#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:22:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180856 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/87/2018719.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_2018719_Fobs loop_ _publ_author_name 'Hern\'andez-Ju\'arez, Mart\'in' 'Salazar-Pereda, Veronica' 'Padilla-Mart\'inez, Itzia I.' 'Garc\'ia-B\'aez, Efr\'en V.' _publ_section_title ; Carbonyl--carbonyl and carbonyl--\p interactions as directing motifs in the supramolecular structure of carbonyl(3-oxopenta-1,4-diene-1,5-diyl)[tris(3,5-dimethyl-1H-pyrazol-1-yl-\kN^2^)methane]iridium(III) trifluoromethanesulfonate ; _journal_coeditor_code OV3018 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m367 _journal_page_last m369 _journal_volume 68 _journal_year 2012 _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 115.506 _cell_angle_gamma 90.000 _cell_length_a 13.1441 _cell_length_b 16.2686 _cell_length_c 14.0631 _exptl_crystal_F_000 1464.00 _reflns_d_resolution_high 0.8033 _cod_data_source_file ov3018Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SRL70-Martin morado in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 436.21 _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 2818.56 3575.69 162.84 o 2 0 0 190277.45 196895.44 1177.73 o 3 0 0 7928.51 7416.24 159.45 o 4 0 0 49327.98 53617.53 2179.48 o 5 0 0 43581.11 46914.17 1437.75 o 6 0 0 6501.31 6100.22 369.35 o 7 0 0 20038.81 21019.64 1387.21 o 8 0 0 4488.30 5676.18 602.28 o 9 0 0 9008.52 9528.97 344.85 o 10 0 0 6537.71 6576.87 320.28 o 11 0 0 1260.21 1288.28 153.28 o 12 0 0 3104.16 3698.90 297.42 o 13 0 0 11.89 -92.60 92.60 o 14 0 0 537.08 867.24 122.29 o 1 1 0 56332.29 58890.49 870.35 o 2 1 0 21185.05 24121.37 271.20 o 3 1 0 310.25 364.16 23.15 o 4 1 0 43446.65 46121.93 573.56 o 5 1 0 171.89 116.06 27.81 o 6 1 0 14762.51 14821.45 286.58 o 7 1 0 3876.21 3932.04 153.17 o 8 1 0 15750.76 13806.72 352.12 o 9 1 0 7067.86 6457.20 162.32 o 10 1 0 2351.01 2110.11 108.11 o 11 1 0 2842.01 2594.62 139.32 o 12 1 0 9.16 12.96 63.16 o 13 1 0 734.09 898.17 106.53 o 14 1 0 160.67 275.10 58.77 o 0 2 0 753.90 1200.46 30.89 o 1 2 0 899.08 1001.90 25.65 o 2 2 0 4496.59 4889.93 107.63 o 3 2 0 6002.14 6491.55 95.76 o 4 2 0 796.21 975.49 43.01 o 5 2 0 2065.12 2219.96 61.32 o 6 2 0 3885.12 4497.89 129.11 o 7 2 0 323.87 280.42 44.62 o 8 2 0 1764.51 1524.40 110.17 o 9 2 0 11.11 -35.38 44.14 o 10 2 0 550.85 633.53 51.29 o 11 2 0 128.20 81.32 63.30 o 12 2 0 186.53 162.14 79.57 o 13 2 0 8.13 111.44 62.60 o 14 2 0 44.50 28.09 51.43 o 1 3 0 3354.91 3121.58 51.87 o 2 3 0 21601.28 22220.20 498.75 o 3 3 0 4108.92 4768.34 124.82 o 4 3 0 507.32 334.90 26.76 o 5 3 0 170.60 192.42 35.67 o 6 3 0 13393.52 12442.08 251.70 o 7 3 0 387.01 386.80 81.30 o 8 3 0 5677.77 5354.77 185.65 o 9 3 0 2418.08 2011.44 79.22 o 10 3 0 2053.53 1908.05 98.33 o 11 3 0 1597.92 1595.68 105.31 o 12 3 0 113.21 164.62 65.27 o 13 3 0 487.35 536.23 88.27 o 14 3 0 96.36 -10.83 128.58 o 0 4 0 178466.00 179643.73 2042.78 o 1 4 0 7254.53 7411.40 94.66 o 2 4 0 63115.00 62919.97 1350.26 o 3 4 0 2377.65 2165.47 72.23 o 4 4 0 2710.52 2592.61 70.07 o 5 4 0 9766.22 9467.59 274.59 o 6 4 0 5.88 144.75 36.27 o 7 4 0 12250.34 11554.65 298.61 o 8 4 0 3762.62 3619.04 110.23 o 9 4 0 4864.91 4422.35 118.36 o 10 4 0 9102.31 9079.46 215.18 o 11 4 0 362.51 330.74 63.93 o 12 4 0 2451.47 2706.73 177.44 o 13 4 0 36.29 99.53 34.04 o 14 4 0 744.73 936.67 98.84 o 1 5 0 62561.40 63952.73 755.25 o 2 5 0 10185.05 10980.81 147.71 o 3 5 0 16695.30 15845.07 405.97 o 4 5 0 17278.83 16851.57 408.88 o 5 5 0 588.31 618.36 53.19 o 6 5 0 18745.59 16730.88 306.09 o 7 5 0 677.02 607.37 68.43 o 8 5 0 15215.69 14979.95 271.99 o 9 5 0 4206.76 3802.06 112.88 o 10 5 0 1608.64 1651.50 109.06 o 11 5 0 2023.61 1965.03 118.78 o 12 5 0 27.17 27.64 52.74 o 13 5 0 878.38 1050.70 106.23 o 14 5 0 172.18 299.59 100.33 o 0 6 0 27307.93 30688.48 628.56 o 1 6 0 355.29 348.25 26.31 o 2 6 0 18877.21 20283.26 248.94 o 3 6 0 4169.93 4172.96 140.85 o 4 6 0 5043.39 5282.83 133.13 o 5 6 0 8936.06 8699.07 209.59 o 6 6 0 137.14 82.17 49.09 o 7 6 0 3122.91 2750.22 142.00 o 8 6 0 472.56 323.35 75.37 o 9 6 0 1589.49 1416.22 90.11 o 10 6 0 1222.39 1218.05 97.77 o 11 6 0 44.23 43.10 51.42 o 12 6 0 323.53 350.72 110.28 o 13 6 0 31.91 5.10 89.39 o 14 6 0 258.51 463.67 106.32 o 1 7 0 2147.25 2128.14 58.42 o 2 7 0 698.16 620.72 38.11 o 3 7 0 12.71 52.03 29.76 o 4 7 0 724.61 686.73 55.05 o 5 7 0 44.79 32.79 54.30 o 6 7 0 1572.19 1465.22 112.55 o 7 7 0 103.08 151.29 38.36 o 8 7 0 1900.38 1828.42 99.76 o 9 7 0 268.64 221.00 87.48 o 10 7 0 169.76 118.72 104.36 o 11 7 0 244.86 107.61 63.90 o 12 7 0 6.70 21.72 52.10 o 13 7 0 20.93 59.18 49.95 o 0 8 0 46061.82 51288.65 734.89 o 1 8 0 1487.81 1810.72 74.28 o 2 8 0 25993.77 28422.38 496.68 o 3 8 0 2878.85 3316.76 113.33 o 4 8 0 5703.55 5987.14 224.62 o 5 8 0 3917.79 3383.44 152.76 o 6 8 0 515.53 543.57 66.06 o 7 8 0 7990.36 7211.33 338.33 o 8 8 0 2877.43 2751.67 143.35 o 9 8 0 2525.19 2514.53 226.04 o 10 8 0 3637.70 3405.27 842.83 o 11 8 0 330.72 409.26 104.10 o 12 8 0 1670.99 1978.22 166.13 o 13 8 0 0.77 65.63 39.58 o 1 9 0 23843.16 27632.31 688.97 o 2 9 0 6655.26 6314.73 149.66 o 3 9 0 12802.06 13180.34 213.49 o 4 9 0 15275.93 13828.26 396.44 o 5 9 0 658.58 583.62 71.13 o 6 9 0 18248.79 17770.22 481.43 o 7 9 0 112.50 149.32 48.25 o 8 9 0 12442.78 10792.47 684.64 o 9 9 0 2971.11 2702.77 239.98 o 10 9 0 1235.30 1292.12 169.95 o 11 9 0 2091.42 2618.40 215.98 o 12 9 0 29.85 -14.18 52.17 o 13 9 0 874.26 1037.35 148.12 o 0 10 0 15782.02 14016.31 722.50 o 1 10 0 1749.68 2023.62 86.26 o 2 10 0 10498.17 10767.23 234.95 o 3 10 0 2995.50 2940.83 128.56 o 4 10 0 3685.50 3541.16 137.52 o 5 10 0 4843.04 4634.97 119.80 o 6 10 0 200.78 200.21 48.58 o 7 10 0 5322.79 5231.41 189.95 o 8 10 0 777.79 679.31 91.95 o 9 10 0 1349.69 1331.19 182.56 o 10 10 0 1050.76 1290.88 175.24 o 11 10 0 65.98 41.12 67.39 o 12 10 0 980.55 1140.30 119.92 o 1 11 0 222.33 343.00 47.14 o 2 11 0 112.20 98.80 74.29 o 3 11 0 626.17 650.22 38.56 o 4 11 0 0.65 -5.09 24.60 o 5 11 0 27.25 -10.06 25.95 o 6 11 0 473.26 460.05 48.25 o 7 11 0 204.88 237.58 53.28 o 8 11 0 5.89 -124.91 134.51 o 9 11 0 3.83 -57.60 113.98 o 10 11 0 2.82 -68.62 68.62 o 11 11 0 24.73 76.62 70.30 o 12 11 0 1.73 -52.34 52.34 o 0 12 0 7681.20 7653.76 192.03 o 1 12 0 167.70 203.47 39.79 o 2 12 0 6586.83 6762.02 128.24 o 3 12 0 931.91 875.56 59.04 o 4 12 0 1273.18 1223.72 60.61 o 5 12 0 1210.83 1169.68 61.28 o 6 12 0 317.00 306.70 57.96 o 7 12 0 2077.29 2078.12 147.18 o 8 12 0 691.59 740.99 113.43 o 9 12 0 448.64 534.18 122.86 o 10 12 0 1194.60 1514.65 170.34 o 11 12 0 52.04 37.34 52.80 o 1 13 0 8340.96 8250.64 159.89 o 2 13 0 3361.86 3118.62 96.47 o 3 13 0 3486.46 3191.57 108.51 o 4 13 0 8566.75 8646.89 224.82 o 5 13 0 569.10 480.38 55.81 o 6 13 0 8229.11 8778.46 275.42 o 7 13 0 8.62 64.34 47.50 o 8 13 0 4604.55 5198.25 484.28 o 9 13 0 1634.88 1945.99 146.63 o 10 13 0 1089.63 1201.25 134.42 o 11 13 0 988.48 1350.56 258.70 o 0 14 0 8629.74 7758.85 195.31 o 1 14 0 335.57 395.24 44.03 o 2 14 0 7304.90 6975.61 171.28 o 3 14 0 1954.10 2000.56 101.01 o 4 14 0 1202.43 1308.30 91.07 o 5 14 0 3009.65 2954.16 156.43 o 6 14 0 113.69 127.60 44.14 o 7 14 0 2631.98 2966.88 184.48 o 8 14 0 430.16 488.23 98.57 o 9 14 0 1171.44 1375.06 126.44 o 10 14 0 861.10 1048.44 111.17 o 1 15 0 1339.14 1449.66 82.20 o 2 15 0 2.98 14.74 40.29 o 3 15 0 893.74 825.71 74.93 o 4 15 0 13.05 -2.60 39.43 o 5 15 0 4.63 15.76 39.86 o 6 15 0 70.31 91.27 46.90 o 7 15 0 4.57 -43.93 43.93 o 8 15 0 103.82 55.47 59.40 o 9 15 0 66.24 44.53 46.09 o 0 16 0 2824.26 2751.17 221.33 o 1 16 0 1.99 5.20 38.54 o 2 16 0 1613.09 1618.64 92.28 o 3 16 0 592.34 602.26 61.84 o 4 16 0 353.43 358.55 51.56 o 5 16 0 418.39 510.59 60.39 o 6 16 0 102.69 123.08 62.91 o 7 16 0 202.05 268.65 72.88 o 8 16 0 107.49 28.95 48.24 o 1 17 0 3566.51 3357.00 139.88 o 2 17 0 1621.69 1725.62 99.62 o 3 17 0 958.85 898.25 76.31 o 4 17 0 3715.73 3673.02 142.67 o 5 17 0 151.68 128.65 39.90 o 6 17 0 2735.43 2964.62 173.33 o 7 17 0 14.64 -28.49 49.94 o 0 18 0 4924.24 4916.25 211.33 o 1 18 0 302.43 200.47 42.81 o 2 18 0 2780.98 2780.50 111.53 o 3 18 0 1678.75 1658.85 86.00 o 4 18 0 534.80 457.33 52.54 o 5 18 0 1879.85 1897.39 112.00 o 6 18 0 0.32 38.47 44.91 o 1 19 0 2017.99 1933.65 84.20 o 2 19 0 135.85 136.45 32.55 o 3 19 0 712.46 663.61 47.13 o 4 19 0 286.10 312.98 38.51 o 5 19 0 47.50 64.85 52.98 o 0 20 0 24.05 151.68 38.40 o 1 20 0 10.31 -29.79 29.79 o 2 20 0 2.27 -23.35 34.59 o -15 1 1 462.49 984.33 200.56 o -14 1 1 177.93 179.05 79.05 o -13 1 1 79.13 115.61 80.69 o -12 1 1 255.42 429.04 109.44 o -11 1 1 200.31 80.58 32.99 o -10 1 1 1554.95 1382.94 70.29 o -9 1 1 4354.62 3921.20 128.63 o -8 1 1 1794.28 1446.77 107.33 o -7 1 1 12161.29 11989.46 377.73 o -6 1 1 95.78 111.40 20.18 o -5 1 1 11227.49 11471.09 127.77 o -4 1 1 7729.60 8503.02 92.68 o -3 1 1 57560.43 62640.01 394.30 o -2 1 1 13771.12 11868.28 85.73 o -1 1 1 12554.05 12430.42 96.11 o 0 1 1 38205.21 39637.47 581.30 o 1 1 1 4373.55 5233.38 79.48 o 2 1 1 57282.09 59864.96 865.11 o 3 1 1 1064.40 1036.43 76.99 o 4 1 1 15827.78 16147.42 328.45 o 5 1 1 9262.62 9735.43 237.86 o 6 1 1 6723.86 7255.19 196.59 o 7 1 1 14812.24 13731.86 290.97 o 8 1 1 947.33 1002.26 57.42 o 9 1 1 8106.98 7405.01 211.91 o 10 1 1 686.40 723.25 76.42 o 11 1 1 921.91 903.87 87.19 o 12 1 1 386.99 196.31 83.44 o 13 1 1 47.14 13.24 65.88 o 14 1 1 217.85 236.89 97.95 o -15 2 1 614.79 1408.23 226.50 o -14 2 1 924.38 1504.67 133.29 o -13 2 1 2672.09 3396.99 212.61 o -12 2 1 145.26 161.85 76.37 o -11 2 1 7450.13 7393.14 216.72 o -10 2 1 308.81 346.49 42.17 o -9 2 1 16361.19 16890.54 412.76 o -8 2 1 7104.68 7290.30 433.54 o -7 2 1 10415.21 10919.51 310.11 o -6 2 1 16462.20 18396.53 340.51 o -5 2 1 37.93 124.97 16.89 o -4 2 1 26392.23 27130.77 215.80 o -3 2 1 164.77 230.46 14.51 o -2 2 1 49899.74 49188.86 202.32 o -1 2 1 139900.66 141194.83 425.57 o 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18416.57 459.93 o 3 3 1 1427.16 1422.94 70.24 o 4 3 1 10308.11 11082.99 223.43 o 5 3 1 5306.03 4350.58 197.85 o 6 3 1 6314.42 6185.26 181.35 o 7 3 1 15676.52 13755.51 286.46 o 8 3 1 8.82 -24.79 37.89 o 9 3 1 7834.10 7748.42 178.13 o 10 3 1 566.65 397.45 77.39 o 11 3 1 956.14 915.33 80.00 o 12 3 1 908.96 1058.67 122.67 o 13 3 1 9.78 -51.78 51.78 o 14 3 1 639.21 962.10 140.20 o -14 4 1 34.63 91.38 72.36 o -13 4 1 18.89 13.62 70.03 o -12 4 1 49.35 -3.69 48.54 o -11 4 1 852.57 813.75 82.55 o -10 4 1 51.42 54.75 34.87 o -9 4 1 152.76 98.87 32.04 o -8 4 1 683.62 585.41 76.88 o -7 4 1 132.66 66.43 35.62 o -6 4 1 3561.80 3615.30 133.84 o -5 4 1 460.87 464.08 38.71 o -4 4 1 577.00 540.13 39.82 o -3 4 1 1739.02 1897.01 53.50 o -2 4 1 8967.78 9240.09 348.45 o -1 4 1 1129.76 1440.14 39.22 o 0 4 1 16600.47 18150.50 296.79 o 1 4 1 291.32 563.73 38.09 o 2 4 1 3934.36 4424.15 95.69 o 3 4 1 2024.55 2002.92 62.93 o 4 4 1 1642.23 1515.69 84.78 o 5 4 1 3259.76 3001.96 116.76 o 6 4 1 436.27 423.75 49.92 o 7 4 1 255.22 223.71 56.76 o 8 4 1 866.72 845.22 51.96 o 9 4 1 53.95 3.28 28.31 o 10 4 1 342.43 430.40 53.96 o 11 4 1 4.57 -42.82 42.82 o 12 4 1 84.30 73.78 40.81 o 13 4 1 135.56 75.31 43.10 o 14 4 1 13.70 -0.51 39.90 o -14 5 1 67.60 9.35 47.44 o -13 5 1 184.98 252.00 75.10 o -12 5 1 165.45 162.18 56.37 o -11 5 1 10.56 46.95 65.94 o -10 5 1 861.12 713.73 80.25 o -9 5 1 453.50 466.28 46.56 o -8 5 1 2721.09 2355.98 127.25 o -7 5 1 2846.11 2764.77 134.56 o -6 5 1 1159.95 979.70 85.36 o -5 5 1 4493.83 4191.40 112.27 o -4 5 1 1542.78 1764.10 67.85 o -3 5 1 6456.71 5858.15 102.68 o -2 5 1 6848.45 7558.46 252.17 o -1 5 1 2675.63 2601.40 57.24 o 0 5 1 19717.44 22365.07 215.19 o 1 5 1 1960.38 1972.39 49.31 o 2 5 1 10945.76 11373.31 268.87 o 3 5 1 2369.66 2269.60 111.11 o 4 5 1 2665.96 2769.11 103.37 o 5 5 1 1711.03 1385.52 79.71 o 6 5 1 1203.19 940.50 73.10 o 7 5 1 2826.92 2678.85 140.72 o 8 5 1 128.45 118.18 33.98 o 9 5 1 913.85 890.64 56.14 o 10 5 1 541.70 460.20 61.90 o 11 5 1 40.67 32.30 44.95 o 12 5 1 201.27 154.88 53.00 o 13 5 1 3.97 76.83 59.84 o -14 6 1 499.62 657.73 87.07 o -13 6 1 1607.51 1754.65 156.90 o -12 6 1 159.02 61.85 151.45 o -11 6 1 5013.75 5086.22 239.04 o -10 6 1 86.31 111.77 59.76 o -9 6 1 10288.93 9782.36 223.74 o -8 6 1 3232.86 3048.28 114.70 o -7 6 1 6325.60 6003.84 216.65 o -6 6 1 16175.95 15706.42 328.13 o -5 6 1 13.72 56.29 33.47 o -4 6 1 19787.22 19489.65 279.14 o -3 6 1 3703.97 4177.78 112.02 o -2 6 1 48133.66 51832.18 1121.54 o -1 6 1 36911.75 39565.57 371.47 o 0 6 1 29879.26 31999.62 197.40 o 1 6 1 54979.77 59805.71 626.35 o 2 6 1 100.36 119.16 25.31 o 3 6 1 14935.31 14540.59 263.62 o 4 6 1 649.97 495.87 55.25 o 5 6 1 2661.70 2361.31 105.68 o 6 6 1 9767.32 9342.02 269.06 o 7 6 1 3.28 10.34 25.37 o 8 6 1 9885.45 9342.00 232.99 o 9 6 1 2020.66 2093.51 119.55 o 10 6 1 3038.91 2870.10 151.10 o 11 6 1 2330.27 2388.45 143.56 o 12 6 1 531.09 621.86 148.59 o 13 6 1 838.04 1071.37 91.73 o -14 7 1 408.28 550.78 82.96 o -13 7 1 298.38 465.96 90.04 o 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