#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218734.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_2218734_Fobs loop_ _publ_author_name 'P\'erez, Hiram' 'Corr\^ea, Rodrigo S.' 'Duque, Julio' 'Plut\'in, Ana M.' 'O'Reilly, Beatriz' _publ_section_title ; cis-Bis(N-benzoyl-N',N'-dibenzylthioureato-\k^2^O,S)nickel(II) ; _journal_coeditor_code HY2137 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m916 _journal_volume 64 _journal_year 2008 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.5640 _cell_length_b 19.7870 _cell_length_c 33.8580 _exptl_crystal_F_000 1624.00 _reflns_d_resolution_high 0.9000 _[local]_cod_data_source_file hy2137Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Hiram2 in P 21 21 21' _shelx_refln_list_code 4 _shelx_F_calc_maximum 194.67 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 689.18 836.55 77.43 o 4 0 0 945.81 976.70 109.31 o 6 0 0 23.68 165.92 117.25 o 1 1 0 101.22 103.72 24.67 o 2 1 0 684.47 628.39 31.51 o 3 1 0 11801.07 11350.68 430.75 o 4 1 0 13.50 58.32 32.07 o 5 1 0 22.11 293.38 102.78 o 6 1 0 1.93 307.70 1001.62 o 1 2 0 20545.47 18751.93 236.52 o 2 2 0 400.20 417.32 14.37 o 3 2 0 158.58 265.80 32.68 o 4 2 0 183.96 187.46 55.07 o 5 2 0 233.34 313.27 66.25 o 6 2 0 158.99 117.14 990.92 o 1 3 0 2106.55 2084.51 34.51 o 2 3 0 1143.47 1116.40 27.74 o 3 3 0 1028.23 1092.35 47.18 o 4 3 0 607.28 648.42 84.24 o 5 3 0 68.35 141.98 58.04 o 6 3 0 97.16 97.80 52.67 o 0 4 0 1311.76 1484.10 56.79 o 1 4 0 584.43 647.65 21.13 o 2 4 0 2141.12 2005.23 44.43 o 3 4 0 649.85 691.95 34.16 o 4 4 0 439.91 386.24 127.55 o 5 4 0 309.31 326.95 87.58 o 6 4 0 0.52 115.75 65.50 o 1 5 0 945.10 1049.93 30.54 o 2 5 0 6089.91 6043.33 138.73 o 3 5 0 484.26 564.46 38.44 o 4 5 0 406.15 396.86 30.12 o 5 5 0 273.05 220.81 67.19 o 6 5 0 245.37 166.23 84.54 o 0 6 0 8248.43 8129.40 183.53 o 1 6 0 504.57 545.59 40.04 o 2 6 0 5.99 268.18 39.80 o 3 6 0 336.92 420.13 22.25 o 4 6 0 355.46 392.15 51.21 o 5 6 0 251.57 266.20 45.35 o 1 7 0 341.51 382.79 23.78 o 2 7 0 3719.79 3726.67 94.51 o 3 7 0 265.56 255.18 30.31 o 4 7 0 411.92 415.31 67.86 o 5 7 0 1751.72 1645.53 92.75 o 0 8 0 260.42 301.90 32.89 o 1 8 0 6588.93 6604.83 124.53 o 2 8 0 1657.01 1600.41 53.43 o 3 8 0 538.66 573.59 71.22 o 4 8 0 103.01 107.67 34.04 o 5 8 0 380.61 507.03 66.09 o 1 9 0 4248.99 4222.36 81.32 o 2 9 0 4931.69 4825.18 90.45 o 3 9 0 5.55 52.05 18.39 o 4 9 0 36.09 69.98 52.67 o 5 9 0 0.13 144.49 56.33 o 0 10 0 827.81 991.31 44.98 o 1 10 0 390.58 428.57 25.90 o 2 10 0 415.14 452.34 29.51 o 3 10 0 1087.99 942.40 79.08 o 4 10 0 718.26 757.15 73.73 o 5 10 0 550.66 545.93 89.36 o 1 11 0 508.57 598.00 35.06 o 2 11 0 1094.26 1097.51 42.12 o 3 11 0 17.45 129.58 35.41 o 4 11 0 2.21 107.90 49.29 o 5 11 0 9.60 119.28 45.81 o 0 12 0 332.41 412.49 55.27 o 1 12 0 603.60 695.88 30.62 o 2 12 0 3642.74 3433.53 78.55 o 3 12 0 524.64 609.62 57.32 o 4 12 0 25.25 126.76 45.98 o 5 12 0 40.86 290.26 97.14 o 1 13 0 1111.32 1216.92 51.90 o 2 13 0 335.55 423.93 96.84 o 3 13 0 173.40 289.14 54.29 o 4 13 0 325.46 277.58 52.42 o 0 14 0 49.51 75.29 33.99 o 1 14 0 1503.78 1502.70 52.42 o 2 14 0 2475.23 2469.54 81.49 o 3 14 0 1772.62 1930.46 223.58 o 4 14 0 278.75 296.98 85.66 o 1 15 0 261.81 298.99 31.60 o 2 15 0 176.79 157.70 39.18 o 3 15 0 189.05 194.46 45.03 o 4 15 0 155.12 130.30 62.99 o 0 16 0 769.72 732.51 78.32 o 1 16 0 1354.74 1265.96 65.33 o 2 16 0 5.63 108.84 32.15 o 3 16 0 128.82 201.75 52.52 o 4 16 0 67.56 66.90 30.09 o 1 17 0 325.81 370.93 51.47 o 2 17 0 460.37 526.96 127.20 o 3 17 0 12.57 111.11 47.23 o 0 18 0 85.64 126.54 75.25 o 1 18 0 300.77 340.21 62.47 o 2 18 0 92.20 133.67 47.01 o 3 18 0 24.04 140.51 60.41 o 1 19 0 1029.87 682.30 200.11 o 2 19 0 163.57 175.85 64.71 o 3 19 0 243.98 178.09 166.14 o 0 20 0 568.59 715.33 124.93 o 1 20 0 0.90 95.14 42.70 o 2 20 0 383.78 410.01 136.12 o 1 21 0 870.24 923.84 193.26 o 1 0 1 4206.07 4032.04 77.93 o 2 0 1 39.98 161.94 54.64 o 3 0 1 848.06 821.15 48.76 o 4 0 1 573.49 431.41 77.33 o 5 0 1 398.93 275.76 78.93 o 6 0 1 287.90 120.83 65.66 o -6 1 1 236.78 447.14 239.83 o -5 1 1 1292.28 1381.16 128.77 o -4 1 1 573.16 524.91 63.15 o -3 1 1 3136.14 2917.27 127.99 o -2 1 1 2278.59 2151.53 82.02 o -1 1 1 6787.53 6184.28 299.81 o 1 1 1 6547.53 5790.04 291.97 o 2 1 1 2131.33 1984.41 42.06 o 3 1 1 3187.45 2964.99 126.31 o 4 1 1 533.67 444.37 79.48 o 5 1 1 1210.82 1330.21 139.97 o 6 1 1 271.64 248.05 105.13 o -6 2 1 46.88 97.20 51.69 o -5 2 1 515.18 526.49 75.22 o -4 2 1 482.33 454.25 126.65 o -3 2 1 7000.61 6946.18 327.74 o -2 2 1 161.35 167.77 41.16 o -1 2 1 3013.46 3004.61 139.28 o 1 2 1 2803.80 2868.89 138.82 o 2 2 1 222.62 234.93 12.09 o 3 2 1 7224.17 7217.57 327.41 o 4 2 1 455.92 444.12 70.22 o 5 2 1 537.22 595.87 68.55 o 6 2 1 27.25 110.42 55.43 o -6 3 1 187.08 282.08 130.26 o -5 3 1 530.84 534.05 95.71 o -4 3 1 386.59 454.76 60.74 o -3 3 1 4177.98 4014.73 142.48 o -2 3 1 618.94 650.37 23.17 o -1 3 1 5077.37 5131.11 113.31 o 0 3 1 3851.52 2798.68 1091.81 o 1 3 1 4675.41 4761.13 142.80 o 2 3 1 601.37 589.29 37.39 o 3 3 1 4054.08 4093.81 103.54 o 4 3 1 362.89 361.45 42.51 o 5 3 1 529.26 504.66 127.23 o 6 3 1 200.20 137.63 86.93 o -6 4 1 107.68 146.37 76.41 o -5 4 1 488.49 521.59 77.98 o -4 4 1 33.71 93.44 93.15 o -3 4 1 1712.87 1562.98 51.97 o -2 4 1 4069.50 3999.43 73.24 o -1 4 1 4331.24 4889.04 101.17 o 0 4 1 2089.47 2295.10 70.47 o 1 4 1 4263.72 4661.79 255.47 o 2 4 1 4215.39 4136.21 93.04 o 3 4 1 1809.58 1709.50 64.28 o 4 4 1 49.24 81.74 41.96 o 5 4 1 460.26 702.49 96.99 o 6 4 1 78.99 192.40 120.96 o -6 5 1 175.67 124.38 63.17 o -5 5 1 174.90 217.86 73.45 o -4 5 1 605.25 655.09 69.83 o -3 5 1 6584.90 6353.64 138.43 o -2 5 1 305.95 384.58 42.56 o -1 5 1 6923.96 6588.56 111.56 o 0 5 1 811.53 688.95 23.22 o 1 5 1 6428.10 6214.82 112.93 o 2 5 1 225.50 321.49 33.44 o 3 5 1 6619.20 6570.21 179.60 o 4 5 1 635.90 616.13 27.24 o 5 5 1 183.35 186.61 32.15 o 6 5 1 188.98 136.31 94.54 o -5 6 1 267.24 260.27 34.07 o -4 6 1 17.52 50.76 16.35 o -3 6 1 593.49 556.96 30.43 o -2 6 1 1902.84 1884.81 55.42 o -1 6 1 2872.39 3189.14 112.08 o 0 6 1 245.08 279.54 29.81 o 1 6 1 3197.57 3394.80 74.23 o 2 6 1 1976.46 1999.67 37.46 o 3 6 1 594.50 593.98 36.43 o 4 6 1 33.83 69.73 48.30 o 5 6 1 230.31 212.82 36.98 o -5 7 1 47.34 118.89 34.09 o -4 7 1 355.46 402.99 29.58 o -3 7 1 246.03 276.65 24.19 o -2 7 1 1639.64 1791.08 50.59 o -1 7 1 5431.73 5548.34 96.55 o 0 7 1 809.91 809.67 50.98 o 1 7 1 4871.85 4843.30 94.21 o 2 7 1 1645.36 1770.35 34.94 o 3 7 1 185.33 208.48 20.69 o 4 7 1 309.96 315.45 31.34 o 5 7 1 49.26 118.76 42.40 o -5 8 1 403.45 489.36 93.23 o -4 8 1 344.00 351.36 35.72 o -3 8 1 614.71 588.48 26.70 o -2 8 1 833.97 856.80 29.69 o -1 8 1 2904.02 2846.39 77.40 o 0 8 1 163.60 139.74 21.02 o 1 8 1 3121.53 3089.66 60.75 o 2 8 1 962.06 1013.64 37.32 o 3 8 1 634.15 611.91 26.09 o 4 8 1 282.19 324.24 70.86 o 5 8 1 428.90 517.50 85.03 o -5 9 1 188.19 247.88 74.01 o -4 9 1 217.05 265.44 44.56 o -3 9 1 372.63 428.18 43.32 o -2 9 1 4782.95 4674.64 85.80 o -1 9 1 12086.23 11956.64 226.82 o 0 9 1 4921.25 4654.47 138.16 o 1 9 1 11218.66 10999.62 204.55 o 2 9 1 5074.79 4971.16 146.42 o 3 9 1 411.11 393.89 29.00 o 4 9 1 274.37 276.83 37.54 o 5 9 1 163.34 870.58 178.28 o -5 10 1 61.24 113.45 71.51 o -4 10 1 153.43 190.87 26.88 o -3 10 1 387.56 407.03 49.00 o -2 10 1 6059.36 5819.44 123.25 o -1 10 1 3573.38 3438.95 70.83 o 0 10 1 1867.14 1808.03 54.63 o 1 10 1 3655.12 3570.21 74.81 o 2 10 1 6096.03 5966.37 125.88 o 3 10 1 393.28 477.90 36.84 o 4 10 1 167.92 178.44 46.89 o 5 10 1 81.43 154.74 52.81 o -5 11 1 159.22 106.62 54.19 o -4 11 1 884.29 969.83 130.03 o -3 11 1 372.13 379.95 49.99 o -2 11 1 2721.53 2644.88 68.71 o -1 11 1 5435.04 5443.47 112.11 o 0 11 1 5276.57 5301.11 111.67 o 1 11 1 5495.89 5506.10 112.81 o 2 11 1 2783.41 2698.60 66.22 o 3 11 1 367.33 302.60 41.10 o 4 11 1 850.44 872.22 71.21 o 5 11 1 148.53 161.68 70.74 o -5 12 1 18.64 52.57 43.98 o -4 12 1 502.30 548.70 77.07 o -3 12 1 53.19 132.94 33.40 o -2 12 1 2163.90 2133.42 62.28 o -1 12 1 2659.79 2560.48 66.24 o 0 12 1 1176.64 1125.47 42.58 o 1 12 1 2594.88 2546.73 63.03 o 2 12 1 2200.76 2269.39 69.52 o 3 12 1 55.60 207.06 44.83 o 4 12 1 575.67 584.33 134.34 o 5 12 1 28.99 66.24 49.06 o -4 13 1 231.58 120.32 40.48 o -3 13 1 1322.50 1307.08 73.76 o -2 13 1 538.70 513.65 38.76 o -1 13 1 1032.59 1046.03 43.35 o 0 13 1 649.50 627.13 45.56 o 1 13 1 1163.61 1258.84 44.09 o 2 13 1 498.26 472.58 67.57 o 3 13 1 1174.19 1078.39 93.61 o 4 13 1 205.40 104.49 38.93 o -4 14 1 85.15 141.69 48.16 o -3 14 1 127.36 106.03 62.35 o -2 14 1 1235.39 1287.59 72.69 o -1 14 1 118.15 154.78 26.59 o 0 14 1 26.04 75.15 24.27 o 1 14 1 75.07 60.37 16.83 o 2 14 1 1281.89 1371.28 59.39 o 3 14 1 171.57 325.89 70.36 o 4 14 1 113.30 155.39 58.22 o -4 15 1 68.86 171.45 59.91 o -3 15 1 4.75 94.74 31.94 o -2 15 1 1656.16 1549.99 66.86 o -1 15 1 16.57 106.08 27.31 o 0 15 1 2263.74 2276.44 75.90 o 1 15 1 11.93 57.31 18.67 o 2 15 1 1540.16 1544.10 102.19 o 3 15 1 12.08 123.61 51.55 o 4 15 1 64.51 131.87 51.63 o -4 16 1 285.22 122.88 60.10 o -3 16 1 28.36 182.38 50.78 o -2 16 1 275.35 194.63 41.33 o -1 16 1 138.72 117.83 28.36 o 0 16 1 143.53 149.10 35.22 o 1 16 1 139.63 221.88 47.88 o 2 16 1 284.68 303.37 53.19 o 3 16 1 10.37 110.58 44.90 o 4 16 1 278.67 214.83 173.49 o -3 17 1 258.41 207.75 71.60 o -2 17 1 139.59 251.12 52.74 o -1 17 1 305.38 325.61 56.37 o 0 17 1 101.44 185.37 38.83 o 1 17 1 258.47 239.01 53.21 o 2 17 1 145.37 280.27 109.31 o 3 17 1 286.04 353.69 133.03 o -3 18 1 192.53 179.59 67.62 o -2 18 1 135.67 179.88 107.74 o -1 18 1 808.62 903.79 95.14 o 0 18 1 653.08 807.46 78.39 o 1 18 1 854.73 962.87 86.77 o 2 18 1 162.46 210.89 79.23 o 3 18 1 192.97 95.47 77.96 o -3 19 1 83.44 117.67 62.93 o -2 19 1 110.75 146.34 139.08 o -1 19 1 416.72 423.95 69.86 o 0 19 1 368.60 324.79 80.15 o 1 19 1 407.10 588.36 95.54 o 2 19 1 90.36 199.68 61.58 o 3 19 1 108.68 204.53 136.51 o -2 20 1 55.50 173.58 70.42 o -1 20 1 217.65 182.08 45.81 o 0 20 1 1.48 124.31 45.34 o 1 20 1 219.59 201.98 79.97 o 2 20 1 59.49 237.46 90.81 o -1 21 1 154.82 242.20 126.84 o 0 21 1 180.02 146.98 45.69 o 1 21 1 150.91 97.03 99.75 o 1 0 2 9060.88 8217.61 308.90 o 2 0 2 271.36 271.99 37.19 o 3 0 2 2333.43 2186.63 118.16 o 4 0 2 9.82 50.78 24.73 o 5 0 2 2.79 97.25 48.05 o 6 0 2 96.99 145.62 67.39 o -6 1 2 157.18 104.42 57.77 o -5 1 2 87.78 168.78 73.14 o -4 1 2 1862.14 1823.58 171.55 o -3 1 2 1893.11 1977.79 86.28 o -2 1 2 4291.55 4307.84 75.78 o -1 1 2 29295.60 27465.38 408.44 o 1 1 2 29376.17 28287.64 620.93 o 2 1 2 3928.69 4041.43 63.82 o 3 1 2 1845.21 1893.18 58.61 o 4 1 2 1921.41 1901.28 107.54 o 5 1 2 86.97 149.11 64.42 o 6 1 2 142.69 129.58 67.01 o -6 2 2 77.82 89.11 51.18 o -5 2 2 28.17 137.67 53.88 o -4 2 2 18.52 73.86 40.97 o -3 2 2 2069.29 2120.11 119.98 o -2 2 2 982.11 933.11 30.70 o -1 2 2 6774.76 6354.87 106.52 o 1 2 2 6260.73 5963.78 92.94 o 2 2 2 966.83 938.64 44.40 o 3 2 2 2166.96 2158.93 56.53 o 4 2 2 31.34 85.82 33.81 o 5 2 2 40.52 88.34 46.13 o 6 2 2 79.95 134.54 1075.86 o -6 3 2 56.37 156.18 80.98 o -5 3 2 135.69 123.20 61.67 o -4 3 2 438.74 143.78 133.38 o -3 3 2 75.03 78.59 18.22 o -2 3 2 1984.81 1831.82 34.98 o -1 3 2 2099.40 2101.06 39.33 o 0 3 2 27953.87 9467.47 5638.28 o 1 3 2 1964.25 1932.64 39.64 o 2 3 2 1850.95 1748.27 35.88 o 3 3 2 98.43 135.61 22.14 o 4 3 2 407.61 410.03 50.80 o 5 3 2 113.54 188.10 62.94 o 6 3 2 60.08 132.13 64.73 o -6 4 2 14.28 69.47 40.52 o -5 4 2 194.19 188.77 72.13 o -4 4 2 787.59 803.45 52.39 o -3 4 2 91.55 116.91 27.53 o -2 4 2 2378.64 2292.73 57.88 o -1 4 2 12152.90 11290.29 240.33 o 0 4 2 30474.58 28512.47 856.32 o 1 4 2 12711.24 11693.02 251.16 o 2 4 2 2251.40 2138.34 51.11 o 3 4 2 121.51 105.17 15.23 o 4 4 2 743.33 787.34 44.33 o 5 4 2 195.60 254.13 97.72 o 6 4 2 21.58 105.73 89.73 o -6 5 2 8.21 112.89 58.06 o -5 5 2 182.96 168.14 116.44 o -4 5 2 211.76 226.16 33.27 o -3 5 2 656.81 667.26 257.89 o -2 5 2 2548.30 2497.85 50.43 o -1 5 2 5533.43 5532.22 89.36 o 0 5 2 2271.38 2765.61 107.76 o 1 5 2 5581.62 5437.81 92.01 o 2 5 2 2562.31 2485.40 46.45 o 3 5 2 794.37 825.16 37.32 o 4 5 2 164.01 191.91 28.35 o 5 5 2 157.81 138.90 35.50 o 6 5 2 10.68 78.86 66.89 o -5 6 2 64.18 90.94 34.17 o -4 6 2 760.04 740.86 37.36 o -3 6 2 154.41 158.94 20.53 o -2 6 2 1893.72 1812.60 43.10 o -1 6 2 3962.52 4137.72 150.10 o 0 6 2 47.37 120.15 17.82 o 1 6 2 4244.63 4475.15 133.54 o 2 6 2 1778.31 1754.32 84.10 o 3 6 2 217.38 252.37 24.67 o 4 6 2 773.40 745.77 40.00 o 5 6 2 71.27 86.04 37.52 o -5 7 2 851.43 834.57 70.46 o -4 7 2 1121.50 1041.76 44.37 o -3 7 2 1684.40 1651.50 43.34 o -2 7 2 846.10 770.80 36.36 o -1 7 2 3376.80 3393.09 65.43 o 0 7 2 2713.97 2724.59 59.19 o 1 7 2 3347.48 3324.02 69.02 o 2 7 2 824.27 736.47 42.73 o 3 7 2 1612.71 1684.87 43.54 o 4 7 2 1072.44 1019.86 46.58 o 5 7 2 874.11 946.81 64.10 o -5 8 2 285.87 506.54 144.67 o -4 8 2 132.89 136.05 30.41 o -3 8 2 673.69 678.68 34.80 o -2 8 2 3691.26 3840.12 80.18 o -1 8 2 5481.46 5331.97 94.77 o 0 8 2 170.70 277.36 25.98 o 1 8 2 5246.32 5040.83 82.58 o 2 8 2 3747.28 3837.76 100.95 o 3 8 2 755.17 810.71 31.57 o 4 8 2 152.94 179.92 71.02 o 5 8 2 298.67 422.51 125.03 o -5 9 2 456.46 478.65 85.12 o -4 9 2 262.59 276.16 30.28 o -3 9 2 419.26 400.41 22.84 o -2 9 2 1357.08 1414.66 54.56 o -1 9 2 175.24 293.67 75.90 o 0 9 2 658.07 753.02 30.92 o 1 9 2 191.26 319.64 46.22 o 2 9 2 1325.66 1348.28 78.29 o 3 9 2 441.26 421.80 47.60 o 4 9 2 270.26 328.11 65.12 o 5 9 2 436.87 529.44 168.52 o -5 10 2 210.95 156.71 67.78 o -4 10 2 312.07 390.90 38.16 o -3 10 2 547.94 609.42 35.57 o -2 10 2 1170.65 1319.27 50.51 o -1 10 2 711.26 886.15 87.80 o 0 10 2 37.00 99.26 21.14 o 1 10 2 726.95 881.94 54.93 o 2 10 2 1343.97 1455.70 53.96 o 3 10 2 540.98 582.41 57.05 o 4 10 2 226.49 208.78 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