#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/84/2018478.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_2018478_Fobs loop_ _publ_author_name 'Vera, Daniela B.' 'Osa Codesido, Nicol\'as' 'De Candia, Ariel G.' 'Albor\'es, Pablo' 'Slep, Leonardo D.' _publ_section_title ; Chlorido(4,4'-dimethoxy-2,2'-bipyridine)(1,4,7-trimethyl-1,4,7-triazacyclononane)ruthenium(II) perchlorate acetonitrile disolvate and aqua(4,4'-dimethoxy-2,2'-bipyridine)(1,4,7-trimethyl-1,4,7-triazacyclononane)ruthenium(II) bis(perchlorate) dihydrate ; _journal_coeditor_code GZ3210 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m127 _journal_page_last m130 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.464 _cell_angle_beta 96.740 _cell_angle_gamma 103.386 _cell_length_a 8.1705 _cell_length_b 10.3825 _cell_length_c 18.1967 _exptl_crystal_F_000 764.00 _reflns_d_resolution_high 0.7827 _[local]_cod_data_source_file gz3210IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_3 in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.57 _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 _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 9238.08 9241.35 147.64 o 3 0 0 995.55 903.84 52.66 o 4 0 0 210.42 212.08 22.67 o 5 0 0 62.21 64.52 14.25 o 6 0 0 1255.50 1195.79 76.48 o 7 0 0 113.94 94.01 21.03 o 8 0 0 216.42 262.97 36.71 o 9 0 0 278.09 320.82 56.79 o -10 1 0 46.51 70.91 29.96 o -9 1 0 42.29 52.15 22.98 o -8 1 0 8.79 -35.62 23.75 o -7 1 0 1128.34 1161.57 97.51 o -6 1 0 426.96 388.40 34.64 o -5 1 0 371.39 228.33 37.73 o -4 1 0 759.18 575.88 75.07 o -3 1 0 1595.48 1288.10 70.12 o -2 1 0 129.08 113.77 7.10 o 2 1 0 29.61 22.69 6.51 o 3 1 0 0.08 4.60 4.21 o 4 1 0 1892.69 1731.69 65.74 o 5 1 0 243.45 270.50 24.24 o 6 1 0 361.03 301.05 35.69 o 7 1 0 693.46 721.14 58.37 o 8 1 0 172.99 235.37 36.53 o 9 1 0 22.76 -3.50 13.33 o -10 2 0 86.10 128.08 37.54 o -9 2 0 211.83 174.30 39.26 o -8 2 0 487.32 617.39 70.46 o -7 2 0 0.09 -5.88 11.89 o -6 2 0 1397.42 1442.11 101.78 o -5 2 0 5.57 -3.54 14.84 o -4 2 0 25.83 23.12 6.83 o -3 2 0 4.03 4.60 2.65 o -2 2 0 12499.91 12769.92 145.48 o -1 2 0 4632.46 4549.24 62.77 o 0 2 0 25534.23 26729.70 327.57 o 1 2 0 804.01 858.15 32.42 o 2 2 0 3487.09 3301.97 55.50 o 3 2 0 518.96 526.19 30.51 o 4 2 0 266.99 264.81 29.42 o 5 2 0 392.92 457.75 46.90 o 6 2 0 309.07 288.37 26.34 o 7 2 0 265.13 307.86 40.04 o 8 2 0 112.39 126.52 28.49 o 9 2 0 184.56 263.83 42.42 o -10 3 0 49.58 36.46 22.07 o -9 3 0 312.49 333.48 56.50 o -8 3 0 5.80 2.78 18.61 o -7 3 0 1242.57 1305.09 114.73 o -6 3 0 699.65 772.15 42.36 o -5 3 0 1148.62 791.74 115.02 o -4 3 0 6404.30 5359.71 397.94 o -3 3 0 1916.04 1833.72 101.07 o -2 3 0 9417.09 9692.70 167.47 o -1 3 0 80.41 83.70 8.72 o 0 3 0 1146.21 996.47 39.52 o 1 3 0 430.97 501.71 27.56 o 2 3 0 5056.23 4969.38 136.54 o 3 3 0 101.88 93.62 11.60 o 4 3 0 990.50 969.28 47.94 o 5 3 0 73.22 77.20 15.61 o 6 3 0 73.56 68.70 13.71 o 7 3 0 181.57 219.78 29.96 o 8 3 0 69.42 96.93 25.48 o 9 3 0 17.19 -15.98 16.36 o -10 4 0 168.74 179.82 59.79 o -9 4 0 156.43 176.54 40.02 o -8 4 0 901.23 1067.17 94.41 o -7 4 0 0.85 -16.66 11.11 o -6 4 0 1482.39 1589.93 66.62 o -5 4 0 937.56 838.90 78.09 o -4 4 0 341.40 272.25 27.36 o -3 4 0 3685.83 3576.15 178.00 o -2 4 0 4284.47 4060.00 150.46 o -1 4 0 46.27 27.74 5.24 o 0 4 0 13.13 3.39 6.99 o 1 4 0 8334.87 8895.55 389.88 o 2 4 0 264.05 233.36 22.71 o 3 4 0 4740.71 4797.95 234.90 o 4 4 0 482.50 405.40 33.89 o 5 4 0 67.88 78.08 17.25 o 6 4 0 219.28 180.23 24.94 o 7 4 0 74.98 107.45 25.84 o 8 4 0 79.91 87.26 28.45 o -10 5 0 15.93 0.55 20.25 o -9 5 0 225.91 212.72 45.99 o -8 5 0 6.29 5.38 17.58 o -7 5 0 1543.34 1764.50 112.49 o -6 5 0 2479.73 2458.23 228.00 o -5 5 0 379.17 369.60 25.08 o -4 5 0 1802.55 1502.01 285.18 o -3 5 0 161.03 167.25 53.96 o -2 5 0 548.58 657.35 29.52 o -1 5 0 305.19 413.11 29.25 o 0 5 0 4616.40 4437.77 137.50 o 1 5 0 57.94 44.52 11.65 o 2 5 0 2543.90 2473.16 159.62 o 3 5 0 18.97 5.71 10.99 o 4 5 0 758.32 774.67 72.04 o 5 5 0 680.49 697.73 89.12 o 6 5 0 17.32 14.91 10.18 o 7 5 0 249.62 353.92 123.72 o 8 5 0 44.19 71.78 30.88 o -9 6 0 39.94 46.50 35.60 o -8 6 0 1042.31 1207.93 81.83 o -7 6 0 234.68 285.00 47.18 o -6 6 0 599.58 580.96 41.25 o -5 6 0 113.26 97.44 17.06 o -4 6 0 121.58 97.71 17.01 o -3 6 0 10.63 -0.48 9.23 o -2 6 0 766.58 740.06 70.20 o -1 6 0 346.80 332.50 29.36 o 0 6 0 1366.11 1342.57 51.46 o 1 6 0 369.74 317.07 29.67 o 2 6 0 40.50 7.97 19.42 o 3 6 0 553.93 629.31 65.48 o 4 6 0 147.60 171.52 25.14 o 5 6 0 93.01 93.03 22.34 o 6 6 0 458.79 407.42 70.30 o 7 6 0 46.03 64.37 40.22 o -9 7 0 216.91 248.22 40.60 o -8 7 0 352.00 432.16 63.41 o -7 7 0 474.16 510.55 64.34 o -6 7 0 2192.39 2029.98 319.73 o -5 7 0 587.65 543.31 59.49 o -4 7 0 1238.72 1145.52 91.41 o -3 7 0 1.87 -13.16 8.77 o -2 7 0 21.79 16.50 12.39 o -1 7 0 1497.24 1433.17 128.49 o 0 7 0 2752.72 2909.95 199.38 o 1 7 0 16.81 5.68 9.29 o 2 7 0 792.95 829.92 104.87 o 3 7 0 226.50 266.47 32.67 o 4 7 0 499.94 551.01 89.93 o 5 7 0 210.37 233.63 37.94 o 6 7 0 46.01 37.91 19.22 o 7 7 0 95.57 153.26 67.48 o -9 8 0 0.15 -20.79 20.88 o -8 8 0 332.75 420.57 66.64 o -7 8 0 321.91 339.33 53.20 o -6 8 0 108.44 90.43 23.34 o -5 8 0 685.12 570.00 63.70 o -4 8 0 343.63 344.37 40.61 o -3 8 0 15.55 33.09 11.77 o -2 8 0 2150.74 2165.09 215.21 o -1 8 0 488.79 406.57 37.68 o 0 8 0 867.94 808.50 71.37 o 1 8 0 795.29 811.53 106.05 o 2 8 0 19.32 22.17 12.31 o 3 8 0 285.46 304.17 37.10 o 4 8 0 196.66 244.09 34.24 o 5 8 0 15.10 1.74 12.87 o 6 8 0 81.48 65.32 45.73 o -9 9 0 109.69 149.75 58.33 o -8 9 0 118.21 123.08 37.27 o -7 9 0 45.75 61.70 37.83 o -6 9 0 1456.63 1333.50 399.06 o -5 9 0 0.55 -24.52 18.97 o -4 9 0 777.75 824.35 59.42 o -3 9 0 54.12 48.55 15.85 o -2 9 0 1.58 -8.96 13.83 o -1 9 0 5.07 -12.09 12.88 o 0 9 0 329.02 320.00 36.37 o 1 9 0 12.16 8.81 12.06 o 2 9 0 1028.73 1072.06 131.83 o 3 9 0 293.53 310.37 41.54 o 4 9 0 130.31 81.78 26.62 o 5 9 0 94.23 100.09 34.88 o -8 10 0 109.44 124.98 45.58 o -7 10 0 107.58 40.96 25.19 o -6 10 0 4.20 10.35 21.26 o -5 10 0 1215.20 1228.61 214.84 o -4 10 0 386.32 325.79 49.15 o -3 10 0 11.31 10.47 12.65 o -2 10 0 218.92 225.93 32.10 o -1 10 0 99.22 86.18 20.88 o 0 10 0 312.27 248.80 42.87 o 1 10 0 491.10 549.93 70.73 o 2 10 0 0.07 -1.90 16.12 o 3 10 0 95.25 64.15 31.03 o 4 10 0 80.88 123.41 58.12 o -7 11 0 55.87 96.22 47.58 o -6 11 0 611.55 833.06 115.32 o -5 11 0 10.78 17.04 16.37 o -4 11 0 513.25 512.31 64.12 o -3 11 0 149.10 130.38 28.51 o -2 11 0 7.87 -18.48 15.73 o -1 11 0 214.48 228.82 34.50 o 0 11 0 321.48 303.14 39.49 o 1 11 0 0.85 -3.74 14.17 o 2 11 0 208.59 253.03 38.34 o 3 11 0 96.95 111.66 31.80 o -6 12 0 42.60 -16.30 24.56 o -5 12 0 126.85 102.82 27.40 o -4 12 0 253.24 251.50 38.22 o -3 12 0 6.96 -4.70 25.73 o -2 12 0 149.99 166.91 30.31 o -1 12 0 41.50 37.02 16.36 o 0 12 0 79.15 106.13 20.65 o 1 12 0 117.99 88.05 34.23 o -4 13 0 60.54 73.25 27.46 o -3 13 0 136.66 133.53 30.66 o -2 13 0 17.53 6.71 23.60 o -1 13 0 31.27 33.56 36.83 o 1 -13 1 190.94 222.02 73.76 o 2 -13 1 218.44 159.48 44.83 o 3 -13 1 20.69 21.34 27.03 o 4 -13 1 30.32 3.34 17.75 o -2 -12 1 67.89 51.01 36.11 o -1 -12 1 3.54 3.33 27.74 o 0 -12 1 186.39 193.23 46.11 o 1 -12 1 135.69 57.36 25.33 o 2 -12 1 48.14 74.24 21.21 o 3 -12 1 316.97 331.72 43.55 o 4 -12 1 36.24 23.21 24.98 o 5 -12 1 81.91 98.50 27.60 o 6 -12 1 148.04 217.35 62.58 o -3 -11 1 26.61 18.57 19.97 o -2 -11 1 18.17 11.70 12.34 o -1 -11 1 570.46 569.24 67.38 o 0 -11 1 148.32 108.29 31.64 o 1 -11 1 41.61 34.85 16.39 o 2 -11 1 312.02 337.61 41.56 o 3 -11 1 7.40 27.21 16.92 o 4 -11 1 629.00 572.28 55.13 o 5 -11 1 334.66 249.51 79.77 o 6 -11 1 14.00 -23.56 28.03 o 7 -11 1 108.97 77.02 39.30 o -4 -10 1 0.53 -19.49 18.80 o -3 -10 1 75.55 60.33 19.52 o -2 -10 1 187.13 148.04 57.72 o -1 -10 1 37.89 39.78 25.37 o 0 -10 1 102.27 71.93 18.66 o 1 -10 1 469.11 511.23 47.78 o 2 -10 1 113.47 106.03 22.82 o 3 -10 1 720.23 703.70 108.24 o 4 -10 1 155.97 206.87 32.30 o 5 -10 1 361.10 271.90 103.84 o 6 -10 1 318.34 342.40 71.20 o 7 -10 1 13.01 -13.93 21.97 o 8 -10 1 1.98 -18.44 26.46 o -5 -9 1 3.05 -1.48 38.02 o -4 -9 1 99.84 81.22 24.16 o -3 -9 1 188.39 166.98 58.19 o -2 -9 1 8.46 14.41 13.93 o -1 -9 1 451.45 485.27 59.32 o 0 -9 1 128.44 132.94 35.40 o 1 -9 1 39.77 29.86 16.84 o 2 -9 1 959.51 1093.28 143.85 o 3 -9 1 365.77 293.85 44.69 o 4 -9 1 197.24 173.92 26.34 o 5 -9 1 783.26 649.08 118.94 o 6 -9 1 356.13 300.87 63.82 o 7 -9 1 52.63 52.95 29.20 o 8 -9 1 210.16 189.92 45.17 o 9 -9 1 2.80 -20.48 26.73 o -6 -8 1 5.75 7.43 38.41 o -5 -8 1 350.93 359.77 154.78 o -4 -8 1 34.93 33.46 30.18 o -3 -8 1 286.97 370.99 41.28 o -2 -8 1 2.01 -9.23 12.44 o -1 -8 1 394.49 366.76 45.98 o 0 -8 1 0.72 -19.64 16.43 o 1 -8 1 2302.27 2297.36 202.83 o 2 -8 1 188.73 224.31 27.68 o 3 -8 1 2305.62 2300.43 240.61 o 4 -8 1 783.31 770.62 66.49 o 5 -8 1 410.07 351.69 52.60 o 6 -8 1 902.23 900.68 109.32 o 7 -8 1 42.72 83.70 25.92 o 8 -8 1 10.11 50.98 28.60 o 9 -8 1 148.82 164.66 32.24 o -7 -7 1 63.42 85.07 44.49 o -6 -7 1 272.44 302.37 112.16 o -5 -7 1 21.74 11.53 13.23 o -4 -7 1 312.30 306.19 48.11 o -3 -7 1 55.93 49.37 21.52 o -2 -7 1 1.23 -1.81 10.14 o -1 -7 1 943.06 985.01 89.89 o 0 -7 1 5411.45 5576.76 409.87 o 1 -7 1 466.43 478.02 36.63 o 2 -7 1 1874.39 2103.13 192.42 o 3 -7 1 193.35 151.43 15.35 o 4 -7 1 153.65 114.50 18.95 o 5 -7 1 817.22 809.29 72.81 o 6 -7 1 267.56 277.77 43.78 o 7 -7 1 803.65 913.35 85.21 o 8 -7 1 548.76 666.68 76.69 o 9 -7 1 0.01 3.88 46.74 o -7 -6 1 237.11 207.11 67.73 o -6 -6 1 2.98 21.39 13.22 o -5 -6 1 827.23 917.18 127.57 o -4 -6 1 0.95 -2.61 13.91 o -3 -6 1 930.01 950.39 109.58 o -2 -6 1 25.77 5.80 10.06 o -1 -6 1 854.38 952.18 52.34 o 0 -6 1 15.73 21.75 9.98 o 1 -6 1 5642.12 5926.14 322.65 o 2 -6 1 2944.81 3091.63 209.59 o 3 -6 1 577.44 439.30 51.74 o 4 -6 1 1340.47 1210.40 80.77 o 5 -6 1 465.24 456.50 68.16 o 6 -6 1 1639.17 1692.23 162.53 o 7 -6 1 256.37 276.48 45.42 o 8 -6 1 7.37 14.35 31.37 o 9 -6 1 267.39 350.56 59.04 o -8 -5 1 38.24 38.68 37.45 o -7 -5 1 7.30 56.34 155.19 o -6 -5 1 754.57 873.93 59.98 o -5 -5 1 182.70 151.49 24.31 o -4 -5 1 717.15 715.75 48.03 o -3 -5 1 810.23 920.29 51.80 o -2 -5 1 120.48 80.82 17.17 o -1 -5 1 523.91 555.69 42.91 o 0 -5 1 3970.39 4218.21 96.49 o 1 -5 1 2158.47 2355.19 66.45 o 2 -5 1 3202.70 3358.30 114.94 o 3 -5 1 82.44 75.88 10.25 o 4 -5 1 6.37 -3.00 9.75 o 5 -5 1 2318.59 2306.11 165.21 o 6 -5 1 858.96 891.89 51.63 o 7 -5 1 137.60 142.68 25.77 o 8 -5 1 353.94 372.06 55.00 o 9 -5 1 25.19 13.42 29.37 o 10 -5 1 33.33 28.55 20.82 o -8 -4 1 10.65 36.23 17.19 o -7 -4 1 783.06 894.70 59.08 o -6 -4 1 100.49 94.42 18.34 o -5 -4 1 1351.58 1393.51 109.93 o -4 -4 1 2444.11 2490.01 133.92 o -3 -4 1 20.79 15.40 7.78 o -2 -4 1 3380.65 3696.07 95.06 o -1 -4 1 75.14 26.98 10.16 o 0 -4 1 316.16 263.51 19.26 o 1 -4 1 10.15 13.61 4.36 o 2 -4 1 5572.85 5769.40 91.49 o 3 -4 1 1539.36 1485.35 52.98 o 4 -4 1 654.68 409.22 72.40 o 5 -4 1 196.04 94.61 22.91 o 6 -4 1 756.37 776.67 42.25 o 7 -4 1 156.12 153.61 22.23 o 8 -4 1 0.01 -0.68 17.84 o 9 -4 1 188.25 205.78 44.80 o 10 -4 1 89.94 98.85 34.24 o -9 -3 1 33.60 25.11 18.29 o -8 -3 1 22.81 28.91 17.78 o -7 -3 1 1.83 40.80 35.93 o -6 -3 1 574.96 604.63 39.60 o -5 -3 1 1331.71 1385.12 63.08 o -4 -3 1 1317.91 1377.50 58.76 o -3 -3 1 10996.41 11396.50 213.42 o -2 -3 1 312.73 392.93 21.74 o -1 -3 1 1410.25 1475.70 50.50 o 0 -3 1 8.55 9.63 5.43 o 1 -3 1 200.91 237.91 11.12 o 2 -3 1 5244.52 5218.40 308.62 o 3 -3 1 7141.43 7188.91 195.30 o 4 -3 1 452.68 331.24 18.15 o 5 -3 1 1334.94 1077.71 77.88 o 6 -3 1 1500.55 1471.78 67.32 o 7 -3 1 617.49 628.00 51.29 o 8 -3 1 604.01 739.10 76.60 o 9 -3 1 37.59 58.16 24.07 o 10 -3 1 36.96 38.80 29.19 o -9 -2 1 38.23 14.76 13.86 o -8 -2 1 40.93 38.12 16.74 o -7 -2 1 861.77 936.62 68.36 o -6 -2 1 132.60 149.18 19.92 o -5 -2 1 1534.31 1525.28 116.34 o -4 -2 1 3136.50 2928.54 114.33 o -3 -2 1 383.83 408.80 32.72 o -2 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1799.61 90.28 o -6 0 1 1057.72 994.63 95.94 o -5 0 1 729.85 651.50 53.87 o -4 0 1 811.90 788.72 59.93 o -3 0 1 38.00 31.20 22.26 o -2 0 1 332.02 419.79 19.56 o 2 0 1 549.87 433.87 27.44 o 3 0 1 0.08 -0.99 6.34 o 4 0 1 1746.66 1234.44 104.74 o 5 0 1 277.71 210.55 22.41 o 6 0 1 1068.28 1120.87 59.59 o 7 0 1 1130.05 1103.15 75.95 o 8 0 1 1.56 -9.86 33.36 o 9 0 1 53.03 37.30 20.06 o -10 1 1 0.79 15.73 24.21 o -9 1 1 255.65 283.54 51.73 o -8 1 1 147.11 145.32 33.84 o -7 1 1 98.75 54.87 17.50 o -6 1 1 415.88 389.01 34.60 o -5 1 1 374.07 253.65 19.57 o -4 1 1 1898.72 1533.31 118.48 o -3 1 1 3097.31 2682.25 101.93 o -2 1 1 7036.82 6518.36 137.70 o 1 1 1 2324.44 2307.48 38.65 o 2 1 1 23959.14 22798.59 541.02 o 3 1 1 950.63 832.25 60.32 o 4 1 1 278.41 181.47 33.19 o 5 1 1 2887.19 2833.70 140.80 o 6 1 1 2597.44 2752.54 147.59 o 7 1 1 13.88 -1.95 11.16 o 8 1 1 593.40 707.32 63.25 o 9 1 1 33.00 6.97 12.87 o -10 2 1 58.27 82.62 32.30 o -9 2 1 32.53 21.13 15.09 o -8 2 1 191.69 217.32 43.44 o -7 2 1 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