#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:58:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180932 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/12/2201276.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_2201276_Fobs loop_ _publ_author_name 'Clegg, William' 'Elsegood, Mark R. J.' 'Norman, Nicholas C.' 'Pickett, Nigel L.' _publ_section_title ; Chloro-cis-dihydro-mer-tris(triphenylphosphine)rhodium(III) dichloromethane hemisolvate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m406 _journal_page_last m407 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.300 _cell_angle_beta 83.420 _cell_angle_gamma 76.640 _cell_length_a 9.3900 _cell_length_b 12.5810 _cell_length_c 20.0960 _exptl_crystal_F_000 994.00 _reflns_d_resolution_high 0.9269 _cod_data_source_file bt6164Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NCN35 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.39 _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 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0 2205.49 1889.65 53.18 o -1 2 0 11803.26 12412.98 182.74 o 0 2 0 190.47 235.47 14.09 o 1 2 0 3816.63 3983.41 69.55 o 2 2 0 3708.07 3785.67 73.19 o 3 2 0 755.77 844.59 32.27 o 4 2 0 5342.92 4978.46 99.55 o 5 2 0 85.27 62.73 20.46 o 6 2 0 974.18 1035.06 40.46 o 7 2 0 923.43 890.51 45.00 o 8 2 0 203.00 184.10 30.46 o 9 2 0 2.13 9.55 59.55 o 10 2 0 356.87 420.02 38.18 o -9 3 0 52.59 72.68 50.62 o -8 3 0 335.41 344.11 34.09 o -7 3 0 29.24 50.46 58.64 o -6 3 0 9.41 90.46 52.28 o -5 3 0 40.74 92.28 22.27 o -4 3 0 970.97 1006.88 51.37 o -3 3 0 1035.17 1116.43 48.64 o -2 3 0 613.92 1070.52 50.46 o -1 3 0 10963.06 10300.13 158.19 o 0 3 0 17398.36 20536.17 299.11 o 1 3 0 696.55 735.50 29.55 o 2 3 0 157.81 146.37 18.18 o 3 3 0 1844.66 1980.57 57.28 o 4 3 0 433.24 313.20 21.36 o 5 3 0 549.65 670.49 33.64 o 6 3 0 126.88 146.37 22.73 o 7 3 0 1551.29 1631.91 70.91 o 8 3 0 82.92 126.37 29.09 o 9 3 0 33.91 -27.27 64.09 o 10 3 0 42.65 89.55 67.28 o -8 4 0 717.65 885.05 47.28 o -7 4 0 2097.77 2131.03 91.82 o -6 4 0 1534.39 1514.18 77.28 o -5 4 0 396.96 429.12 25.91 o -4 4 0 214.87 236.83 22.27 o -3 4 0 262.32 250.92 21.82 o -2 4 0 4075.03 4256.15 86.82 o -1 4 0 697.28 1035.97 46.82 o 0 4 0 3658.00 3813.85 77.28 o 1 4 0 3164.90 3861.13 77.28 o 2 4 0 4809.43 4330.70 85.46 o 3 4 0 2137.52 1875.56 56.37 o 4 4 0 11199.22 10476.50 181.83 o 5 4 0 5235.35 4766.64 105.01 o 6 4 0 509.43 455.48 25.91 o 7 4 0 528.25 557.76 34.55 o 8 4 0 700.43 690.95 35.00 o 9 4 0 822.82 825.96 42.73 o 10 4 0 147.64 114.10 71.37 o -8 5 0 877.13 860.50 44.55 o -7 5 0 2974.29 3132.45 107.73 o -6 5 0 1877.25 1819.65 83.19 o -5 5 0 1106.64 1125.06 48.64 o -4 5 0 4.79 60.91 43.64 o -3 5 0 171.49 115.01 22.27 o -2 5 0 4.08 -7.27 41.82 o -1 5 0 392.65 406.39 24.09 o 0 5 0 890.83 893.69 35.00 o 1 5 0 1935.09 2193.76 62.28 o 2 5 0 1341.83 1049.61 49.09 o 3 5 0 35.69 34.55 39.55 o 4 5 0 2860.91 2699.24 72.28 o 5 5 0 5384.24 5137.11 111.82 o 6 5 0 4307.96 4143.42 101.82 o 7 5 0 414.31 435.02 29.09 o 8 5 0 311.13 310.93 31.82 o 9 5 0 600.02 690.04 37.73 o -7 6 0 922.95 1004.15 55.46 o -6 6 0 3508.14 3528.38 109.55 o -5 6 0 1847.94 1768.74 81.37 o -4 6 0 3613.42 3332.01 95.01 o -3 6 0 4960.03 4831.64 107.28 o -2 6 0 9858.66 10222.40 171.37 o -1 6 0 1929.70 1850.11 60.46 o 0 6 0 1501.59 1398.26 57.28 o 1 6 0 2004.89 1764.65 66.82 o 2 6 0 3060.02 2636.97 70.00 o 3 6 0 6061.47 5421.67 109.10 o 4 6 0 2331.26 2293.77 68.64 o 5 6 0 1764.07 1611.00 65.00 o 6 6 0 9.34 78.19 51.37 o 7 6 0 462.40 457.30 30.46 o 8 6 0 86.66 -57.73 66.37 o 9 6 0 213.41 199.56 35.46 o -7 7 0 13.36 -34.55 72.73 o -6 7 0 4.09 -9.55 65.46 o -5 7 0 59.28 -1.36 60.46 o -4 7 0 1363.99 1340.53 53.64 o -3 7 0 1736.11 1617.82 72.28 o -2 7 0 209.22 205.01 25.00 o -1 7 0 1826.49 1781.46 64.09 o 0 7 0 2109.17 2225.58 69.09 o 1 7 0 730.49 814.14 44.55 o 2 7 0 638.57 598.67 29.09 o 3 7 0 1371.24 1324.17 55.91 o 4 7 0 2903.90 2558.78 76.82 o 5 7 0 2557.10 2378.32 76.37 o 6 7 0 1851.58 1851.47 75.00 o 7 7 0 306.35 335.93 30.46 o 8 7 0 50.10 -9.09 60.00 o 9 7 0 2.35 -40.00 68.19 o -6 8 0 1319.50 1495.54 64.09 o -5 8 0 1166.87 1217.34 57.73 o -4 8 0 612.16 595.94 34.09 o -3 8 0 10.91 -59.55 59.55 o -2 8 0 0.70 -5.45 53.18 o -1 8 0 1038.01 1045.97 44.09 o 0 8 0 103.38 140.46 24.55 o 1 8 0 60.35 145.46 33.18 o 2 8 0 70.50 -18.64 47.28 o 3 8 0 1059.38 1011.42 40.91 o 4 8 0 5.13 27.73 22.27 o 5 8 0 756.73 696.40 34.09 o 6 8 0 553.43 515.94 31.82 o 7 8 0 5.88 98.19 51.82 o 8 8 0 905.45 1004.60 52.73 o 9 8 0 850.42 908.69 45.91 o -5 9 0 1088.27 1079.15 54.55 o -4 9 0 298.30 308.65 32.73 o -3 9 0 82.12 117.28 30.91 o -2 9 0 1144.23 1142.34 50.91 o -1 9 0 1756.45 1729.64 76.37 o 0 9 0 64.11 96.37 54.55 o 1 9 0 782.65 915.96 49.55 o 2 9 0 722.35 727.77 39.09 o 3 9 0 493.95 506.39 27.27 o 4 9 0 405.97 345.02 29.09 o 5 9 0 0.07 21.82 55.00 o 6 9 0 98.62 68.64 58.64 o 7 9 0 415.14 337.29 32.73 o 8 9 0 138.04 143.64 32.73 o -4 10 0 112.73 76.82 66.37 o -3 10 0 198.02 230.47 31.37 o -2 10 0 923.85 1017.79 50.91 o -1 10 0 641.33 724.59 41.82 o 0 10 0 342.99 375.93 32.27 o 1 10 0 182.60 253.20 39.09 o 2 10 0 434.11 459.57 32.73 o 3 10 0 1430.08 1455.99 73.64 o 4 10 0 3152.92 2927.44 96.37 o 5 10 0 3154.35 3044.72 101.82 o 6 10 0 1794.61 1764.65 85.00 o 7 10 0 2227.04 2283.77 95.91 o 8 10 0 352.88 405.93 35.00 o -3 11 0 0.63 10.46 67.73 o -2 11 0 270.89 248.65 35.91 o -1 11 0 145.84 179.10 32.27 o 0 11 0 3.34 -41.82 62.73 o 1 11 0 482.96 509.12 41.82 o 2 11 0 2235.75 2377.86 96.82 o 3 11 0 249.07 290.02 30.91 o 4 11 0 478.79 539.12 33.64 o 5 11 0 74.65 43.64 59.09 o 6 11 0 494.40 527.76 35.91 o 7 11 0 2071.06 1960.11 97.28 o -2 12 0 1622.18 1721.92 70.46 o -1 12 0 3537.10 3610.66 115.01 o 0 12 0 588.69 659.58 38.18 o 1 12 0 19.58 113.64 75.00 o 2 12 0 94.77 -12.73 77.73 o 3 12 0 479.64 480.48 35.00 o 4 12 0 239.67 284.56 31.37 o 5 12 0 56.61 54.55 30.91 o 6 12 0 45.37 7.27 70.46 o 0 13 0 749.13 819.14 40.91 o 1 13 0 906.11 958.24 49.55 o 2 13 0 571.35 592.31 46.82 o 3 13 0 850.60 877.78 50.91 o 4 13 0 376.67 333.66 36.82 o -4 -13 1 38.92 -73.19 73.19 o -3 -13 1 172.57 87.28 38.64 o -2 -13 1 228.94 346.38 42.73 o -1 -13 1 170.98 153.65 44.09 o 0 -13 1 120.50 172.74 37.73 o -6 -12 1 679.71 637.31 39.09 o -5 -12 1 456.95 432.75 36.82 o -4 -12 1 724.99 715.95 38.18 o -3 -12 1 1299.57 1222.80 60.46 o -2 -12 1 3331.66 3487.02 130.46 o -1 -12 1 1103.81 1190.98 66.82 o 0 -12 1 1048.87 1097.79 54.09 o 1 -12 1 1094.55 1185.52 59.09 o 2 -12 1 616.58 685.04 41.37 o -7 -11 1 23.72 -48.64 72.28 o -6 -11 1 217.85 164.10 33.64 o -5 -11 1 80.26 58.64 61.82 o -4 -11 1 1026.90 1021.42 50.46 o -3 -11 1 1758.88 1651.46 61.82 o -2 -11 1 1631.71 1576.91 69.55 o -1 -11 1 1037.49 1105.97 58.19 o 0 -11 1 783.00 797.77 43.18 o 1 -11 1 4007.97 3997.95 120.92 o 2 -11 1 1855.52 1786.92 68.64 o 3 -11 1 1095.05 1171.43 62.28 o -8 -10 1 464.78 511.78 27.13 o -7 -10 1 181.87 137.28 68.64 o -6 -10 1 255.37 241.83 32.27 o -5 -10 1 1020.48 988.24 51.82 o -4 -10 1 128.61 9.55 64.09 o -3 -10 1 97.47 33.64 57.73 o -2 -10 1 436.73 463.21 34.55 o 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48.64 o 2 -4 1 1691.99 1576.00 55.46 o 3 -4 1 380.90 305.02 23.64 o 4 -4 1 601.10 545.49 31.37 o 5 -4 1 1134.35 1150.07 45.91 o 6 -4 1 974.76 957.33 43.64 o 7 -4 1 1242.14 1258.25 59.09 o 8 -4 1 1155.47 1051.88 53.64 o -9 -3 1 213.37 281.16 23.14 o -8 -3 1 371.37 373.11 34.55 o -7 -3 1 654.34 649.58 31.82 o -6 -3 1 236.32 213.19 24.09 o -5 -3 1 2702.67 2351.04 68.19 o -4 -3 1 197.06 154.55 20.00 o -3 -3 1 522.31 460.48 25.46 o -2 -3 1 277.45 254.56 19.09 o -1 -3 1 2208.19 1853.29 53.64 o 0 -3 1 164.14 110.92 25.00 o 1 -3 1 6456.17 5888.97 105.46 o 2 -3 1 1893.44 2109.67 58.64 o 3 -3 1 44.19 74.55 40.00 o 4 -3 1 1.35 24.09 42.73 o 5 -3 1 523.32 435.48 26.37 o 6 -3 1 3996.15 4112.51 110.01 o 7 -3 1 4374.20 4381.61 122.28 o 8 -3 1 1.15 -57.73 62.73 o 9 -3 1 528.87 579.12 40.00 o -9 -2 1 89.82 77.75 44.17 o -8 -2 1 427.30 441.17 22.98 o -7 -2 1 455.25 466.39 30.00 o -6 -2 1 0.95 -16.36 43.64 o -5 -2 1 925.51 1022.79 52.73 o -4 -2 1 2974.03 2569.24 65.91 o -3 -2 1 5.73 14.55 36.82 o -2 -2 1 4035.44 3694.30 71.82 o -1 -2 1 1328.28 1260.53 40.91 o 0 -2 1 16.06 50.91 39.55 o 1 -2 1 92.34 144.55 18.18 o 2 -2 1 1324.22 1194.16 45.46 o 3 -2 1 3787.74 3251.55 74.10 o 5 -2 1 770.00 714.59 35.91 o 6 -2 1 2.16 19.55 49.09 o 7 -2 1 1328.81 1336.44 55.91 o 8 -2 1 583.20 560.03 36.37 o 9 -2 1 12.80 -7.27 67.73 o -9 -1 1 144.56 146.73 57.05 o -8 -1 1 3.88 27.95 75.46 o -7 -1 1 1110.02 1152.79 48.18 o -6 -1 1 971.89 989.60 40.91 o -5 -1 1 62.89 74.10 40.46 o -4 -1 1 1235.54 1219.61 49.55 o -3 -1 1 2789.77 2416.96 58.64 o -2 -1 1 3417.34 3347.92 65.46 o -1 -1 1 18149.33 17292.35 244.56 o 1 -1 1 2529.53 2802.43 53.18 o 2 -1 1 5820.68 5393.03 95.91 o 3 -1 1 9555.47 8951.42 151.83 o 4 -1 1 4417.67 3956.59 87.28 o 5 -1 1 1986.19 1792.37 64.09 o 6 -1 1 2930.42 2950.62 86.37 o 7 -1 1 4212.34 4077.50 115.01 o 8 -1 1 2610.00 2653.79 103.64 o 9 -1 1 126.81 150.46 32.73 o -9 0 1 605.56 615.67 25.07 o -8 0 1 1093.69 1147.41 37.18 o -7 0 1 1576.46 1707.82 75.46 o -6 0 1 1288.32 1329.62 60.46 o -5 0 1 988.90 902.78 36.82 o -4 0 1 290.58 210.01 20.00 o -3 0 1 8328.95 7424.51 120.92 o -2 0 1 5425.50 4971.65 85.00 o -1 0 1 2323.26 2554.69 45.00 o 2 0 1 5400.90 4929.37 86.82 o 3 0 1 2504.75 2395.59 60.46 o 4 0 1 1522.82 1416.44 55.00 o 5 0 1 346.90 399.11 23.18 o 6 0 1 53.36 -35.46 48.64 o 7 0 1 1374.61 1450.54 72.73 o 8 0 1 457.56 493.66 33.64 o 9 0 1 599.23 655.95 38.18 o -9 1 1 243.24 251.80 23.91 o -8 1 1 1352.64 1285.55 40.65 o -7 1 1 4747.68 4750.73 115.46 o -6 1 1 1109.33 1239.62 60.46 o -5 1 1 1994.07 1912.84 63.64 o -4 1 1 4575.20 4302.06 87.73 o -3 1 1 9460.13 8624.13 138.19 o -2 1 1 3852.59 3741.58 71.82 o -1 1 1 10886.73 10459.23 152.74 o 1 1 1 3224.97 3825.67 62.73 o 2 1 1 13767.81 12597.54 193.19 o 3 1 1 2915.48 2654.24 63.19 o 4 1 1 1699.30 1831.92 56.37 o 5 1 1 533.78 586.40 29.55 o 6 1 1 53.86 58.64 44.55 o 7 1 1 667.09 686.86 38.64 o 8 1 1 95.49 105.01 59.55 o 9 1 1 0.30 50.46 63.19 o -9 2 1 30.68 23.62 47.39 o -8 2 1 201.48 112.96 47.73 o -7 2 1 50.94 53.64 58.64 o 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