26.04 o -8 8 1 980.62 1062.54 24.77 o -7 8 1 433.87 433.49 19.15 o -6 8 1 1138.48 1191.72 23.84 o -5 8 1 128.64 113.65 16.50 o -4 8 1 1063.34 1027.69 18.58 o -3 8 1 251.73 244.43 12.11 o -2 8 1 3420.96 3229.13 33.00 o -1 8 1 678.49 612.67 13.15 o 0 8 1 965.16 904.27 15.33 o 1 8 1 2823.93 2662.35 41.26 o 2 8 1 5225.18 5045.65 42.52 o 3 8 1 82.86 80.44 11.82 o 4 8 1 4921.40 4790.63 65.15 o 5 8 1 649.37 605.87 16.70 o 6 8 1 30.75 11.51 15.28 o 7 8 1 898.38 907.30 21.91 o 8 8 1 327.42 339.58 19.92 o -8 9 1 44.60 11.60 19.52 o -7 9 1 499.38 506.53 23.03 o -6 9 1 24.44 0.29 16.12 o -5 9 1 139.11 137.11 17.48 o -4 9 1 120.30 84.28 15.75 o -3 9 1 480.02 430.36 16.78 o -2 9 1 44.10 49.73 12.91 o -1 9 1 2277.36 2181.08 33.28 o 0 9 1 325.91 295.73 12.50 o 1 9 1 10.27 6.29 13.08 o 2 9 1 47.21 24.91 12.91 o 3 9 1 1970.59 2009.49 26.89 o 4 9 1 170.26 145.90 14.02 o 5 9 1 344.85 331.17 18.74 o 6 9 1 1633.95 1703.24 41.42 o 7 9 1 241.89 260.31 19.56 o 8 9 1 101.37 118.54 21.31 o -8 10 1 158.82 143.52 27.31 o -7 10 1 113.22 96.05 19.02 o -6 10 1 526.74 511.45 21.37 o -5 10 1 14.58 4.00 17.29 o -4 10 1 41.54 34.23 16.06 o -3 10 1 0.98 -2.85 14.02 o -2 10 1 1451.63 1482.33 27.46 o -1 10 1 58.74 64.24 14.63 o 0 10 1 2.15 3.86 14.67 o 1 10 1 51.09 26.97 15.56 o 2 10 1 8.24 -6.69 13.86 o 3 10 1 53.48 48.28 14.13 o 4 10 1 1219.28 1273.19 27.41 o 5 10 1 212.34 191.00 18.50 o 6 10 1 30.01 0.76 17.18 o 7 10 1 0.90 -14.41 18.54 o -7 11 1 478.98 479.19 29.38 o -6 11 1 3.84 10.18 17.88 o -5 11 1 372.21 344.61 21.52 o -4 11 1 934.95 884.58 24.16 o -3 11 1 326.74 299.82 17.71 o -2 11 1 192.09 154.74 16.89 o -1 11 1 2044.77 2122.78 37.64 o 0 11 1 13.59 0.97 20.58 o 1 11 1 117.57 109.47 18.11 o 2 11 1 148.66 130.01 17.04 o 3 11 1 1224.00 1231.85 25.53 o 4 11 1 1.97 -12.16 17.44 o 5 11 1 970.93 940.75 28.54 o 6 11 1 48.77 47.39 18.19 o 7 11 1 197.11 214.78 28.59 o -6 12 1 1941.13 2171.62 43.29 o -5 12 1 15.02 15.57 20.20 o -4 12 1 520.19 474.59 23.29 o -3 12 1 373.05 362.57 22.02 o -2 12 1 3437.92 3589.39 48.39 o -1 12 1 116.76 90.05 24.53 o 0 12 1 4056.49 4406.56 57.11 o 1 12 1 739.34 738.14 27.67 o 2 12 1 1157.67 1213.80 33.09 o 3 12 1 10.79 6.92 17.58 o 4 12 1 2642.24 2911.15 46.22 o 5 12 1 16.72 51.04 20.32 o 6 12 1 674.27 677.53 32.22 o -5 13 1 2183.32 2486.72 52.09 o -4 13 1 40.07 13.61 20.12 o -3 13 1 2013.86 2294.28 42.20 o -2 13 1 365.04 353.70 26.46 o -1 13 1 3121.74 3679.83 74.43 o 0 13 1 8.31 13.58 23.49 o 1 13 1 2331.56 2605.96 65.74 o 2 13 1 85.85 53.56 22.18 o 3 13 1 2482.48 2765.38 45.17 o 4 13 1 122.95 109.22 21.56 o 5 13 1 1404.93 1560.83 44.02 o -4 14 1 1510.75 1865.14 104.66 o -3 14 1 49.45 43.99 27.45 o -2 14 1 991.33 1127.53 46.54 o -1 14 1 435.01 477.77 29.52 o 0 14 1 2189.82 2485.39 49.72 o 1 14 1 17.98 -0.97 24.36 o 2 14 1 835.61 912.32 33.32 o 3 14 1 435.93 421.22 33.03 o 4 14 1 739.11 878.91 71.58 o -2 15 1 160.69 165.55 42.55 o -1 15 1 476.62 507.44 68.59 o 0 15 1 6.37 1.63 34.40 o 1 15 1 723.69 804.36 44.84 o 2 15 1 54.02 28.79 40.15 o -10 0 2 5285.60 5806.19 66.24 o -8 0 2 3167.99 3238.93 49.06 o -6 0 2 12855.01 13479.89 191.50 o -4 0 2 24694.63 24955.79 158.48 o -2 0 2 37987.14 44775.65 71.72 o 0 0 2 50396.92 10089.48 7822.20 o 2 0 2 17891.98 18076.52 252.33 o 4 0 2 21771.72 22469.06 317.15 o 6 0 2 8776.03 8971.30 68.04 o 8 0 2 2787.39 2757.07 102.14 o 10 0 2 1157.27 1007.74 61.19 o -10 1 2 159.33 91.83 21.83 o -9 1 2 4106.54 4301.13 38.80 o -8 1 2 113.65 41.41 16.71 o -7 1 2 5031.70 5001.30 34.26 o -6 1 2 95.83 61.65 13.55 o -5 1 2 20750.33 20697.05 110.01 o -4 1 2 1655.24 1706.81 24.50 o -3 1 2 21515.77 22389.62 173.47 o -2 1 2 28200.94 32531.33 160.54 o -1 1 2 40077.21 29609.64 3272.45 o 0 1 2 115.72 87.68 16.27 o 1 1 2 36256.25 37109.56 1831.75 o 2 1 2 8746.46 9578.38 76.51 o 3 1 2 10906.44 11011.85 55.48 o 4 1 2 442.03 468.62 12.49 o 5 1 2 12249.84 12084.16 156.86 o 6 1 2 23.56 8.73 14.37 o 7 1 2 2900.17 2757.40 44.47 o 8 1 2 1898.33 1803.77 57.71 o 9 1 2 1612.25 1548.26 40.95 o 10 1 2 3.66 -31.07 31.07 o -10 2 2 2087.72 2189.53 32.87 o -9 2 2 279.85 242.43 20.72 o -8 2 2 2215.79 2188.66 27.59 o -7 2 2 406.84 318.84 16.37 o -6 2 2 7747.60 7844.93 45.00 o -5 2 2 2476.37 2503.72 26.48 o -4 2 2 12166.77 11622.17 80.24 o -3 2 2 8202.32 8320.97 41.88 o -2 2 2 7960.55 8034.04 33.62 o -1 2 2 0.90 17.09 4.25 o 0 2 2 26108.96 30177.29 331.54 o 1 2 2 9947.92 9831.89 450.89 o 2 2 2 14404.17 15315.17 145.29 o 3 2 2 7176.41 7251.10 33.20 o 4 2 2 8938.16 8776.74 74.26 o 5 2 2 1301.59 1234.36 19.29 o 6 2 2 5550.02 5491.41 50.91 o 7 2 2 2551.94 2386.71 33.73 o 8 2 2 3053.18 3039.46 47.88 o 9 2 2 23.53 7.27 19.57 o 10 2 2 2335.39 2453.33 73.26 o -10 3 2 210.20 163.36 23.18 o -9 3 2 1156.54 1094.26 24.74 o -8 3 2 1536.93 1477.24 24.62 o -7 3 2 1706.35 1643.21 22.90 o -6 3 2 963.63 920.11 16.82 o -5 3 2 6226.56 6252.36 65.76 o -4 3 2 89.89 130.80 7.95 o -3 3 2 4204.40 3954.28 36.00 o -2 3 2 2671.91 2945.54 28.46 o -1 3 2 3708.12 3899.99 35.81 o 0 3 2 49079.53 55083.20 371.70 o 1 3 2 20303.90 21777.81 207.31 o 2 3 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