#------------------------------------------------------------------------------ #$Date: 2011-09-28 14:24:46 +0000 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://cod.ibt.lt/cod/hkl/2/01/25/2012517.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_2012517_Fobs loop_ _publ_author_name 'Esquius, Gl\`oria' 'Pons, Josefina' 'Y\'a\~nez, Ram\'on' 'Ros, Josep' 'Solans, Xavier' 'Font-Bardia, Merc\`e' _publ_section_title ; Bis[\m-4-(ethylammoniomethyl)-3,5-dimethylpyrazolato-\k^2^N^1^:N^2^]bis[(\h^4^-1,5-cyclooctadiene)rhodium(I)] dichloride dichloromethane methanol solvate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m133 _journal_page_last m134 _journal_volume 58 _journal_year 2002 _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 108.240 _cell_angle_gamma 90.000 _cell_length_a 12.5870 _cell_length_b 25.7620 _cell_length_c 13.2400 _exptl_crystal_F_000 1888.00 _reflns_d_resolution_high 0.7101 _[local]_cod_data_source_file ob1049Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C 32H 54N 6RH 2, CH2CL, H3COH, 2 CL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 464.17 _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 6 0 0 13469.29 12723.49 217.84 o 8 0 0 23064.06 22452.59 350.32 o 10 0 0 201.42 256.47 49.33 o 12 0 0 5816.85 6123.40 177.93 o 14 0 0 998.39 1085.87 91.73 o 16 0 0 418.24 548.33 98.11 o 3 1 0 134465.75 124950.47 4163.06 o 5 1 0 20287.91 19344.20 727.65 o 7 1 0 5948.81 5812.33 110.37 o 9 1 0 974.52 906.30 32.64 o 11 1 0 6130.01 6116.40 180.15 o 13 1 0 411.09 398.83 48.02 o 15 1 0 988.84 1184.73 73.47 o 2 2 0 19112.34 17167.08 1167.63 o 4 2 0 152676.45 148396.25 6656.87 o 6 2 0 38.29 34.93 16.52 o 8 2 0 22959.84 22100.25 484.87 o 10 2 0 9003.07 9319.65 422.52 o 12 2 0 1795.92 1889.29 116.54 o 14 2 0 289.63 280.83 53.30 o 16 2 0 540.95 628.64 114.18 o 1 3 0 45468.61 42722.28 2204.45 o 3 3 0 6565.14 6781.48 599.20 o 5 3 0 10802.27 10651.35 602.37 o 7 3 0 23537.84 22627.19 1047.76 o 9 3 0 1674.97 1656.52 93.96 o 11 3 0 4201.69 4186.11 109.06 o 13 3 0 122.37 154.50 40.44 o 15 3 0 1098.12 1307.04 123.75 o 0 4 0 87178.16 109153.40 368.33 o 2 4 0 43285.37 43572.79 2395.13 o 4 4 0 70956.77 67110.37 4064.96 o 6 4 0 1316.32 1120.76 25.35 o 8 4 0 12673.58 12724.84 724.20 o 10 4 0 540.83 522.00 37.81 o 12 4 0 5704.61 5839.10 121.87 o 14 4 0 1102.14 1263.27 66.14 o 16 4 0 249.43 290.23 62.32 o 5 5 0 2447.51 2376.25 172.94 o 7 5 0 22320.05 21531.04 1089.62 o 9 5 0 3227.49 3077.34 216.18 o 11 5 0 4050.79 4261.37 265.93 o 13 5 0 295.20 343.22 45.66 o 15 5 0 823.56 892.07 69.04 o 2 6 0 164.00 188.13 12.24 o 4 6 0 38603.67 36909.00 2256.14 o 6 6 0 351.05 432.32 22.73 o 8 6 0 26823.30 26558.08 1615.24 o 10 6 0 3185.97 3172.22 61.72 o 12 6 0 1241.86 1287.77 57.32 o 14 6 0 108.65 167.90 48.02 o 16 6 0 294.96 269.02 125.96 o 1 7 0 1189.40 1079.88 19.60 o 3 7 0 24913.17 24849.90 1188.01 o 5 7 0 8477.74 7633.48 628.85 o 7 7 0 13339.73 13275.88 848.08 o 9 7 0 2716.11 2763.41 59.44 o 11 7 0 2943.42 3001.00 70.73 o 13 7 0 201.97 183.07 108.92 o 15 7 0 459.32 494.76 63.01 o 0 8 0 215458.38 228236.20 717.27 o 2 8 0 35046.18 37016.79 1764.34 o 4 8 0 7304.71 7073.11 406.58 o 6 8 0 761.13 782.09 71.92 o 8 8 0 13281.41 13083.65 936.49 o 10 8 0 296.79 308.73 44.48 o 12 8 0 3165.06 3376.66 173.49 o 14 8 0 434.94 411.21 53.21 o 16 8 0 315.16 357.04 75.52 o 1 9 0 13498.76 14183.62 343.52 o 3 9 0 54106.48 53245.77 2167.73 o 5 9 0 5375.07 5532.40 404.51 o 7 9 0 5112.73 5173.28 322.74 o 9 9 0 4432.21 4287.73 115.85 o 11 9 0 1584.29 1519.45 88.69 o 13 9 0 124.58 113.79 98.81 o 15 9 0 600.89 749.03 67.86 o 0 10 0 28830.70 27993.48 264.68 o 4 10 0 18298.25 17891.24 743.04 o 6 10 0 97.24 126.91 22.62 o 8 10 0 13567.21 13661.48 840.32 o 10 10 0 923.13 955.12 45.14 o 12 10 0 613.71 679.13 54.93 o 14 10 0 2.70 50.97 45.66 o 16 10 0 269.49 334.35 68.32 o 1 11 0 762.00 695.83 34.09 o 3 11 0 12323.09 11895.25 542.80 o 5 11 0 15103.46 15734.59 958.67 o 7 11 0 7199.76 6833.92 389.95 o 9 11 0 353.24 382.97 38.20 o 11 11 0 1598.30 1609.79 59.75 o 13 11 0 126.54 124.41 79.54 o 15 11 0 191.84 261.13 63.32 o 0 12 0 12742.38 12206.88 208.14 o 2 12 0 1660.19 2140.56 67.63 o 4 12 0 6619.93 6123.51 119.70 o 6 12 0 2.96 16.44 30.49 o 8 12 0 2558.31 2574.67 144.81 o 10 12 0 84.52 88.28 69.29 o 12 12 0 1733.82 1791.65 94.92 o 14 12 0 177.05 197.58 92.01 o 1 13 0 4724.95 5209.21 105.53 o 3 13 0 754.01 638.93 26.25 o 5 13 0 1055.12 974.45 33.36 o 7 13 0 3043.45 2900.29 136.78 o 9 13 0 748.01 798.24 53.21 o 11 13 0 857.59 900.28 53.56 o 13 13 0 102.05 120.26 70.53 o 15 13 0 268.33 349.12 67.03 o 0 14 0 3139.75 3226.54 94.51 o 2 14 0 4538.96 4159.19 94.19 o 4 14 0 2714.84 2534.21 140.93 o 6 14 0 455.04 530.43 66.78 o 8 14 0 2483.51 2410.43 133.31 o 10 14 0 502.73 579.51 95.06 o 12 14 0 258.83 336.34 95.20 o 14 14 0 7.53 10.06 49.59 o 1 15 0 4502.54 4796.63 114.61 o 3 15 0 1167.29 1074.22 32.70 o 5 15 0 1415.51 1306.97 38.30 o 7 15 0 1831.88 1765.89 50.70 o 9 15 0 20.25 -33.74 70.23 o 11 15 0 578.45 605.24 56.07 o 13 15 0 84.86 -112.52 112.52 o 15 15 0 18.14 76.32 65.82 o 0 16 0 12108.23 11720.41 247.77 o 2 16 0 235.95 173.40 27.14 o 4 16 0 71.83 -14.28 57.53 o 6 16 0 660.44 579.03 57.23 o 8 16 0 1.10 14.34 42.21 o 10 16 0 97.89 109.96 40.57 o 12 16 0 769.51 769.33 61.83 o 14 16 0 1.52 -86.49 143.01 o 1 17 0 9412.54 10072.75 178.52 o 3 17 0 1650.05 1667.99 75.38 o 5 17 0 26.13 27.01 39.74 o 7 17 0 71.98 87.48 37.33 o 9 17 0 337.98 348.75 48.78 o 11 17 0 155.81 196.52 48.87 o 13 17 0 116.33 186.04 48.93 o 0 18 0 5026.49 5200.28 143.01 o 2 18 0 2514.01 2418.14 56.54 o 4 18 0 579.20 529.57 37.76 o 6 18 0 310.09 305.60 54.46 o 8 18 0 309.61 348.75 40.09 o 10 18 0 4.06 22.61 58.06 o 12 18 0 2.77 21.38 64.48 o 14 18 0 45.54 -69.46 113.49 o 1 19 0 78.52 90.85 62.78 o 3 19 0 2960.00 2953.05 197.20 o 5 19 0 4308.02 4443.66 137.19 o 7 19 0 9.29 48.65 43.27 o 9 19 0 50.74 -80.43 80.43 o 11 19 0 0.82 -16.49 120.01 o 13 19 0 19.84 -2.84 86.35 o 0 20 0 298.85 317.16 45.46 o 2 20 0 432.30 480.62 91.18 o 4 20 0 930.94 927.65 47.23 o 6 20 0 52.60 60.21 52.66 o 8 20 0 242.36 289.94 40.82 o 10 20 0 245.39 280.94 49.46 o 12 20 0 51.90 78.98 76.08 o 1 21 0 1711.67 1723.42 88.83 o 3 21 0 135.04 119.90 36.54 o 5 21 0 767.56 639.90 69.70 o 7 21 0 119.91 109.96 46.85 o 9 21 0 170.71 241.18 64.99 o 11 21 0 130.94 140.40 83.28 o 13 21 0 77.03 124.54 107.26 o 0 22 0 2238.48 2029.27 76.50 o 2 22 0 1320.27 1351.75 91.60 o 4 22 0 473.12 510.64 56.54 o 6 22 0 342.50 326.44 59.73 o 8 22 0 5.70 24.40 57.22 o 10 22 0 192.84 143.79 85.23 o 12 22 0 59.64 109.30 55.59 o 1 23 0 4285.46 4312.68 99.16 o 3 23 0 238.27 145.52 55.43 o 5 23 0 0.05 -79.07 79.07 o 7 23 0 26.51 30.94 41.62 o 9 23 0 11.44 9.30 85.38 o 11 23 0 205.65 258.63 55.06 o 0 24 0 5867.89 5909.58 170.44 o 2 24 0 880.36 896.46 81.90 o 4 24 0 1076.31 1095.43 61.53 o 6 24 0 26.31 20.36 73.24 o 8 24 0 534.64 534.82 92.99 o 10 24 0 562.39 550.67 59.11 o 12 24 0 24.83 27.56 58.40 o 1 25 0 1507.32 1458.83 54.45 o 3 25 0 533.22 580.94 61.66 o 5 25 0 1068.89 1123.93 122.91 o 7 25 0 1066.37 1081.31 59.89 o 9 25 0 139.24 162.19 82.59 o 11 25 0 398.94 350.52 62.88 o 0 26 0 4907.45 4947.00 153.26 o 2 26 0 49.49 69.63 38.11 o 4 26 0 1147.98 1093.49 55.28 o 6 26 0 377.53 405.05 49.41 o 8 26 0 431.34 443.65 57.87 o 10 26 0 293.04 195.66 140.80 o 1 27 0 946.10 949.09 71.08 o 3 27 0 2210.57 2127.53 70.06 o 5 27 0 1.47 -42.35 89.92 o 7 27 0 845.16 878.45 61.52 o 9 27 0 7.37 -3.16 52.42 o 11 27 0 417.10 397.42 69.67 o 0 28 0 1716.68 1629.35 90.08 o 2 28 0 430.81 401.19 51.32 o 4 28 0 1063.27 1085.33 65.96 o 6 28 0 279.54 292.29 72.34 o 8 28 0 900.35 900.20 68.28 o 10 28 0 328.59 388.31 57.98 o 1 29 0 563.09 581.02 53.79 o 3 29 0 1130.88 1094.07 62.59 o 5 29 0 96.49 63.96 66.10 o 7 29 0 1530.59 1513.27 77.11 o 9 29 0 25.11 53.69 82.45 o 0 30 0 2180.44 2213.58 109.19 o 2 30 0 846.79 772.99 60.82 o 4 30 0 1289.97 1316.63 124.72 o 6 30 0 106.81 94.12 61.81 o 8 30 0 771.22 738.16 73.09 o 1 31 0 473.33 441.49 73.16 o 3 31 0 2770.03 2691.64 130.25 o 5 31 0 290.05 325.13 80.93 o 7 31 0 804.90 848.98 90.35 o 0 32 0 2597.88 2561.38 123.34 o 2 32 0 76.12 82.06 62.54 o 4 32 0 1663.42 1703.09 79.47 o 6 32 0 173.61 140.63 110.16 o 1 33 0 1174.81 1139.79 73.49 o 3 33 0 1165.90 1193.34 75.73 o 5 33 0 481.30 514.26 64.26 o 0 34 0 2731.87 2659.54 140.51 o 2 34 0 59.93 41.50 146.75 o 4 34 0 1496.16 1547.76 84.44 o 1 35 0 792.14 769.87 73.29 o 3 35 0 1419.48 1361.68 82.43 o 0 36 0 1435.32 1411.34 121.94 o -17 1 1 12.30 -38.80 143.29 o -15 1 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