#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/12/2231242.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_2231242_Fobs loop_ _publ_author_name 'Ojwach, Stephen O.' 'Omondi, Bernard' 'Darkwa, James' _publ_section_title ; [Bis(pyridin-2-ylmethyl) ether]trichloridorhodium(III) dichloromethane monosolvate: unusual hydrolysis of the methylene bridge in (pyrazolylmethyl)pyridine ; _journal_coeditor_code OM2440 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1097 _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 95.071 _cell_angle_gamma 90.000 _cell_length_a 9.5360 _cell_length_b 12.5268 _cell_length_c 14.3397 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7430 _[local]_cod_data_source_file om2440Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_10bo_so8_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 284.60 _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 18019.40 25913.01 307.91 o 2 0 0 3827.73 2534.43 53.91 o 3 0 0 48977.31 53112.82 778.44 o 4 0 0 24990.55 26098.77 397.59 o 5 0 0 1700.62 1995.67 107.67 o 6 0 0 956.51 1062.99 129.70 o 7 0 0 6340.50 6457.24 159.84 o 8 0 0 1538.72 1633.81 129.29 o 9 0 0 0.88 10.49 139.85 o 10 0 0 5160.47 5248.90 216.51 o 11 0 0 1108.70 1432.47 248.05 o 12 0 0 157.92 308.02 266.57 o 1 1 0 40306.82 55527.51 804.75 o 2 1 0 36406.71 38284.72 438.44 o 3 1 0 950.59 985.75 36.19 o 4 1 0 2023.64 2334.43 56.43 o 5 1 0 5144.52 5203.82 85.45 o 6 1 0 6391.36 6597.10 110.29 o 7 1 0 18.21 -99.16 49.58 o 8 1 0 4176.83 4130.48 130.74 o 9 1 0 7276.82 7482.45 213.04 o 10 1 0 4716.47 5508.66 226.01 o 11 1 0 390.34 429.92 184.03 o 12 1 0 3523.11 3530.30 184.87 o 0 2 0 15670.79 23332.59 377.86 o 1 2 0 15140.19 14861.34 224.18 o 2 2 0 98.94 -13.18 39.97 o 3 2 0 1058.40 969.17 43.93 o 4 2 0 2680.17 2361.90 72.40 o 5 2 0 3062.84 2917.91 90.94 o 6 2 0 3762.83 3987.11 93.73 o 7 2 0 397.03 384.79 55.76 o 8 2 0 4742.51 4624.58 131.46 o 9 2 0 2098.64 2523.11 145.61 o 10 2 0 440.11 116.90 114.78 o 11 2 0 1865.16 2223.36 157.14 o 12 2 0 105.54 190.07 131.92 o 1 3 0 447.45 402.60 31.42 o 2 3 0 2359.44 2314.19 68.96 o 3 3 0 1231.63 1914.77 68.00 o 4 3 0 5304.31 5166.07 99.77 o 5 3 0 89.24 53.66 45.97 o 6 3 0 1871.82 1870.97 74.64 o 7 3 0 1113.81 1234.66 73.36 o 8 3 0 184.71 165.54 87.34 o 9 3 0 6031.27 6099.48 213.68 o 10 3 0 887.79 864.85 150.38 o 11 3 0 17.27 -28.53 260.60 o 12 3 0 669.22 720.78 144.68 o 0 4 0 899.61 1406.66 64.97 o 1 4 0 11900.96 11707.82 186.68 o 2 4 0 3873.76 3843.29 87.13 o 3 4 0 13965.51 14405.69 231.39 o 4 4 0 106.84 -88.19 44.10 o 5 4 0 360.89 28.87 71.18 o 6 4 0 0.00 -14.26 54.37 o 7 4 0 53.11 10.82 66.99 o 8 4 0 415.95 405.05 76.77 o 9 4 0 103.68 46.92 93.35 o 10 4 0 36.50 -48.15 115.14 o 11 4 0 104.19 -43.05 124.23 o 12 4 0 1202.67 1389.12 255.38 o 1 5 0 849.84 802.18 39.38 o 2 5 0 3463.24 3526.28 82.52 o 3 5 0 4133.28 4061.36 97.77 o 4 5 0 4772.77 5479.47 137.88 o 5 5 0 297.04 24.70 49.10 o 6 5 0 3528.78 3091.55 132.63 o 7 5 0 447.23 417.03 73.15 o 8 5 0 524.34 461.62 82.03 o 9 5 0 0.12 -94.64 87.68 o 10 5 0 144.82 -121.56 99.58 o 11 5 0 372.08 497.67 135.99 o 12 5 0 75.13 89.26 139.80 o 0 6 0 4722.42 4849.05 188.08 o 1 6 0 4039.26 3844.02 98.96 o 2 6 0 206.35 169.37 56.08 o 3 6 0 2643.44 3089.35 88.18 o 4 6 0 13281.99 12991.30 210.62 o 5 6 0 465.36 333.54 72.60 o 6 6 0 3423.23 3116.40 96.20 o 7 6 0 3602.64 3283.76 134.91 o 8 6 0 883.53 923.89 88.55 o 9 6 0 45.46 -25.98 91.25 o 10 6 0 539.33 272.14 106.89 o 11 6 0 835.04 982.11 121.91 o 1 7 0 6359.18 6113.63 270.64 o 2 7 0 16325.44 16493.37 263.66 o 3 7 0 3709.97 3895.94 113.82 o 4 7 0 494.44 502.17 61.60 o 5 7 0 16930.30 17600.93 281.78 o 6 7 0 3653.45 3774.02 128.02 o 7 7 0 189.09 106.08 71.70 o 8 7 0 2105.20 2132.64 118.27 o 9 7 0 1508.35 1518.59 104.44 o 10 7 0 360.57 228.54 125.34 o 11 7 0 132.91 241.15 115.73 o 0 8 0 6927.73 7292.87 262.28 o 1 8 0 1627.57 1625.98 77.50 o 2 8 0 326.43 191.29 78.55 o 3 8 0 10004.98 10473.58 198.75 o 4 8 0 4264.04 4476.74 110.56 o 5 8 0 1724.94 1614.35 90.78 o 6 8 0 1466.25 1639.19 131.34 o 7 8 0 6067.76 5978.06 241.92 o 8 8 0 962.47 937.99 99.17 o 9 8 0 381.50 273.47 92.29 o 10 8 0 1083.67 1118.26 126.53 o 11 8 0 1199.67 1095.38 130.85 o 1 9 0 4061.49 3963.19 130.20 o 2 9 0 1303.99 1427.36 122.99 o 3 9 0 4602.23 4508.37 122.90 o 4 9 0 1128.70 949.93 88.61 o 5 9 0 3293.42 3250.10 147.77 o 6 9 0 2999.62 2952.29 131.32 o 7 9 0 221.82 126.27 96.00 o 8 9 0 465.00 157.52 96.83 o 9 9 0 2413.63 2261.52 134.68 o 10 9 0 541.92 447.30 126.11 o 0 10 0 6859.32 7176.67 413.86 o 1 10 0 6758.76 7223.70 291.61 o 2 10 0 2.68 98.14 71.12 o 3 10 0 2923.39 2779.96 121.31 o 4 10 0 3709.19 3563.28 151.50 o 5 10 0 627.73 540.34 120.92 o 6 10 0 294.90 280.62 123.01 o 7 10 0 2942.71 3008.66 228.25 o 8 10 0 408.49 396.31 117.78 o 9 10 0 7.52 -200.88 100.44 o 10 10 0 333.61 297.29 116.78 o 1 11 0 1394.93 1181.02 162.11 o 2 11 0 1799.38 1634.33 123.71 o 3 11 0 365.43 219.53 112.26 o 4 11 0 933.72 877.88 100.42 o 5 11 0 1334.95 1262.19 135.39 o 6 11 0 1051.35 1009.25 139.08 o 7 11 0 158.80 35.50 228.69 o 8 11 0 1223.54 1218.11 173.13 o 9 11 0 1252.74 1349.89 243.12 o 0 12 0 1617.96 1661.78 262.96 o 1 12 0 210.66 -92.10 170.34 o 2 12 0 465.85 39.56 259.34 o 3 12 0 87.31 -81.51 148.98 o 4 12 0 39.62 -47.60 88.30 o 5 12 0 104.53 130.20 118.92 o 6 12 0 3.20 -246.76 127.17 o 7 12 0 1.41 -103.13 142.72 o 8 12 0 159.08 304.57 159.01 o 1 13 0 1352.34 1239.89 307.69 o 2 13 0 263.93 203.06 158.70 o 3 13 0 1493.69 1641.69 274.71 o 4 13 0 17.71 -174.86 166.33 o 5 13 0 69.81 75.57 93.63 o 6 13 0 177.26 46.01 135.99 o 7 13 0 10.14 -54.69 148.09 o 0 14 0 25.73 -84.94 231.33 o 1 14 0 0.25 -281.68 161.56 o 2 14 0 9.11 -302.41 281.48 o 3 14 0 362.54 409.34 165.65 o 4 14 0 96.50 -326.21 283.74 o 5 14 0 126.58 186.50 189.17 o 6 14 0 522.02 345.19 178.27 o 1 15 0 329.32 89.33 184.18 o 2 15 0 1956.06 2117.37 398.50 o 3 15 0 950.89 1029.73 190.69 o 4 15 0 809.21 958.76 352.42 o 5 15 0 580.72 928.99 224.10 o 0 16 0 556.25 735.56 300.91 o 1 16 0 160.25 252.39 209.64 o 2 16 0 7.44 -2.30 184.66 o 3 16 0 952.79 1068.92 469.44 o -12 1 1 10.62 -22.28 147.43 o -11 1 1 876.61 944.13 117.73 o -10 1 1 588.94 425.85 104.87 o -9 1 1 548.84 356.51 95.15 o -8 1 1 38.22 -121.45 60.72 o -7 1 1 10929.08 11051.26 160.78 o -6 1 1 1915.64 1569.22 53.61 o -5 1 1 169.60 249.61 37.32 o -4 1 1 11527.59 11537.28 143.54 o -3 1 1 1492.42 1644.11 41.56 o -2 1 1 3673.61 4439.34 123.82 o -1 1 1 5341.01 5130.40 58.11 o 0 1 1 3781.18 4869.48 44.34 o 1 1 1 31.24 301.59 24.02 o 2 1 1 12346.20 11683.77 145.59 o 3 1 1 1762.42 2030.29 48.80 o 4 1 1 1.56 -55.83 27.91 o 5 1 1 12.84 -66.49 33.25 o 6 1 1 6398.67 6043.01 104.31 o 7 1 1 1.98 42.90 50.16 o 8 1 1 83.67 -56.72 89.18 o 9 1 1 1182.79 992.48 94.92 o 10 1 1 282.64 287.47 102.55 o 11 1 1 238.81 489.05 153.64 o 12 1 1 254.87 371.57 176.05 o -12 2 1 668.26 853.97 144.52 o -11 2 1 48.57 -183.04 138.38 o -10 2 1 820.30 689.05 120.49 o -9 2 1 3138.59 3285.48 182.73 o -8 2 1 121.27 -136.55 68.27 o -7 2 1 6.72 3.60 50.95 o -6 2 1 4081.80 3927.65 93.39 o -5 2 1 4929.60 4761.58 92.33 o -4 2 1 8337.46 8042.83 123.62 o -3 2 1 611.75 676.84 48.92 o -2 2 1 301.64 324.87 34.85 o -1 2 1 2941.41 2711.64 48.55 o 0 2 1 10046.94 10874.82 138.02 o 1 2 1 19550.74 20053.74 278.03 o 2 2 1 943.29 1438.44 54.06 o 3 2 1 455.52 156.60 34.65 o 4 2 1 11996.92 10730.78 154.54 o 5 2 1 6327.11 7330.81 130.43 o 6 2 1 803.10 629.98 52.95 o 7 2 1 291.31 203.45 54.07 o 8 2 1 4265.47 4393.19 128.98 o 9 2 1 343.14 75.01 109.50 o 10 2 1 46.00 -117.18 113.64 o 11 2 1 172.63 -22.06 122.71 o 12 2 1 1968.79 2095.17 163.60 o -12 3 1 783.01 686.16 142.27 o -11 3 1 442.88 375.75 136.30 o -10 3 1 347.68 397.28 127.56 o -9 3 1 2659.87 2552.99 150.89 o -8 3 1 1820.31 2031.80 101.47 o -7 3 1 4259.45 4330.39 104.36 o -6 3 1 532.48 325.61 56.92 o -5 3 1 6954.43 7161.37 128.34 o -4 3 1 2045.08 2325.74 88.19 o -3 3 1 4987.99 4163.98 100.21 o -2 3 1 5986.44 5001.94 104.03 o -1 3 1 332.43 245.69 29.07 o 0 3 1 39939.19 46431.18 595.32 o 1 3 1 5475.68 4948.50 112.53 o 2 3 1 203.96 27.55 40.05 o 3 3 1 4472.83 4833.13 168.19 o 4 3 1 3546.83 3251.70 80.84 o 5 3 1 584.29 539.98 49.23 o 6 3 1 4109.77 4025.15 106.19 o 7 3 1 2689.71 2720.49 98.88 o 8 3 1 217.97 162.31 77.01 o 9 3 1 34.13 -47.31 107.16 o 10 3 1 3923.59 4371.72 197.18 o 11 3 1 755.51 818.18 139.59 o 12 3 1 20.30 222.71 137.34 o -12 4 1 114.94 -199.63 134.61 o -11 4 1 134.54 -123.22 122.49 o -10 4 1 2004.52 2049.15 123.90 o -9 4 1 1927.74 1900.18 110.57 o -8 4 1 321.25 210.56 75.50 o -7 4 1 1629.79 1560.87 91.32 o -6 4 1 3084.10 3136.88 112.01 o -5 4 1 1784.66 1816.12 82.97 o -4 4 1 4390.11 4127.10 90.07 o -3 4 1 3309.42 2767.52 84.20 o -2 4 1 138.91 137.61 37.16 o -1 4 1 1602.86 1036.38 43.55 o 0 4 1 14645.18 14331.99 228.62 o 1 4 1 1812.07 2160.17 72.88 o 2 4 1 10978.37 9725.53 168.99 o 3 4 1 3833.58 3993.64 93.27 o 4 4 1 10819.91 12012.10 216.46 o 5 4 1 19985.02 19770.28 315.20 o 6 4 1 1602.98 1629.24 73.17 o 7 4 1 418.64 397.15 71.01 o 8 4 1 2216.77 2400.21 109.78 o 9 4 1 3003.59 3111.35 134.86 o 10 4 1 553.25 749.14 130.28 o 11 4 1 95.79 136.35 177.77 o 12 4 1 2144.32 2470.82 182.60 o -12 5 1 494.89 631.28 171.77 o -11 5 1 325.16 206.58 130.33 o -10 5 1 262.44 226.91 102.47 o -9 5 1 1959.34 2026.12 113.75 o -8 5 1 10039.13 10289.56 203.16 o -7 5 1 6014.70 6170.27 147.17 o -6 5 1 0.46 -68.77 56.69 o -5 5 1 15234.76 15098.77 225.51 o -4 5 1 16041.67 16747.31 254.74 o -3 5 1 2100.18 2055.89 67.87 o -2 5 1 3969.37 3846.33 88.21 o -1 5 1 14961.37 17115.93 228.92 o 0 5 1 16486.77 17194.42 298.87 o 1 5 1 22.11 -6.30 36.60 o 2 5 1 2927.56 2988.62 89.14 o 3 5 1 16504.01 17114.14 258.78 o 4 5 1 1565.08 1401.43 95.24 o 5 5 1 6287.94 6129.22 164.05 o 6 5 1 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75.85 o 3 8 1 84.58 4.88 53.67 o 4 8 1 469.33 551.00 74.53 o 5 8 1 3950.12 3747.23 186.92 o 6 8 1 1091.21 970.04 89.00 o 7 8 1 744.66 638.94 95.61 o 8 8 1 14.53 -94.61 80.88 o 9 8 1 284.00 368.88 93.60 o 10 8 1 1172.34 1124.13 169.43 o 11 8 1 131.96 172.16 150.58 o -10 9 1 75.90 -46.16 110.44 o -9 9 1 0.08 -63.45 102.07 o -8 9 1 399.06 260.87 96.06 o -7 9 1 59.83 85.67 96.56 o -6 9 1 76.07 -5.04 83.03 o -5 9 1 2528.37 2353.98 131.71 o -4 9 1 21.96 -161.02 80.51 o -3 9 1 10.01 -141.13 70.57 o -2 9 1 783.66 738.78 73.27 o -1 9 1 851.18 743.50 84.20 o 0 9 1 509.88 709.28 119.58 o 1 9 1 1893.94 1777.12 90.06 o 2 9 1 1711.54 1648.01 93.59 o 3 9 1 65.23 106.66 62.34 o 4 9 1 233.83 61.83 89.84 o 5 9 1 221.46 163.79 95.96 o 6 9 1 492.15 407.25 90.31 o 7 9 1 983.57 732.79 106.28 o 8 9 1 1281.82 1310.72 114.51 o 9 9 1 7.63 -135.10 102.97 o 10 9 1 45.55 -110.67 126.65 o -10 10 1 1174.62 1338.31 130.38 o -9 10 1 72.11 -26.82 186.84 o -8 10 1 964.51 790.10 104.00 o -7 10 1 1024.78 744.19 111.88 o 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